KEGG   COMPOUND: C00695
Entry
C00695                      Compound                               
Name
Cholic acid;
Cholate;
3alpha,7alpha,12alpha-Trihydroxy-5beta-cholanate;
3alpha,7alpha,12alpha-Trihydroxy-5beta-cholanic acid
Formula
C24H40O5
Exact mass
408.2876
Mol weight
408.57
Structure
Remark
Same as: D10699
Reaction
R02792 R02793 R02794 R02797 R02798 R05835 R07220 R07295
R07296 R11539 R12550
Pathway
map00120  Primary bile acid biosynthesis
map00121  Secondary bile acid biosynthesis
map01100  Metabolic pathways
map04976  Bile secretion
Module
M00104  Bile acid biosynthesis, cholesterol => cholate/chenodeoxycholate
M00106  Conjugated bile acid biosynthesis, cholate => taurocholate/glycocholate
Network
nt06022  Bile acid biosynthesis
Enzyme
1.1.1.159       1.1.1.176       1.14.14.139     2.8.3.25        
3.1.2.27        3.5.1.24        6.2.1.7
Brite
Compounds with biological roles [BR:br08001]
 Steroids
  24-Carbon atoms
   Cholane derivatives
    C00695  Cholic acid
Lipids [BR:br08002]
 ST  Sterol lipids
  ST04 Bile acids and derivatives
   ST0401 C24 bile acids, alcohols, and derivatives
    C00695  3alpha,7alpha,12alpha-Trihydroxy-5beta-cholanic acid
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 A ALIMENTARY TRACT AND METABOLISM
  A05 BILE AND LIVER THERAPY
   A05A BILE THERAPY
    A05AA Bile acids and derivatives
     A05AA03 Cholic acid
      D10699  Cholic acid (JAN/USAN) <JP/US>
USP drug classification [BR:br08302]
 Genetic, Enzyme, or Protein Disorder: Replacement, Modifiers, Treatment
  Cholic Acid
   D10699  Cholic acid (JAN/USAN)
Therapeutic category of drugs in Japan [BR:br08301]
 3  Agents affecting metabolism
  39  Other agents affecting metabolism
   399  Miscellaneous
    3999  Others
     D10699  Cholic acid (JAN/USAN)
Risk category of Japanese OTC drugs [BR:br08312]
 Third-class OTC drugs
  Inorganic and organic chemicals
   Cholic acid
    C00695  Cholic acid
Drug groups [BR:br08330]
 Gastrointestinal agent
  DG01956  Bile acid preparation
   D10699  Cholic acid
Target-based classification of drugs [BR:br08310]
 Nuclear receptors
  Thyroid hormone like receptors
   Liver X receptor like receptor
    NR1H4 (FXR)
     D10699  Cholic acid (JAN/USAN) <JP/US>
New drug approvals in the USA [br08319.html]
 New molecular entities and new therapeutic biological products
  D10699
New drug approvals in Europe [br08329.html]
 European public assessment reports (EPAR) authorised medicine
  D10699
New drug approvals in Japan [br08318.html]
 Drugs with new active ingredients
  D10699
New drug approvals in the USA, Europe and Japan [br08328.html]
 Approval dates by FDA, EMA and PMDA
  D10699
Other DBs
CAS: 81-25-4
PubChem: 3963
ChEBI: 16359
LIPIDMAPS: LMST04010001
PDB-CCD: CHD[PDBj]
NIKKAJI: J8.604E
LinkDB
KCF data

ATOM        29
            1   C1y C    25.7619  -22.4683
            2   C1y C    26.9363  -21.7947
            3   C1y C    24.5932  -21.7888
            4   C1y C    25.7446  -23.8270
            5   C1z C    26.9537  -20.4647
            6   C1x C    29.2452  -21.7535
            7   C1z C    23.4070  -22.4510
            8   C1x C    24.5403  -20.4359
            9   C1x C    24.5757  -24.5007
            10  O1a O    26.9192  -24.6731
            11  C1y C    28.1167  -19.8141
            12  C1y C    25.7791  -19.7451
            13  C1a C    26.9006  -19.1174
            14  C1x C    29.2566  -20.4936
            15  C1y C    23.4013  -23.7925
            16  C1x C    22.2497  -21.7773
            17  C1a C    23.4301  -21.0923
            18  C1c C    28.1340  -17.8434
            19  O1a O    25.7848  -18.3947
            20  C1x C    22.2267  -24.4718
            21  C1x C    21.0637  -22.4396
            22  C1b C    29.3084  -17.1812
            23  C1a C    26.9006  -16.9461
            24  C1y C    21.0464  -23.8099
            25  C1b C    30.4715  -17.8722
            26  O1a O    20.1249  -24.6731
            27  C6a C    31.6519  -17.2158
            28  O6a O    32.8092  -17.9066
            29  O6a O    31.6637  -16.0008
BOND        32
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 1 #Down
            10    5  11 1
            11    5  12 1
            12    5  13 1 #Up
            13    6  14 1
            14    7  15 1
            15    7  16 1
            16    7  17 1 #Up
            17   11  18 1
            18   12  19 1 #Down
            19   15  20 1
            20   16  21 1
            21   18  22 1
            22   18  23 1 #Down
            23   20  24 1
            24   22  25 1
            25   24  26 1 #Down
            26   25  27 1
            27   27  28 1
            28   27  29 2
            29    8  12 1
            30    9  15 1
            31   11  14 1
            32   21  24 1

» Japanese version

KEGG   COMPOUND: C05122
Entry
C05122                      Compound                               
Name
Taurocholate;
Taurocholic acid;
Cholyltaurine
Formula
C26H45NO7S
Exact mass
515.2917
Mol weight
515.70
Structure
Reaction
R02797 R03720
Pathway
map00120  Primary bile acid biosynthesis
map00121  Secondary bile acid biosynthesis
map00430  Taurine and hypotaurine metabolism
map01100  Metabolic pathways
map04976  Bile secretion
map04979  Cholesterol metabolism
Module
M00106  Conjugated bile acid biosynthesis, cholate => taurocholate/glycocholate
Enzyme
2.3.1.65        3.5.1.24
Brite
Compounds with biological roles [BR:br08001]
 Steroids
  24-Carbon atoms
   Cholane derivatives
    C05122  Taurocholate
Lipids [BR:br08002]
 ST  Sterol lipids
  ST04 Bile acids and derivatives
   ST0402 C26 bile acids, alcohols, and derivatives
    C05122  Taurocholic acid
  ST05 Steroid conjugates
   ST0504 Taurine conjugates
    C05122  Taurocholate
Other DBs
CAS: 81-24-3
PubChem: 7544
ChEBI: 181348 28865
LIPIDMAPS: LMST05040001
PDB-CCD: TCH[PDBj]
NIKKAJI: J8.603G
LinkDB
KCF data

ATOM        35
            1   C1y C    14.9886  -18.2170
            2   C1y C    16.0967  -17.5276
            3   C1y C    13.7484  -17.5398
            4   C1y C    14.9257  -19.5710
            5   C1z C    16.1028  -16.1674
            6   C1x C    18.4512  -17.5404
            7   C1z C    12.5834  -18.2229
            8   C1x C    13.8049  -16.1857
            9   C1x C    13.7545  -20.2357
            10  O1a O    16.0784  -20.2357
            11  C1y C    17.2800  -15.4904
            12  C1y C    14.9135  -15.4963
            13  C1a C    16.1286  -14.7519
            14  C1x C    18.4512  -16.1796
            15  C1y C    12.5834  -19.5648
            16  C1x C    11.4183  -17.5580
            17  C1a C    12.5773  -16.8993
            18  C1c C    17.2863  -13.6137
            19  O1a O    14.7932  -14.2052
            20  C1x C    11.4183  -20.2419
            21  C1x C    10.2716  -18.2229
            22  C1b C    18.4329  -12.9487
            23  C1a C    16.0709  -12.6685
            24  C1y C    10.2716  -19.5648
            25  C1b C    19.5796  -13.6197
            26  O1a O     9.1189  -20.2236
            27  C5a C    20.7324  -12.9610
            28  N1b N    21.8791  -13.6258
            29  O5a O    20.7391  -11.6312
            30  C1b C    23.0651  -12.9500
            31  C1b C    24.2626  -13.6413
            32  S4a S    25.6626  -13.6413
            33  O1d O    25.6626  -15.0413
            34  O1d O    25.6626  -12.2413
            35  O1d O    27.0626  -13.6413
BOND        38
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 1 #Down
            10    5  11 1
            11    5  12 1
            12    5  13 1 #Up
            13    6  14 1
            14    7  15 1
            15    7  16 1
            16    7  17 1 #Up
            17   11  18 1
            18   12  19 1 #Down
            19   15  20 1
            20   16  21 1
            21   18  22 1
            22   18  23 1 #Down
            23   20  24 1
            24   22  25 1
            25   24  26 1 #Down
            26   25  27 1
            27   27  28 1
            28   27  29 2
            29    8  12 1
            30    9  15 1
            31   11  14 1
            32   21  24 1
            33   28  30 1
            34   30  31 1
            35   31  32 1
            36   32  33 2
            37   32  34 2
            38   32  35 1

» Japanese version

KEGG   COMPOUND: C01921
Entry
C01921                      Compound                               
Name
Glycocholate;
Glycocholic acid;
3alpha,7alpha,12alpha-Trihydroxy-5beta-cholan-24-oylglycine
Formula
C26H43NO6
Exact mass
465.3090
Mol weight
465.62
Structure
Reaction
R03718 R05835
Pathway
map00120  Primary bile acid biosynthesis
map00121  Secondary bile acid biosynthesis
map01100  Metabolic pathways
map04976  Bile secretion
map04979  Cholesterol metabolism
Module
M00106  Conjugated bile acid biosynthesis, cholate => taurocholate/glycocholate
Enzyme
2.3.1.65        3.5.1.24
Brite
Compounds with biological roles [BR:br08001]
 Steroids
  24-Carbon atoms
   Cholane derivatives
    C01921  Glycocholate
Lipids [BR:br08002]
 ST  Sterol lipids
  ST04 Bile acids and derivatives
   ST0402 C26 bile acids, alcohols, and derivatives
    C01921  3alpha,7alpha,12alpha-Trihydroxy-5beta-cholan-24-oylglycine
  ST05 Steroid conjugates
   ST0503 Glycine conjugates
    C01921  Glycocholate
Other DBs
CAS: 475-31-0
PubChem: 5027
ChEBI: 17687 29746
LIPIDMAPS: LMST05030001
KNApSAcK: C00030410
PDB-CCD: GCH[PDBj]
NIKKAJI: J12.411G
LinkDB
KCF data

ATOM        33
            1   C1y C    24.4292  -21.9965
            2   C1y C    25.5474  -21.3240
            3   C1y C    23.2730  -21.3366
            4   C1y C    24.4292  -23.3097
            5   C1z C    25.5412  -20.0233
            6   C1x C    27.8850  -21.3366
            7   C1z C    22.1481  -21.9965
            8   C1x C    23.2604  -20.0359
            9   C1x C    23.2855  -23.9758
            10  O1a O    25.6103  -23.9883
            11  C1y C    26.6849  -19.3509
            12  C1y C    24.4102  -19.3635
            13  C1a C    25.4911  -18.6699
            14  C1x C    27.8285  -20.0046
            15  C1y C    22.1544  -23.3223
            16  C1x C    20.9982  -21.3554
            17  C1a C    22.1292  -20.3312
            18  C1c C    26.6785  -17.5611
            19  O1a O    24.3676  -18.2389
            20  C1x C    21.0108  -23.9883
            21  C1x C    19.8609  -22.0152
            22  C1b C    27.8600  -16.8699
            23  C1a C    25.4910  -16.6067
            24  C1y C    19.8671  -23.3349
            25  O1a O    18.6858  -24.0197
            26  C1b C    29.0724  -17.5700
            27  C5a C    30.2849  -16.8700
            28  N1b N    31.4973  -17.5700
            29  O5a O    30.2849  -15.4702
            30  C1b C    32.7124  -16.8700
            31  C6a C    33.9249  -17.5700
            32  O6a O    35.1560  -16.8590
            33  O6a O    33.9250  -18.9698
BOND        36
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 1 #Down
            10    5  11 1
            11    5  12 1
            12    5  13 1 #Up
            13    6  14 1
            14    7  15 1
            15    7  16 1
            16    7  17 1 #Up
            17   11  18 1
            18   12  19 1 #Down
            19   15  20 1
            20   16  21 1
            21   18  22 1
            22   18  23 1 #Down
            23   20  24 1
            24   24  25 1 #Down
            25    8  12 1
            26    9  15 1
            27   11  14 1
            28   21  24 1
            29   22  26 1
            30   26  27 1
            31   27  28 1
            32   27  29 2
            33   28  30 1
            34   30  31 1
            35   31  32 1
            36   31  33 2

» Japanese version

KEGG   DRUG: Aminohippurate sodium
Entry
D01421                      Drug                                   
Name
Aminohippurate sodium (USP);
Sodium p-aminophippurate (JAN);
p-Aminohippurate sodium;
Paraaminohippurate (TN)
Formula
C9H9N2O3. Na
Exact mass
216.0511
Mol weight
216.17
Structure
Simcomp
Class
Transporter substrate
 DG02859  SLC22A6 substrate
Remark
Therapeutic category: 7225
ATC code: V04CH30
Chemical structure group: DG01170
Product (DG01170): D01421<JP>
Efficacy
Diagnostic aid (renal function determination)
Metabolism
Transporter: SLC22A6 [HSA:9356]
Interaction
Other map
map04976  Bile secretion
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 V VARIOUS
  V04 DIAGNOSTIC AGENTS
   V04C OTHER DIAGNOSTIC AGENTS
    V04CH Tests for renal function and ureteral injuries
     V04CH30 Aminohippuric acid
      D01421  Aminohippurate sodium (USP) <JP>
Therapeutic category of drugs in Japan [BR:br08301]
 7  Agents not mainly for therapeutic purpose
  72  Intracorporeal diagnostic agents
   722  Various function testing reagents
    7225  Diagnostic reagents for renal function
     D01421  Aminohippurate sodium (USP); Sodium p-aminophippurate (JAN)
Drug groups [BR:br08330]
 Transporter substrate
  DG02859  SLC22A6 substrate
   DG01170  Aminohippuric acid
    D01421  Aminohippurate sodium
Drug metabolizing enzymes and transporters [br08309.html]
 Drug transporters
  D01421
Drug groups [BR:br08330]
 Transporter substrate
  DG02859  SLC22A6 substrate
   DG01170  Aminohippuric acid
Other DBs
CAS: 94-16-6
PubChem: 7848484
ChEBI: 31204
LigandBox: D01421
NIKKAJI: J4.696E
LinkDB
KCF data

ATOM        15
            1   N1b N    26.1819  -17.3188
            2   C1b C    27.3847  -18.0080
            3   C6a C    28.5876  -17.3117
            4   O6a O    28.5806  -15.9189
            5   O6a O    29.7904  -18.0151 #-
            6   C5a C    24.8314  -18.0151
            7   C8x C    21.2228  -17.3188
            8   C8y C    21.2228  -15.9260
            9   C8x C    22.4318  -15.2296
            10  C8x C    23.6339  -15.9260
            11  C8y C    23.6339  -17.3188
            12  C8x C    22.4318  -18.0151
            13  O5a O    24.8244  -19.4080
            14  N1a N    20.0130  -15.2296
            15  Z   Na   31.7800  -17.9200 #+
BOND        14
            1     3   5 1
            2     2   3 1
            3     1   2 1
            4     7   8 2
            5     8   9 1
            6     9  10 2
            7    10  11 1
            8    11  12 2
            9    12   7 1
            10   11   6 1
            11    1   6 1
            12    6  13 2
            13    3   4 2
            14    8  14 1

» Japanese version   » Back

KEGG   COMPOUND: C01405
Entry
C01405                      Compound                               
Name
Aspirin;
Acetylsalicylic acid;
2-Acetoxybenzenecarboxylic acid;
Acetylsalicylate
Formula
C9H8O4
Exact mass
180.0423
Mol weight
180.16
Structure
Remark
Same as: D00109
Reaction
R02942
Pathway
map04976  Bile secretion
Enzyme
3.1.1.55
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 A ALIMENTARY TRACT AND METABOLISM
  A01 STOMATOLOGICAL PREPARATIONS
   A01A STOMATOLOGICAL PREPARATIONS
    A01AD Other agents for local oral treatment
     A01AD05 Acetylsalicylic acid
      D00109  Aspirin (JP18/USP) <JP>
 B BLOOD AND BLOOD FORMING ORGANS
  B01 ANTITHROMBOTIC AGENTS
   B01A ANTITHROMBOTIC AGENTS
    B01AC Platelet aggregation inhibitors excl. heparin
     B01AC06 Acetylsalicylic acid
      D00109  Aspirin (JP18/USP) <JP>
 N NERVOUS SYSTEM
  N02 ANALGESICS
   N02B OTHER ANALGESICS AND ANTIPYRETICS
    N02BA Salicylic acid and derivatives
     N02BA01 Acetylsalicylic acid
      D00109  Aspirin (JP18/USP) <JP>
Therapeutic category of drugs in Japan [BR:br08301]
 1  Agents affecting nervous system and sensory organs
  11  Agents affecting central nervous system
   114  Antipyretics and analgesics, anti-inflammatory agents
    1143  Salicylates
     D00109  Aspirin (JP18/USP); Aspalon (JAN)
 3  Agents affecting metabolism
  33  Blood and body fluid agents
   339  Miscellaneous
    3399  Others
     D00109  Aspirin (JP18/USP); Aspalon (JAN)
Classification of Japanese OTC drugs [BR:br08313]
 Agents for nervous and sensory systems
  01 Cold remedy (oral use)
   D00109  Aspirin (JP18/USP)
  03 Antipyretic analgesic agents
   D00109  Aspirin (JP18/USP)
Risk category of Japanese OTC drugs [BR:br08312]
 Designated second-class OTC drugs
  Inorganic and organic chemicals
   Aspirin
    D00109  Aspirin (JP18/USP)
 Second-class OTC drugs
  Inorganic and organic chemicals
   Aspirin
    D00109  Aspirin (JP18/USP)
Drug groups [BR:br08330]
 Blood modifier agent
  DG01950  Antithrombotic agent
   DG01712  Antiplatelet agent
    DG00015  Acetylsalicylic acid
     D00109  Aspirin
 Anti-inflammatory
  DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
   DG01909  Anti-inflammatory drug, salicylic acid derivatives
    DG00015  Acetylsalicylic acid
     D00109  Aspirin
Drug classes [BR:br08332]
 Anti-inflammatory
  DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
   D00109  Aspirin
Target-based classification of drugs [BR:br08310]
 Enzymes
  Oxidoreductases (EC1)
   Prostaglandin synthase
    PTGS1 (COX1)
     D00109  Aspirin (JP18/USP) <JP>
    PTGS2 (COX2)
     D00109  Aspirin (JP18/USP) <JP>
Drugs listed in the Japanese Pharmacopoeia [BR:br08311]
 Chemicals
  D00109  Aspirin
  D00109  Aspirin tablets
Rx-to-OTC switch list in the USA [br08315.html]
 D00109
Other DBs
CAS: 50-78-2
PubChem: 4594
ChEBI: 15365
PDB-CCD: AIN[PDBj]
NIKKAJI: J2.300K
LinkDB
KCF data

ATOM        13
            1   C8y C    20.2981  -15.8105
            2   C8y C    21.5226  -16.5029
            3   C8x C    19.0928  -16.5029
            4   C6a C    20.2981  -14.6927
            5   C8x C    21.5226  -17.9133
            6   O7a O    22.7278  -15.8040
            7   C8x C    19.0928  -17.9133
            8   O6a O    21.5033  -13.9940
            9   O6a O    19.0863  -14.0004
            10  C8x C    20.2981  -18.6250
            11  C7a C    23.9396  -16.4964
            12  C1a C    25.1450  -15.7977
            13  O6a O    23.9396  -17.9642
BOND        13
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11   11  12 1
            12   11  13 2
            13    7  10 2

» Japanese version

KEGG   DRUG: Allopurinol
Entry
D00224                      Drug                                   
Name
Allopurinol (JP18/USP/INN);
Zyloprim (TN)
Product
ALLOPURINOL (Actavis Pharma), ALLOPURINOL (Aphena Pharma Solutions - Tennessee), ALLOPURINOL (Bryant Ranch Prepack), ALLOPURINOL (Proficient Rx LP), ALLOPURINOL (RPK Pharmaceuticals), ZYLOPRIM (Casper Pharma LLC)
  Generic
ALLOPURINOL (A-S Medication Solutions), ALLOPURINOL (A-S Medication Solutions), ALLOPURINOL (A-S Medication Solutions), ALLOPURINOL (A-S Medication Solutions), ALLOPURINOL (A-S Medication Solutions), ALLOPURINOL (A-S Medication Solutions), ALLOPURINOL (A-S Medication Solutions), ALLOPURINOL (A-S Medication Solutions), ALLOPURINOL (Accord Healthcare), ALLOPURINOL (Advanced Rx Pharmacy of Tennessee), ALLOPURINOL (Advanced Rx Pharmacy of Tennessee), ALLOPURINOL (American Health Packaging), ALLOPURINOL (Aphena Pharma Solutions - Tennessee), ALLOPURINOL (Aphena Pharma Solutions - Tennessee), ALLOPURINOL (Aphena Pharma Solutions - Tennessee), ALLOPURINOL (Aphena Pharma Solutions - Tennessee), ALLOPURINOL (Aphena Pharma Solutions - Tennessee), ALLOPURINOL (Aphena Pharma Solutions - Tennessee), ALLOPURINOL (Aphena Pharma Solutions - Tennessee), ALLOPURINOL (Aphena Pharma Solutions - Tennessee), ALLOPURINOL (Aphena Pharma Solutions - Tennessee), ALLOPURINOL (Aphena Pharma Solutions - Tennessee), ALLOPURINOL (Bryant Ranch Prepack), ALLOPURINOL (Bryant Ranch Prepack), ALLOPURINOL (Bryant Ranch Prepack), ALLOPURINOL (Bryant Ranch Prepack), ALLOPURINOL (Bryant Ranch Prepack), ALLOPURINOL (Bryant Ranch Prepack), ALLOPURINOL (Bryant Ranch Prepack), ALLOPURINOL (Bryant Ranch Prepack), ALLOPURINOL (Bryant Ranch Prepack), ALLOPURINOL (Bryant Ranch Prepack), ALLOPURINOL (Bryant Ranch Prepack), ALLOPURINOL (Bryant Ranch Prepack), ALLOPURINOL (Bryant Ranch Prepack), ALLOPURINOL (Camber Pharmaceuticals), ALLOPURINOL (Cardinal Health 107), ALLOPURINOL (Cardinal Health 107), ALLOPURINOL (Cardinal Health 107), ALLOPURINOL (Chartwell RX), ALLOPURINOL (DIRECT RX), ALLOPURINOL (Denton Pharma), ALLOPURINOL (Denton Pharma), ALLOPURINOL (Direct_Rx), ALLOPURINOL (Direct_Rx), ALLOPURINOL (Direct_Rx), ALLOPURINOL (Dr. Reddy's Laboratories Limited), ALLOPURINOL (Florida Pharmaceutical Products), ALLOPURINOL (Harman Finochem Limited), ALLOPURINOL (Heritage Pharmaceuticals Inc. d/b/a Avet Pharmaceuticals), ALLOPURINOL (Leading Pharma), ALLOPURINOL (Major Pharmaceuticals), ALLOPURINOL (Major Pharmaceuticals), ALLOPURINOL (McKesson Corporation dba SKY Packaging), ALLOPURINOL (Mylan Institutional), ALLOPURINOL (Mylan Pharmaceuticals), ALLOPURINOL (NCS HealthCare of KY), ALLOPURINOL (NorthStar RxLLC), ALLOPURINOL (Northstar RxLLC), ALLOPURINOL (Northwind Pharmaceuticals), ALLOPURINOL (Northwind Pharmaceuticals), ALLOPURINOL (Northwind Pharmaceuticals), ALLOPURINOL (Northwind Pharmaceuticals), ALLOPURINOL (Northwind Pharmaceuticals), ALLOPURINOL (Northwind Pharmaceuticals), ALLOPURINOL (NuCare Pharmaceuticals), ALLOPURINOL (NuCare Pharmaceuticals), ALLOPURINOL (NuCare Pharmaceuticals), ALLOPURINOL (NuCare Pharmaceuticals), ALLOPURINOL (NuCare Pharmaceuticals), ALLOPURINOL (NuCare Pharmaceuticals), ALLOPURINOL (PD-Rx Pharmaceuticals), ALLOPURINOL (PD-Rx Pharmaceuticals), ALLOPURINOL (PD-Rx Pharmaceuticals), ALLOPURINOL (PD-Rx Pharmaceuticals), ALLOPURINOL (Par Pharmaceutical), ALLOPURINOL (Preferred Pharmaceuticals), ALLOPURINOL (Preferred Pharmaceuticals), ALLOPURINOL (Preferred Pharmaceuticals), ALLOPURINOL (Preferred Pharmaceuticals), ALLOPURINOL (Preferred Pharmaceuticals), ALLOPURINOL (Preferred Pharmaceuticals), ALLOPURINOL (Preferred Pharmaceuticals), ALLOPURINOL (Preferred Pharmaceuticals), ALLOPURINOL (Proficient Rx LP), ALLOPURINOL (Proficient Rx LP), ALLOPURINOL (Proficient Rx LP), ALLOPURINOL (Quality Care Products), ALLOPURINOL (Quality Care Products), ALLOPURINOL (REMEDYREPACK), ALLOPURINOL (REMEDYREPACK), ALLOPURINOL (REMEDYREPACK), ALLOPURINOL (REMEDYREPACK), ALLOPURINOL (REMEDYREPACK), ALLOPURINOL (REMEDYREPACK), ALLOPURINOL (REMEDYREPACK), ALLOPURINOL (RPK Pharmaceuticals), ALLOPURINOL (Redpharm Drug), ALLOPURINOL (Rising Pharma Holdings), ALLOPURINOL (ST. MARY'S MEDICAL PARK PHARMACY), ALLOPURINOL (ST. MARY'S MEDICAL PARK PHARMACY), ALLOPURINOL (St. Mary's Medical Park Pharmacy), ALLOPURINOL (St. Mary's Medical Park Pharmacy), ALLOPURINOL (Sun Pharmaceutical Industries), ALLOPURINOL (Unichem Pharmaceuticals (USA)), ALLOPURINOL (Zydus Lifesciences Limited), ALLOPURINOL (Zydus Pharmaceuticals (USA))
Formula
C5H4N4O
Exact mass
136.0385
Mol weight
136.11
Structure
Simcomp
Class
Cardiovascular agent
 DG01503  Xanthine dehydrogenase inhibitor
Musculo-skeletal system agent
 DG03130  Xanthin oxidase inhibitor
Metabolizing enzyme inhibitor
 DG01634  CYP1A2 inhibitor
Remark
Therapeutic category: 3943
ATC code: M04AA01
Chemical structure group: DG00779
Product (DG00779): D00224<JP/US> D07564<US>
Efficacy
Gout suppressant, Uric acid biosynthesis inhibitor, Xanthine oxidase inhibitor
  Disease
Primary or secondary gout [DS:H01532]
Target
XDH [HSA:7498] [KO:K00106]
  Pathway
hsa00230  Purine metabolism
hsa04146  Peroxisome
Interaction
CYP inhibition: CYP1A2 [HSA:1544]
Other map
map04976  Bile secretion
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 M MUSCULO-SKELETAL SYSTEM
  M04 ANTIGOUT PREPARATIONS
   M04A ANTIGOUT PREPARATIONS
    M04AA Preparations inhibiting uric acid production
     M04AA01 Allopurinol
      D00224  Allopurinol (JP18/USP/INN) <JP/US>
USP drug classification [BR:br08302]
 Antigout Agents
  Allopurinol
   D00224  Allopurinol (JP18/USP/INN)
 Antineoplastics
  Antineoplastic Adjuncts/Mitigators
   Allopurinol
    D00224  Allopurinol (JP18/USP/INN)
Therapeutic category of drugs in Japan [BR:br08301]
 3  Agents affecting metabolism
  39  Other agents affecting metabolism
   394  Gout preparations
    3943  Allopurinols
     D00224  Allopurinol (JP18/USP/INN)
Drug groups [BR:br08330]
 Cardiovascular agent
  DG01503  Xanthine dehydrogenase inhibitor
   DG00779  Allopurinol
    D00224  Allopurinol
 Musculo-skeletal system agent
  DG03130  Xanthin oxidase inhibitor
   DG00779  Allopurinol
    D00224  Allopurinol
 Metabolizing enzyme inhibitor
  DG01634  CYP1A2 inhibitor
   DG00779  Allopurinol
    D00224  Allopurinol
Target-based classification of drugs [BR:br08310]
 Enzymes
  Oxidoreductases (EC1)
   Xanthine dehydrogenase/oxidase
    XDH
     D00224  Allopurinol (JP18/USP/INN) <JP/US>
Drugs listed in the Japanese Pharmacopoeia [BR:br08311]
 Chemicals
  D00224  Allopurinol
  D00224  Allopurinol tablets
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D00224
Drug groups [BR:br08330]
 Cardiovascular agent
  DG01503  Xanthine dehydrogenase inhibitor
   DG00779  Allopurinol
 Musculo-skeletal system agent
  DG03130  Xanthin oxidase inhibitor
   DG00779  Allopurinol
 Metabolizing enzyme inhibitor
  DG01634  CYP1A2 inhibitor
   DG00779  Allopurinol
Other DBs
CAS: 315-30-0
PubChem: 7847291
ChEBI: 40279
LigandBox: D00224
NIKKAJI: J2.034F
LinkDB
KCF data

ATOM        10
            1   C8y C    18.5315  -16.1687
            2   C8y C    18.5315  -17.5678
            3   C8y C    19.7490  -15.4662
            4   C8x C    17.1967  -15.7414
            5   N5x N    19.7490  -18.2703
            6   N4x N    17.2026  -18.0068
            7   N5x N    20.9548  -16.1687
            8   O1a O    19.7490  -14.0673
            9   N5x N    16.3773  -16.8711
            10  C8x C    20.9548  -17.5678
BOND        11
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 2
            10    6   9 1
            11    7  10 1

» Japanese version   » Back

KEGG   DRUG: Bumetanide
Entry
D00247                      Drug                                   
Name
Bumetanide (JP18/USP/INN);
Bumex (TN)
Product
BUMEX (Validus Pharmaceuticals LLC)
  Generic
BUMETANIDE (A-S Medication Solutions), BUMETANIDE (A-S Medication Solutions), BUMETANIDE (A-S Medication Solutions), BUMETANIDE (A-S Medication Solutions), BUMETANIDE (A-S Medication Solutions), BUMETANIDE (A-S Medication Solutions), BUMETANIDE (A-S Medication Solutions), BUMETANIDE (A-S Medication Solutions), BUMETANIDE (A-S Medication Solutions), BUMETANIDE (A-S Medication Solutions), BUMETANIDE (A-S Medication Solutions), BUMETANIDE (American Health Packaging), BUMETANIDE (Amneal Pharmaceuticals NY LLC), BUMETANIDE (Aphena Pharma Solutions - Tennessee), BUMETANIDE (Aphena Pharma Solutions - Tennessee), BUMETANIDE (Athenex Pharmaceutical Division), BUMETANIDE (AvPAK), BUMETANIDE (Bryant Ranch Prepack), BUMETANIDE (Bryant Ranch Prepack), BUMETANIDE (Bryant Ranch Prepack), BUMETANIDE (Bryant Ranch Prepack), BUMETANIDE (Bryant Ranch Prepack), BUMETANIDE (Cardinal Health 107), BUMETANIDE (Cardinal Health 107), BUMETANIDE (Cardinal Health 107), BUMETANIDE (Civica), BUMETANIDE (Edenbridge Pharmaceuticals LLC.), BUMETANIDE (Fresenius Kabi USA), BUMETANIDE (GLENMARK PHARMACEUTICALS), BUMETANIDE (Gland Pharma Limited), BUMETANIDE (HF Acquisition Co LLC), BUMETANIDE (Heritage Pharmaceuticals Inc. d/b/a Avet Pharmaceuticals), BUMETANIDE (Hikma Pharmaceuticals USA), BUMETANIDE (Hikma Pharmaceuticals USA), BUMETANIDE (Major Pharmaceuticals), BUMETANIDE (NCS HealthCare of KY), BUMETANIDE (Novadoz Pharmaceuticals LLC), BUMETANIDE (Proficient Rx LP), BUMETANIDE (Rising Pharma Holdings), BUMETANIDE (Sagent Pharmaceuticals), BUMETANIDE (Sandoz), BUMETANIDE (Taro Pharmaceuticals U.S.A.), BUMETANIDE (Upsher-Smith Laboratories), BUMETANIDE (Zydus Lifesciences Limited), BUMETANIDE (Zydus Pharmaceuticals (USA))
Formula
C17H20N2O5S
Exact mass
364.1093
Mol weight
364.42
Structure
Simcomp
Class
Cardiovascular agent
 DG01690  Sulfonamide diuretic
  DG01746  Piretanide type diuretic
 DG01748  Loop diuretic
  DG01746  Piretanide type diuretic
Transporter substrate
 DG02860  SLC22A8 substrate
Remark
ATC code: C03CA02
Product: D00247<US>
Efficacy
Diuretic, Na-K-Cl cotransporter inhibitor
  Disease
Nephrotic syndrome [DS:H01657]
Comment
Loop diuretic
Sulfonamide derivative
Target
SLC12A1 (NKCC2) [HSA:6557] [KO:K14425]
SLC12A2 (NKCC1) [HSA:6558] [KO:K10951]
SLC12A4 [HSA:6560] [KO:K14427]
Metabolism
Transporter: SLC22A8 [HSA:9376]
Interaction
Structure map
map07017  Sulfonamide derivatives - diuretics
map07233  Ion transporter inhibitors
Other map
map04976  Bile secretion
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 C CARDIOVASCULAR SYSTEM
  C03 DIURETICS
   C03C HIGH-CEILING DIURETICS
    C03CA Sulfonamides, plain
     C03CA02 Bumetanide
      D00247  Bumetanide (JP18/USP/INN) <US>
USP drug classification [BR:br08302]
 Cardiovascular Agents
  Diuretics, Loop
   Bumetanide
    D00247  Bumetanide (JP18/USP/INN)
Drug groups [BR:br08330]
 Cardiovascular agent
  DG01690  Sulfonamide diuretic
   DG01746  Piretanide type diuretic
    D00247  Bumetanide
  DG01748  Loop diuretic
   DG01746  Piretanide type diuretic
    D00247  Bumetanide
 Transporter substrate
  DG02860  SLC22A8 substrate
   D00247  Bumetanide
Target-based classification of drugs [BR:br08310]
 Transporters
  Solute carrier family
   SLC12
    SLC12A1 (NKCC2)
     D00247  Bumetanide (JP18/USP/INN) <US>
    SLC12A2 (NKCC1)
     D00247  Bumetanide (JP18/USP/INN) <US>
    SLC12A4
     D00247  Bumetanide (JP18/USP/INN) <US>
Drugs listed in the Japanese Pharmacopoeia [BR:br08311]
 Chemicals
  D00247  Bumetanide
Drug metabolizing enzymes and transporters [br08309.html]
 Drug transporters
  D00247
Other DBs
CAS: 28395-03-1
PubChem: 7847313
ChEBI: 3213
PDB-CCD: 82U[PDBj]
LigandBox: D00247
NIKKAJI: J3.168B
LinkDB
KCF data

ATOM        25
            1   C8y C    20.0084  -14.7933
            2   C8y C    18.8179  -15.4820
            3   C8y C    20.0027  -13.4217
            4   O2a O    21.1932  -15.4761
            5   C8x C    17.6215  -14.7933
            6   N1b N    18.8237  -16.8592
            7   C8x C    18.8120  -12.7330
            8   S4a S    21.1932  -12.7330
            9   C8y C    22.6347  -16.1998
            10  C8y C    17.6215  -13.4217
            11  C1b C    17.6272  -17.5479
            12  N1a N    22.5648  -11.8226
            13  O3c O    21.9169  -13.9061
            14  O3c O    20.4812  -11.4083
            15  C8x C    22.6347  -17.5772
            16  C8x C    23.8311  -15.5052
            17  C6a C    16.4367  -12.7273
            18  C1b C    16.4367  -16.8651
            19  C8x C    23.8311  -18.2658
            20  C8x C    25.0159  -16.1998
            21  O6a O    15.2403  -13.4217
            22  O6a O    16.4367  -11.3557
            23  C1b C    15.2460  -17.5479
            24  C8x C    25.0159  -17.5772
            25  C1a C    14.0555  -16.8651
BOND        26
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    8  12 1
            12    8  13 2
            13    8  14 2
            14    9  15 2
            15    9  16 1
            16   10  17 1
            17   11  18 1
            18   15  19 1
            19   16  20 2
            20   17  21 1
            21   17  22 2
            22   18  23 1
            23   19  24 2
            24   23  25 1
            25    7  10 2
            26   20  24 1

» Japanese version   » Back

KEGG   COMPOUND: C00575
Entry
C00575                      Compound                               
Name
3',5'-Cyclic AMP;
Cyclic adenylic acid;
Cyclic AMP;
Adenosine 3',5'-phosphate;
Adenosine 3',5'-cyclic phosphate;
cAMP
Formula
C10H12N5O6P
Exact mass
329.0525
Mol weight
329.21
Structure
Reaction
R00089 R00191 R11619
Pathway
map00230  Purine metabolism
map01100  Metabolic pathways
map01522  Endocrine resistance
map02025  Biofilm formation - Pseudomonas aeruginosa
map02026  Biofilm formation - Escherichia coli
map04010  MAPK signaling pathway
map04014  Ras signaling pathway
map04015  Rap1 signaling pathway
map04020  Calcium signaling pathway
map04022  cGMP-PKG signaling pathway
map04024  cAMP signaling pathway
map04062  Chemokine signaling pathway
map04072  Phospholipase D signaling pathway
map04111  Cell cycle - yeast
map04113  Meiosis - yeast
map04114  Oocyte meiosis
map04211  Longevity regulating pathway
map04213  Longevity regulating pathway - multiple species
map04261  Adrenergic signaling in cardiomyocytes
map04270  Vascular smooth muscle contraction
map04340  Hedgehog signaling pathway
map04361  Axon regeneration
map04371  Apelin signaling pathway
map04540  Gap junction
map04611  Platelet activation
map04670  Leukocyte transendothelial migration
map04710  Circadian rhythm
map04713  Circadian entrainment
map04714  Thermogenesis
map04720  Long-term potentiation
map04723  Retrograde endocannabinoid signaling
map04724  Glutamatergic synapse
map04725  Cholinergic synapse
map04726  Serotonergic synapse
map04727  GABAergic synapse
map04728  Dopaminergic synapse
map04740  Olfactory transduction
map04742  Taste transduction
map04750  Inflammatory mediator regulation of TRP channels
map04910  Insulin signaling pathway
map04911  Insulin secretion
map04912  GnRH signaling pathway
map04913  Ovarian steroidogenesis
map04914  Progesterone-mediated oocyte maturation
map04915  Estrogen signaling pathway
map04916  Melanogenesis
map04918  Thyroid hormone synthesis
map04919  Thyroid hormone signaling pathway
map04921  Oxytocin signaling pathway
map04922  Glucagon signaling pathway
map04923  Regulation of lipolysis in adipocytes
map04924  Renin secretion
map04925  Aldosterone synthesis and secretion
map04926  Relaxin signaling pathway
map04927  Cortisol synthesis and secretion
map04928  Parathyroid hormone synthesis, secretion and action
map04934  Cushing syndrome
map04935  Growth hormone synthesis, secretion and action
map04960  Aldosterone-regulated sodium reabsorption
map04961  Endocrine and other factor-regulated calcium reabsorption
map04962  Vasopressin-regulated water reabsorption
map04970  Salivary secretion
map04971  Gastric acid secretion
map04972  Pancreatic secretion
map04976  Bile secretion
map05012  Parkinson disease
map05020  Prion disease
map05030  Cocaine addiction
map05031  Amphetamine addiction
map05032  Morphine addiction
map05034  Alcoholism
map05110  Vibrio cholerae infection
map05111  Biofilm formation - Vibrio cholerae
map05133  Pertussis
map05142  Chagas disease
map05146  Amoebiasis
map05165  Human papillomavirus infection
map05166  Human T-cell leukemia virus 1 infection
map05200  Pathways in cancer
map05207  Chemical carcinogenesis - receptor activation
map05414  Dilated cardiomyopathy
Network
nt06167  Human cytomegalovirus (HCMV)
nt06234  cAMP signaling (cancer)
nt06310  CRH-ACTH-cortisol signaling
nt06318  CaSR-PTH signaling
nt06322  TRH-TSH-TH signaling
nt06323  KISS1-GnRH-LH/FSH-E2 signaling
nt06324  GHRH-GH-IGF signaling
nt06325  Hormone/cytokine signaling
nt06360  Cushing syndrome
nt06529  Thermogenesis
Enzyme
3.1.4.17        3.1.4.53        3.5.4.46        4.6.1.1
Brite
Compounds with biological roles [BR:br08001]
 Nucleic acids
  Cyclic nucleotides
   3',5'-Cyclic nuclcleotides
    C00575  3',5'-Cyclic AMP
Other DBs
CAS: 60-92-4
PubChem: 3854
ChEBI: 17489
KNApSAcK: C00001497
PDB-CCD: CMP[PDBj]
NIKKAJI: J4.811I
LinkDB
KCF data

ATOM        22
            1   N4y N    26.7319  -14.6961
            2   C1y C    25.4512  -15.1095
            3   C8y C    27.7973  -15.4296
            4   C8x C    27.2093  -13.3048
            5   C1y C    25.0262  -16.3553
            6   O2x O    24.3160  -14.2595
            7   C8y C    29.0255  -14.5273
            8   N5x N    27.9312  -16.8444
            9   N5x N    28.6531  -13.3107
            10  C1y C    23.6464  -16.3553
            11  O1a O    25.6782  -17.4905
            12  C1y C    23.2215  -15.0513
            13  C8y C    30.2715  -15.0746
            14  C8x C    29.2469  -17.4322
            15  O2x O    22.6627  -17.3333
            16  C1x C    21.8942  -14.6147
            17  N5x N    30.4344  -16.5532
            18  N1a N    31.3717  -14.2538
            19  P1b P    21.1490  -16.9084
            20  O2x O    20.8579  -15.5461
            21  O1c O    21.1373  -18.3056
            22  O1c O    19.9323  -16.2098
BOND        25
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Down
            15   12  16 1 #Up
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   19  22 2
            22    7   9 1
            23   10  12 1
            24   14  17 1
            25   19  20 1

» Japanese version

KEGG   COMPOUND: C04555
Entry
C04555                      Compound                               
Name
Dehydroepiandrosterone sulfate;
3beta-Hydroxyandrost-5-en-17-one 3-sulfate;
DHEA sulfate
Formula
C19H28O5S
Exact mass
368.1657
Mol weight
368.49
Structure
Reaction
R03404 R03405
Pathway
map00140  Steroid hormone biosynthesis
map01100  Metabolic pathways
map04976  Bile secretion
Enzyme
2.8.2.2         3.1.6.2
Brite
Compounds with biological roles [BR:br08001]
 Hormones and transmitters
  Steroid hormones
   Androgens
    C04555  Dehydroepiandrosterone sulfate
Lipids [BR:br08002]
 ST  Sterol lipids
  ST02 Steroids
   ST0202 C19 steroids (androgens) and derivatives
    C04555  3beta-Hydroxyandrost-5-en-17-one 3-sulfate
  ST05 Steroid conjugates
   ST0502 Sulfates
    C04555  3beta-Hydroxyandrost-5-en-17-one 3-sulfate
Other DBs
CAS: 651-48-9
PubChem: 7160
ChEBI: 16814
LIPIDMAPS: LMST05020010
PDB-CCD: ZWY[PDBj]
NIKKAJI: J412.303D
LinkDB
KCF data

ATOM        25
            1   C1y C    30.1904  -16.6119
            2   C1y C    31.3729  -17.2893
            3   C1z C    29.0944  -17.3016
            4   C1x C    30.1390  -15.2448
            5   C1y C    32.5614  -16.5996
            6   C1x C    31.3792  -18.6627
            7   C2y C    29.0944  -18.6380
            8   C1x C    27.8380  -16.6305
            9   C1a C    28.9281  -15.7991
            10  C1x C    31.3668  -14.5490
            11  C1z C    32.5614  -15.2264
            12  C1x C    34.9324  -16.6058
            13  C2x C    30.1967  -19.3340
            14  C1x C    27.8380  -19.3401
            15  C1x C    26.6802  -17.3016
            16  C5x C    33.7562  -14.5427
            17  C1a C    32.5184  -13.6560
            18  C1x C    34.9387  -15.2325
            19  C1y C    26.6802  -18.6566
            20  O5x O    33.7562  -13.2002
            21  O2a O    25.5163  -19.3217
            22  S4a S    24.1738  -19.3155
            23  O1d O    24.1738  -17.9790
            24  O1d O    22.8313  -19.3155
            25  O1d O    24.1676  -20.6581
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14    8  15 1
            15   11  16 1
            16   11  17 1 #Up
            17   12  18 1
            18   14  19 1
            19   16  20 2
            20   19  21 1 #Up
            21   21  22 1
            22   22  23 1
            23   22  24 2
            24   22  25 2
            25    7  13 2
            26   10  11 1
            27   15  19 1
            28   16  18 1

» Japanese version

KEGG   COMPOUND: C02538
Entry
C02538                      Compound                               
Name
Estrone 3-sulfate
Formula
C18H22O5S
Exact mass
350.1188
Mol weight
350.43
Structure
Reaction
R02350 R03980
Pathway
map00140  Steroid hormone biosynthesis
map01100  Metabolic pathways
map04976  Bile secretion
Enzyme
2.8.2.4         2.8.2.15        3.1.6.1
Brite
Compounds with biological roles [BR:br08001]
 Hormones and transmitters
  Steroid hormones
   Estrogens
    C02538  Estrone 3-sulfate
Lipids [BR:br08002]
 ST  Sterol lipids
  ST02 Steroids
   ST0201 C18 steroids (estrogens) and derivatives
    C02538  Estrone 3-sulfate
  ST05 Steroid conjugates
   ST0502 Sulfates
    C02538  Estrone 3-sulfate
Other DBs
CAS: 481-97-0
PubChem: 5545
ChEBI: 17474
LIPIDMAPS: LMST02010043
NIKKAJI: J5.782G
LinkDB
KCF data

ATOM        24
            1   C1y C    28.9255  -20.9851
            2   C1y C    27.7470  -20.3036
            3   C1y C    30.1102  -20.3612
            4   C1x C    28.9378  -22.3477
            5   C8y C    26.5747  -20.9911
            6   C1x C    27.7015  -18.8856
            7   C1z C    30.1163  -18.9224
            8   C1x C    32.4795  -20.3736
            9   C1x C    27.7592  -23.0166
            10  C8y C    26.5747  -22.3415
            11  C8x C    25.4084  -20.3220
            12  C1x C    28.9193  -18.2473
            13  C5x C    31.3011  -18.2413
            14  C1a C    30.0670  -17.5047
            15  C1x C    32.4856  -18.9347
            16  C8x C    25.4084  -23.0228
            17  C8x C    24.2482  -20.9911
            18  O5x O    31.2948  -16.8110
            19  C8y C    24.2482  -22.3415
            20  O2a O    23.0882  -23.0043
            21  S4a S    21.7500  -22.9982
            22  O1d O    21.7500  -21.6662
            23  O1d O    20.4181  -22.9982
            24  O1d O    21.7439  -24.3363
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 2
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13    7  14 1 #Up
            14    8  15 1
            15   10  16 1
            16   11  17 2
            17   13  18 2
            18   16  19 2
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   21  23 2
            23   21  24 2
            24    7  12 1
            25    9  10 1
            26   13  15 1
            27   17  19 1

» Japanese version

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