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   COMPOUND: C05465
Entry
C05465                      Compound                               
Name
Taurochenodeoxycholate;
Taurochenodeoxycholic acid;
Chenodeoxycholoyltaurine
Formula
C26H45NO6S
Exact mass
499.2968
Mol weight
499.71
Structure
Reaction
R03977 R07205 R08745
Pathway
map00120  Primary bile acid biosynthesis
map00121  Secondary bile acid biosynthesis
map04976  Bile secretion
map04979  Cholesterol metabolism
Enzyme
1.14.14.57      2.3.1.65        3.5.1.24        3.5.1.74
Brite
Lipids [BR:br08002]
 ST  Sterol lipids
  ST04 Bile acids and derivatives
   ST0402 C26 bile acids, alcohols, and derivatives
    C05465  Taurochenodeoxycholic acid
  ST05 Steroid conjugates
   ST0504 Taurine conjugates
    C05465  Taurochenodeoxycholate
Other DBs
CAS: 516-35-8
PubChem: 7825
ChEBI: 16525 9407
LIPIDMAPS: LMST05040005
PDB-CCD: TUD[PDBj]
NIKKAJI: J13.987D
LinkDB
KCF data

ATOM        34
            1   C1y C    22.0424  -20.8441
            2   C1y C    20.8523  -21.5266
            3   C1z C    22.0541  -19.4787
            4   C1x C    24.4057  -20.8732
            5   C1y C    19.6735  -20.8324
            6   C1y C    20.8523  -22.8981
            7   C1y C    23.2503  -18.8077
            8   C1x C    20.8754  -18.7845
            9   C1a C    22.0424  -18.1017
            10  C1x C    24.4230  -19.5078
            11  C1z C    18.4715  -21.5152
            12  C1x C    19.6852  -19.4614
            13  C1x C    19.6618  -23.5807
            14  O1a O    22.0367  -23.5866
            15  C1c C    23.2677  -17.4308
            16  C1y C    18.4655  -22.8921
            17  C1x C    17.2928  -20.8266
            18  C1a C    18.4599  -20.1382
            19  C1b C    24.4638  -16.7597
            20  C1a C    22.0775  -16.7306
            21  C1x C    17.2928  -23.5750
            22  C1x C    16.0909  -21.5152
            23  C1b C    25.6483  -17.4540
            24  C1y C    16.0909  -22.8921
            25  C5a C    26.8388  -16.7888
            26  O1a O    15.1106  -23.8609
            27  N1b N    28.0233  -17.4890
            28  O5a O    26.7862  -15.4177
            29  C1b C    29.2135  -16.8297
            30  C1b C    30.3980  -17.5240
            31  S4a S    31.7751  -17.5240
            32  O1d O    33.1463  -17.5240
            33  O1d O    31.7633  -16.1528
            34  O1d O    31.7633  -18.9011
BOND        37
            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    6  14 1 #Down
            14    7  15 1
            15   11  16 1
            16   11  17 1
            17   11  18 1 #Up
            18   15  19 1
            19   15  20 1 #Down
            20   16  21 1
            21   17  22 1
            22   19  23 1
            23   21  24 1
            24   23  25 1
            25   24  26 1 #Down
            26   25  27 1
            27   25  28 2
            28   27  29 1
            29   29  30 1
            30   30  31 1
            31   31  32 1
            32   31  33 2
            33   31  34 2
            34    7  10 1
            35    8  12 1
            36   13  16 1
            37   22  24 1

» Japanese version

KEGG   COMPOUND: C05466
Entry
C05466                      Compound                               
Name
Glycochenodeoxycholate;
Glycochenodeoxycholic acid;
Chenodeoxyglycocholate
Formula
C26H43NO5
Exact mass
449.3141
Mol weight
449.62
Structure
Reaction
R03975 R07289 R08744
Pathway
map00120  Primary bile acid biosynthesis
map00121  Secondary bile acid biosynthesis
map04976  Bile secretion
map04979  Cholesterol metabolism
Enzyme
2.3.1.65        2.8.2.34        3.5.1.24
Brite
Lipids [BR:br08002]
 ST  Sterol lipids
  ST04 Bile acids and derivatives
   ST0402 C26 bile acids, alcohols, and derivatives
    C05466  Glycochenodeoxycholic acid
  ST05 Steroid conjugates
   ST0503 Glycine conjugates
    C05466  Glycochenodeoxycholate
Other DBs
CAS: 640-79-9
PubChem: 7826
ChEBI: 36274
LIPIDMAPS: LMST05030008
PDB-CCD: CHO[PDBj]
NIKKAJI: J22.601G
LinkDB
KCF data

ATOM        32
            1   C1y C    24.7449  -21.0875
            2   C1y C    23.4790  -21.7702
            3   C1z C    24.6925  -19.7224
            4   C1x C    27.0435  -21.0468
            5   C1y C    22.3006  -21.0701
            6   C1y C    23.4790  -23.1411
            7   C1y C    25.8826  -19.0457
            8   C1x C    23.5023  -19.0223
            9   C1a C    24.6809  -18.3456
            10  C1x C    27.0494  -19.7517
            11  C1z C    21.1047  -21.7585
            12  C1x C    22.3123  -19.6991
            13  C1x C    22.2890  -23.8178
            14  O1a O    24.6749  -23.8295
            15  C1c C    25.8942  -17.6748
            16  C1y C    21.0988  -23.1294
            17  C1x C    19.9204  -21.0642
            18  C1a C    21.0930  -20.3817
            19  C1b C    27.0902  -17.0038
            20  C1a C    24.7159  -16.9747
            21  C1x C    19.9204  -23.8178
            22  C1x C    18.7245  -21.7585
            23  C1b C    28.2861  -17.6805
            24  C1y C    18.7245  -23.1294
            25  C5a C    29.4704  -16.9981
            26  O1a O    17.5402  -23.8178
            27  N1b N    30.6605  -17.6805
            28  O5a O    29.4704  -15.6213
            29  C1b C    31.8447  -16.9981
            30  C6a C    33.0349  -17.6805
            31  O6a O    34.2192  -16.9921
            32  O6a O    33.0349  -19.0574
BOND        35
            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    6  14 1 #Down
            14    7  15 1
            15   11  16 1
            16   11  17 1
            17   11  18 1 #Up
            18   15  19 1
            19   15  20 1 #Down
            20   16  21 1
            21   17  22 1
            22   19  23 1
            23   21  24 1
            24   23  25 1
            25   24  26 1 #Down
            26   25  27 1
            27   25  28 2
            28   27  29 1
            29   29  30 1
            30   30  31 1
            31   30  32 2
            32    7  10 1
            33    8  12 1
            34   13  16 1
            35   22  24 1

» Japanese version

KEGG   COMPOUND: C06804
Entry
C06804                      Compound                               
Name
Acetaminophen;
Paracetamol
Formula
C8H9NO2
Exact mass
151.0633
Mol weight
151.16
Structure
Remark
Same as: D00217
Pathway
map04976  Bile secretion
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 N NERVOUS SYSTEM
  N02 ANALGESICS
   N02B OTHER ANALGESICS AND ANTIPYRETICS
    N02BE Anilides
     N02BE01 Paracetamol
      D00217  Acetaminophen (JP18/USP) <JP/US>
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
    1141  Anilines
     D00217  Acetaminophen (JP18/USP); Paracetamol (INN)
Classification of Japanese OTC drugs [BR:br08313]
 Agents for nervous and sensory systems
  01 Cold remedy (oral use)
   D00217  Acetaminophen (JP18/USP)
  03 Antipyretic analgesic agents
   D00217  Acetaminophen (JP18/USP)
Risk category of Japanese OTC drugs [BR:br08312]
 Second-class OTC drugs
  Inorganic and organic chemicals
   Acetaminophen
    D00217  Acetaminophen (JP18/USP)
Animal drugs in Japan [BR:br08331]
 91  Agents affecting nervous system
  913  Antipyretics, analgesics and antiinflammatory
   9139  Other antipyretics, analgesics and antiinflammatory
    C06804  Acetaminophen
Prodrugs [br08324.html]
 C06804
Drug groups [BR:br08330]
 Anti-inflammatory
  DG01981  Anilide derivative, anti-inflammatory
   D00217  Acetaminophen
Target-based classification of drugs [BR:br08310]
 Enzymes
  Oxidoreductases (EC1)
   Prostaglandin synthase
    PTGS1 (COX1)
     D00217  Acetaminophen (JP18/USP) <JP/US>
    PTGS2 (COX2)
     D00217  Acetaminophen (JP18/USP) <JP/US>
Drugs listed in the Japanese Pharmacopoeia [BR:br08311]
 Chemicals
  D00217  Acetaminophen
Prodrugs [br08324.html]
 D00217
Rx-to-OTC switch list in the USA [br08315.html]
 D00217
Other DBs
CAS: 103-90-2
PubChem: 9023
ChEBI: 46195
KNApSAcK: C00044491
PDB-CCD: TYL[PDBj]
NIKKAJI: J4.025H
LinkDB
KCF data

ATOM        11
            1   C8y C    21.1806  -16.6437
            2   C8x C    21.1806  -18.0466
            3   C8x C    19.9699  -15.9511
            4   N1b N    22.3914  -15.9511
            5   C8x C    19.9699  -18.7509
            6   C8x C    18.7534  -16.6437
            7   C5a C    23.6080  -16.6496
            8   C8y C    18.7534  -18.0466
            9   C1a C    24.8186  -15.9511
            10  O5a O    23.6020  -18.0466
            11  O1a O    17.5425  -18.7509
BOND        11
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     7   9 1
            9     7  10 2
            10    8  11 1
            11    6   8 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: C03033
Entry
C03033                      Compound                               
Name
beta-D-Glucuronoside;
O-beta-D-Glucuronoside;
Glucuronide;
beta-D-Glucuronide
Formula
C6H9O7R
Structure
Comment
Generic compound in reaction hierarchy
Reaction
R01383 R01478 R13125
Pathway
map00040  Pentose and glucuronate interconversions
map00053  Ascorbate and aldarate metabolism
map01100  Metabolic pathways
map01240  Biosynthesis of cofactors
map04976  Bile secretion
Module
M00014  Glucuronate pathway (uronate pathway)
M00129  Ascorbate biosynthesis, animals, glucose-1P => ascorbate
Enzyme
2.4.1.17        2.4.1.392       3.2.1.31
Other DBs
PubChem: 5938
ChEBI: 15341 166759 167579 168472 169226 174831 176746
LinkDB
KCF data

ATOM        14
            1   C1y C    25.2331  -15.4263
            2   O2x O    26.4423  -14.7252
            3   C1y C    25.2331  -16.8155
            4   C1y C    27.6643  -15.4198
            5   C1y C    26.4423  -17.5229
            6   O1a O    24.0304  -17.5229
            7   C1y C    27.6643  -16.8155
            8   O2a O    28.8799  -14.7252
            9   O1a O    26.4423  -18.9187
            10  O1a O    28.8799  -17.5229
            11  R   R    30.0891  -15.4263
            12  C6a C    23.9876  -14.7000
            13  O6a O    22.7751  -15.4000
            14  O6a O    23.9906  -13.3001
BOND        14
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 1 #Down
            6     4   7 1
            7     4   8 1 #Up
            8     5   9 1 #Up
            9     7  10 1 #Down
            10    8  11 1
            11    5   7 1
            12    1  12 1 #Up
            13   12  13 1
            14   12  14 2

» Japanese version

KEGG   COMPOUND: C11587
Entry
C11587                      Compound                               
Name
BQ 123;
Cyclo[D-trp-D-asp-L-pro-D-val-L-leu]
Formula
C31H42N6O7
Exact mass
610.3115
Mol weight
610.70
Structure
Pathway
map04976  Bile secretion
Other DBs
CAS: 136553-81-6
PubChem: 13752
ChEBI: 2965
NIKKAJI: J449.797J
LinkDB
KCF data

ATOM        44
            1   C8y C    30.9816  -22.3827
            2   C8x C    29.8670  -23.1264
            3   N4x N    30.2240  -24.4831
            4   C8y C    31.5624  -24.4711
            5   C8y C    32.0292  -23.2149
            6   C8x C    33.3456  -22.9917
            7   C8x C    34.1987  -24.0189
            8   C8x C    33.7317  -25.2753
            9   C8x C    32.4155  -25.4985
            10  C1y C    29.8228  -20.3771
            11  N1x N    27.5096  -20.3651
            12  C1y C    26.3492  -21.0310
            13  C1b C    26.3450  -22.3683
            14  C5x C    25.1998  -20.3529
            15  O5x O    25.1954  -19.2451
            16  C5x C    28.6660  -21.0366
            17  O5x O    28.7325  -22.3739
            18  C6a C    25.1836  -23.0312
            19  N1x N    29.8148  -19.0333
            20  C5x C    30.9689  -18.3577
            21  O5x O    32.1310  -19.0193
            22  C1y C    30.9474  -17.0204
            23  C1b C    30.9811  -21.0454
            24  N1x N    25.1612  -16.3653
            25  C1y C    26.3161  -15.6899
            26  C5x C    27.4711  -16.3585
            27  O5x O    27.4374  -17.6958
            28  N1x N    28.6260  -15.6831
            29  C1c C    26.3132  -14.3526
            30  C1a C    27.4699  -13.6815
            31  C5x C    23.8171  -16.3921
            32  O5x O    23.1408  -15.2440
            33  C1a C    25.1536  -13.6865
            34  C1b C    32.0997  -16.3418
            35  C1c C    33.2636  -17.0006
            36  C1a C    34.4159  -16.3222
            37  C1a C    33.2749  -18.3379
            38  O6a O    24.0288  -22.3567
            39  O6a O    25.1769  -24.3684
            40  N1y N    23.8062  -20.3777
            41  C1y C    23.0653  -19.2194
            42  C1x C    21.7345  -19.5661
            43  C1x C    21.6533  -20.9387
            44  C1x C    22.9335  -21.4404
BOND        47
            1     2   3 1
            2    20  22 1
            3     5   1 1
            4    10  23 1 #Down
            5     4   3 1
            6     4   5 2
            7    11  12 1
            8    12  13 1 #Down
            9    25  26 1
            10   26  27 2
            11   26  28 1
            12   24  25 1
            13   12  14 1
            14   25  29 1 #Down
            15   14  15 2
            16   29  30 1
            17   14  40 1
            18   24  31 1
            19    5   6 1
            20   31  32 2
            21   28  22 1
            22   41  31 1
            23   11  16 1
            24   29  33 1
            25    6   7 2
            26   22  34 1 #Up
            27   16  17 2
            28   34  35 1
            29   16  10 1
            30   35  36 1
            31    7   8 1
            32   35  37 1
            33   13  18 1
            34   18  38 1
            35    8   9 2
            36   18  39 2
            37   10  19 1
            38    9   4 1
            39   19  20 1
            40    1   2 2
            41   20  21 2
            42   40  41 1
            43   41  42 1 #Up
            44   42  43 1
            45   43  44 1
            46   44  40 1
            47   23   1 1

» Japanese version

KEGG   COMPOUND: C05503
Entry
C05503                      Compound                               
Name
Estradiol-17beta 3-glucuronide;
17beta-Estradiol 3-(beta-D-glucuronide)
Formula
C24H32O8
Exact mass
448.2097
Mol weight
448.50
Structure
Reaction
R03091
Pathway
map00140  Steroid hormone biosynthesis
map04976  Bile secretion
Enzyme
2.4.1.17
Brite
Lipids [BR:br08002]
 ST  Sterol lipids
  ST02 Steroids
   ST0201 C18 steroids (estrogens) and derivatives
    C05503  17beta-Estradiol 3-(beta-D-glucuronide)
  ST05 Steroid conjugates
   ST0501 Glucuronides
    C05503  17beta-Estradiol 3-(beta-D-glucuronide)
Other DBs
PubChem: 7856
ChEBI: 175586 36489
LIPIDMAPS: LMST05010007
NIKKAJI: J506.208J
LinkDB
KCF data

ATOM        32
            1   C1y C    32.9217  -16.0523
            2   C1y C    31.7129  -15.3339
            3   C1y C    34.1423  -15.3515
            4   C1x C    32.9217  -17.4539
            5   C8y C    30.4924  -16.0406
            6   C1x C    31.7246  -13.9383
            7   C1z C    34.1480  -13.9557
            8   C1x C    36.5540  -15.3166
            9   C1x C    31.7012  -18.1487
            10  C8y C    30.4866  -17.4422
            11  C8x C    29.2719  -15.3339
            12  C1x C    32.9509  -13.2434
            13  C1y C    35.3685  -13.2668
            14  C1a C    34.1423  -12.5543
            15  C1x C    36.5716  -13.9908
            16  C8x C    29.2719  -18.1430
            17  C8x C    28.0630  -16.0406
            18  O1a O    35.3628  -11.8593
            19  C8y C    28.0573  -17.4422
            20  O2a O    26.8310  -18.1430
            21  C1y C    25.7621  -18.8321
            22  O2x O    24.5359  -18.2012
            23  C1y C    25.7331  -20.1635
            24  C1y C    23.4846  -18.8962
            25  C1y C    24.6118  -20.8467
            26  O1a O    26.8718  -20.7883
            27  C1y C    23.4439  -20.2219
            28  C6a C    22.2642  -18.2713
            29  O1a O    24.6468  -22.1548
            30  O1a O    22.3284  -20.9051
            31  O6a O    22.2875  -16.9633
            32  O6a O    21.1429  -18.9604
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     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 1 #Up
            18   16  19 2
            19   19  20 1
            20   21  20 1 #Up
            21   21  22 1
            22   21  23 1
            23   22  24 1
            24   23  25 1
            25   23  26 1 #Down
            26   24  27 1
            27   24  28 1 #Up
            28   25  29 1 #Up
            29   27  30 1 #Down
            30   28  31 1
            31   28  32 2
            32    7  12 1
            33    9  10 1
            34   13  15 1
            35   17  19 1
            36   25  27 1

» Japanese version

KEGG   COMPOUND: C07051
Entry
C07051                      Compound                               
Name
Indinavir
Formula
C36H47N5O4
Exact mass
613.3628
Mol weight
613.79
Structure
Remark
ATC code: J05AE02
Drug group: DG00654
Pathway
map04976  Bile secretion
map07218  HIV protease inhibitors
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 J ANTIINFECTIVES FOR SYSTEMIC USE
  J05 ANTIVIRALS FOR SYSTEMIC USE
   J05A DIRECT ACTING ANTIVIRALS
    J05AE Protease inhibitors
     J05AE02 Indinavir
      C07051  Indinavir
Drug groups [BR:br08330]
 Antiviral
  DG03107  Anti-HIV agent
   DG01647  HIV protease inhibitor
    DG00654  Indinavir
     C07051  Indinavir
 Metabolizing enzyme substrate
  DG01633  CYP3A/CYP3A4 substrate
   DG02913  CYP3A4 substrate
    DG00654  Indinavir
     C07051  Indinavir
 Metabolizing enzyme inhibitor
  DG02852  CYP3A/CYP3A4 inhibitor
   DG01522  CYP3A4 inhibitor
    DG00654  Indinavir
     C07051  Indinavir
Other DBs
CAS: 150378-17-9
PubChem: 9263
ChEBI: 44032
PDB-CCD: MK1[PDBj]
NIKKAJI: J566.361J
LinkDB
KCF data

ATOM        45
            1   C8y C    31.2276  -17.0216
            2   C1y C    30.1791  -16.0837
            3   C8y C    32.4451  -16.3109
            4   C8x C    31.2334  -18.4254
            5   C1y C    30.7499  -14.8022
            6   N1b N    29.0083  -16.8234
            7   C1x C    32.1479  -14.9419
            8   C8x C    33.6566  -17.0216
            9   C8x C    32.4451  -19.1187
            10  O1a O    30.0392  -13.5905
            11  C5a C    27.6742  -16.0371
            12  C8x C    33.6626  -18.4196
            13  C1c C    26.4627  -16.7420
            14  O5a O    27.6742  -14.6390
            15  C1b C    26.4627  -18.1458
            16  C1b C    25.2452  -16.0371
            17  C8y C    27.6742  -18.8389
            18  C1c C    24.0337  -16.7420
            19  C8x C    27.6685  -20.2370
            20  C8x C    28.8743  -18.1399
            21  C1b C    22.8162  -16.0430
            22  O1a O    24.0337  -18.1458
            23  C8x C    28.8800  -20.9419
            24  C8x C    30.0918  -18.8389
            25  N1y N    21.6045  -16.7478
            26  C8x C    30.0918  -20.2370
            27  C1y C    20.3929  -16.0430
            28  C1x C    21.6045  -18.1458
            29  C1x C    19.1871  -16.7478
            30  C5a C    20.3870  -14.4349
            31  C1x C    20.3929  -18.8448
            32  N1y N    19.1929  -18.1458
            33  N1b N    19.1812  -13.7359
            34  O5a O    21.6045  -13.7359
            35  C1b C    17.9813  -18.8448
            36  C1d C    17.9697  -14.4349
            37  C8y C    16.7639  -18.1458
            38  C1a C    16.6823  -15.1980
            39  C1a C    18.5988  -15.4776
            40  C1a C    17.3173  -13.2758
            41  C8x C    16.7639  -16.7478
            42  C8x C    15.5581  -18.8448
            43  C8x C    15.5581  -16.0430
            44  N5x N    14.3406  -18.1458
            45  C8x C    14.3406  -16.7478
BOND        49
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1 #Down
            10    6  11 1
            11    8  12 2
            12   11  13 1
            13   11  14 2
            14   13  15 1 #Down
            15   13  16 1
            16   15  17 1
            17   16  18 1
            18   17  19 2
            19   17  20 1
            20   18  21 1
            21   18  22 1 #Down
            22   19  23 1
            23   20  24 2
            24   21  25 1
            25   23  26 2
            26   25  27 1
            27   25  28 1
            28   27  29 1
            29   27  30 1 #Up
            30   28  31 1
            31   29  32 1
            32   30  33 1
            33   30  34 2
            34   32  35 1
            35   33  36 1
            36   35  37 1
            37   36  38 1
            38   36  39 1
            39   36  40 1
            40   37  41 1
            41   37  42 2
            42   41  43 2
            43   42  44 1
            44   43  45 1
            45    5   7 1
            46    9  12 1
            47   24  26 1
            48   31  32 1
            49   44  45 2

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