KEGG   COMPOUND: C11277
Entry
C11277                      Compound                               
Name
Adefovir;
PMEA;
9-(2-Phosphonylmethoxyethyl)adenine
Formula
C8H12N5O4P
Exact mass
273.0627
Mol weight
273.1857
Structure
Remark
Same as: D02768
Pathway
map04976  Bile secretion
Brite
Drug groups [BR:br08330]
 Antiviral
  DG01890  Nucleoside reverse transcriptase inhibitor (NRTI)
   DG01224  Adefovir
    D02768  Adefovir
Antimicrobials [BR:br08307]
 Antivirals
  Genome replication inhibitor
   HBV reverse transcriptase inhibitor
    D02768  Adefovir (USAN/INN)
Prodrugs [br08324.html]
 D02768
Other DBs
CAS: 106941-25-7
PubChem: 13454
ChEBI: 2469
PDB-CCD: 5HG[PDBj]
NIKKAJI: J291.907I
LinkDB
KCF data

ATOM        18
            1   C8y C    29.8619  -18.4473
            2   C8y C    29.8619  -16.9857
            3   N4y N    28.5395  -18.8650
            4   N5x N    31.1147  -19.0737
            5   N5x N    28.5395  -16.5681
            6   C8y C    31.1147  -16.3592
            7   C8x C    27.7043  -17.7513
            8   C8x C    32.2980  -18.4473
            9   N5x N    32.2980  -16.9857
            10  N1a N    31.1147  -14.9672
            11  C1b C    28.5395  -20.2601
            12  C1b C    27.3373  -20.9541
            13  O2a O    26.1225  -20.2526
            14  C1b C    24.8991  -20.9594
            15  P1b P    23.6792  -20.2560
            16  O1c O    22.4708  -19.5584
            17  O1c O    22.9852  -21.4580
            18  O1c O    24.3795  -19.0424
BOND        19
            1     2   5 1
            2     2   6 1
            3     3   7 1
            4     4   8 2
            5     6   9 2
            6     5   7 2
            7     8   9 1
            8     1   2 2
            9     1   3 1
            10    1   4 1
            11    6  10 1
            12    3  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   15  17 1
            19   15  18 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
216.1691
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
     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: C06880
Entry
C06880                      Compound                               
Name
Cefazolin
Formula
C14H14N8O4S3
Exact mass
454.03
Mol weight
454.5072
Structure
Remark
Same as: D02299
Pathway
map04976  Bile secretion
Brite
Compounds with biological roles [BR:br08001]
 Antibiotics
  beta-Lactams
   Cephems
    C06880  Cefazolin
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 J ANTIINFECTIVES FOR SYSTEMIC USE
  J01 ANTIBACTERIALS FOR SYSTEMIC USE
   J01D OTHER BETA-LACTAM ANTIBACTERIALS
    J01DB First-generation cephalosporins
     J01DB04 Cefazolin
      D02299  Cefazolin (USP)
Animal drugs in Japan [BR:br08331]
 97  Agents against pathogenic micro-organisms and parasites (except biological products and disinfectants)
  976  Antibiotic preparations
   9763  Antibiotic preparations for external use, pessaries and suppositories
    C06880  Cefazolin
Drug groups [BR:br08330]
 Antibacterial
  DG01710  beta-Lactam antibiotic
   DG01714  Cephalosporin skeleton group
    DG01488  Cephem
     DG00550  Cefazolin
      D02299  Cefazolin
  DG01774  First-generation cephalosporin
   DG00550  Cefazolin
    D02299  Cefazolin
Antimicrobials [BR:br08307]
 Antibacterials
  Cell wall biosynthesis inhibitor, beta-lactam
   First-generation cephalosporin
    D02299  Cefazolin (USP)
Other DBs
CAS: 25953-19-9
PubChem: 9097
ChEBI: 474053
NIKKAJI: J17.146H
LinkDB
KCF data

ATOM        29
            1   C1y C    26.5889  -19.9650
            2   N1y N    26.5889  -21.3607
            3   C2y C    27.7978  -22.0584
            4   C2y C    29.0064  -21.3607
            5   C1x C    29.0064  -19.9650
            6   S2x S    27.7978  -19.2671
            7   C1y C    25.1931  -19.9650
            8   C5x C    25.1931  -21.3607
            9   N1b N    23.9845  -19.2671
            10  C5a C    22.7756  -19.9650
            11  O5a O    22.7756  -21.3607
            12  O5x O    23.9845  -22.0584
            13  C1b C    21.5669  -19.2671
            14  C1b C    30.2337  -22.0696
            15  C6a C    27.7978  -23.4540
            16  O6a O    26.5721  -24.1618
            17  O6a O    28.9894  -24.1423
            18  N4y N    20.3387  -19.9766
            19  S2a S    31.4474  -21.3691
            20  C8y C    32.6558  -22.0671
            21  N5x N    33.0918  -23.3916
            22  N5x N    34.4885  -23.3904
            23  C8y C    34.9189  -22.0617
            24  S2x S    33.7882  -21.2417
            25  C1a C    36.3146  -22.0303
            26  C8x C    19.1871  -19.1657
            27  N5x N    18.0554  -20.0106
            28  N5x N    18.5091  -21.3480
            29  N5x N    19.9213  -21.3299
BOND        32
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16    3  15 1
            17   15  16 2
            18   15  17 1
            19   13  18 1
            20   14  19 1
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   23  24 1
            26   20  24 1
            27   23  25 1
            28   18  26 1
            29   26  27 2
            30   27  28 1
            31   28  29 2
            32   18  29 1

» Japanese version

KEGG   COMPOUND: C06890
Entry
C06890                      Compound                               
Name
Ceftizoxime
Formula
C13H13N5O5S2
Exact mass
383.0358
Mol weight
383.4028
Structure
Remark
Same as: D07658
Pathway
map04976  Bile secretion
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 J ANTIINFECTIVES FOR SYSTEMIC USE
  J01 ANTIBACTERIALS FOR SYSTEMIC USE
   J01D OTHER BETA-LACTAM ANTIBACTERIALS
    J01DD Third-generation cephalosporins
     J01DD07 Ceftizoxime
      D07658  Ceftizoxime (INN)
Drug groups [BR:br08330]
 Antibacterial
  DG01710  beta-Lactam antibiotic
   DG01714  Cephalosporin skeleton group
    DG01488  Cephem
     DG00576  Ceftizoxime
      D07658  Ceftizoxime
  DG01776  Third-generation cephalosporin
   DG00576  Ceftizoxime
    D07658  Ceftizoxime
  DG01804  Oxyimino beta-lactam
   DG00576  Ceftizoxime
    D07658  Ceftizoxime
 Transporter substrate
  DG02860  SLC22A8 substrate
   D07658  Ceftizoxime
Antimicrobials [BR:br08307]
 Antibacterials
  Cell wall biosynthesis inhibitor, beta-lactam
   Third-generation cephalosporin
    D07658  Ceftizoxime (INN)
Drug metabolizing enzymes and transporters [br08309.html]
 Drug transporters
  D07658
Prodrugs [br08324.html]
 D07658
Other DBs
CAS: 68401-81-0
PubChem: 9107
ChEBI: 553473
NIKKAJI: J37.178E
LinkDB
KCF data

ATOM        25
            1   C1y C    28.3762  -18.8054
            2   N1y N    28.3762  -20.1969
            3   C2y C    29.5815  -20.8926
            4   C2x C    30.7865  -20.1969
            5   C1x C    30.7865  -18.8054
            6   S2x S    29.5815  -18.1097
            7   C1y C    26.9846  -18.8054
            8   C5x C    26.9846  -20.1969
            9   N1b N    25.7798  -18.1097
            10  C5a C    24.5746  -18.8054
            11  O5a O    24.5746  -20.1969
            12  O5x O    25.7798  -20.8926
            13  C2c C    23.3694  -18.1097
            14  C8y C    22.1451  -18.8170
            15  C8x C    21.0127  -17.9852
            16  S2x S    19.8670  -18.8035
            17  C8y C    20.2912  -20.2160
            18  N5x N    21.6991  -20.1574
            19  N2b N    23.3693  -16.6968
            20  C6a C    29.5815  -22.3009
            21  O6a O    30.7972  -23.0028
            22  O6a O    28.3673  -23.0020
            23  N1a N    19.4862  -21.3463
            24  O2a O    24.5751  -16.0008
            25  C1a C    24.5751  -14.6008
BOND        27
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 1
            19   17  18 2
            20   14  18 1
            21   13  19 2
            22    3  20 1
            23   20  21 1
            24   20  22 2
            25   17  23 1
            26   19  24 1
            27   24  25 1

» Japanese version

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
408.5714
Structure
Remark
Same as: D10699
Reaction
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 acid and derivatives
     A05AA03 Cholic acid
      D10699  Cholic acid (JAN/USAN) <US>
USP drug classification [BR:br08302]
 Genetic, Enzyme, or Protein Disorder: Replacement, Modifiers, Treatment
  Cholic Acid
   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) <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 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]
3DMET: B01314
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: 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
329.2059
Structure
Reaction
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
nt06124  Chemokine signaling (viruses)
nt06150  Cytokine-cytokine receptor interaction (viruses)
nt06167  Human cytomegalovirus (HCMV)
nt06234  cAMP signaling
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
nt06326  AVP signaling
nt06360  Cushing syndrome
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]
3DMET: B01289
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: C00942
Entry
C00942                      Compound                               
Name
3',5'-Cyclic GMP;
Guanosine 3',5'-cyclic monophosphate;
Guanosine 3',5'-cyclic phosphate;
Cyclic GMP;
cGMP
Formula
C10H12N5O7P
Exact mass
345.0474
Mol weight
345.2053
Structure
Reaction
Pathway
map00230  Purine metabolism
map01100  Metabolic pathways
map04022  cGMP-PKG signaling pathway
map04270  Vascular smooth muscle contraction
map04540  Gap junction
map04611  Platelet activation
map04713  Circadian entrainment
map04714  Thermogenesis
map04730  Long-term depression
map04740  Olfactory transduction
map04744  Phototransduction
map04921  Oxytocin signaling pathway
map04923  Regulation of lipolysis in adipocytes
map04924  Renin secretion
map04925  Aldosterone synthesis and secretion
map04970  Salivary secretion
map04976  Bile secretion
Enzyme
3.1.4.17        3.1.4.35        4.6.1.1         4.6.1.2
Brite
Compounds with biological roles [BR:br08001]
 Nucleic acids
  Cyclic nucleotides
   3',5'-Cyclic nuclcleotides
    C00942  3',5'-Cyclic GMP
Other DBs
CAS: 7665-99-8
PubChem: 4194
ChEBI: 16356
KNApSAcK: C00019673
PDB-CCD: 35G[PDBj] PCG[PDBj]
3DMET: B01354
NIKKAJI: J8.958C
LinkDB
KCF data

ATOM        23
            1   C8y C    27.8412  -15.1391
            2   N4y N    26.7833  -14.4067
            3   C8y C    29.0676  -14.2382
            4   N5x N    27.9748  -16.5514
            5   C1y C    25.4987  -14.8193
            6   C8x C    27.2541  -13.0174
            7   N5x N    28.6956  -13.0233
            8   C8y C    30.3173  -14.7904
            9   C8y C    29.2943  -17.1385
            10  C1y C    25.0745  -16.0631
            11  O2x O    24.3712  -13.9765
            12  N4x N    30.4742  -16.2666
            13  O5x O    31.4157  -13.9707
            14  N1a N    29.4512  -18.6031
            15  C1y C    23.7027  -16.0631
            16  O1a O    25.7254  -17.1967
            17  C1y C    23.2728  -14.7612
            18  O2x O    22.7147  -17.0455
            19  C1x C    21.9476  -14.3312
            20  P1b P    21.2035  -16.6212
            21  O2x O    20.9130  -15.2611
            22  O1c O    21.1919  -18.0103
            23  O1c O    19.9016  -16.1329
BOND        26
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     5   2 1 #Up
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1
            11    8  12 1
            12    8  13 2
            13    9  14 1
            14   10  15 1
            15   10  16 1 #Down
            16   11  17 1
            17   15  18 1 #Down
            18   17  19 1 #Up
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   20  23 2
            23    6   7 2
            24    9  12 1
            25   15  17 1
            26   20  21 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
368.4876
Structure
Reaction
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 LMST05020010
3DMET: B01756
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: C05503
Entry
C05503                      Compound                               
Name
Estradiol-17beta 3-glucuronide;
17beta-Estradiol 3-(beta-D-glucuronide)
Formula
C24H32O8
Exact mass
448.2097
Mol weight
448.5061
Structure
Reaction
Pathway
map00140  Steroid hormone biosynthesis
map04976  Bile secretion
Enzyme
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 LMST05010007
3DMET: B01867
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: C00504
Entry
C00504                      Compound                               
Name
Folate;
Pteroylglutamic acid;
Folic acid
Formula
C19H19N7O6
Exact mass
441.1397
Mol weight
441.3975
Structure
Remark
Same as: D00070
Reaction
Pathway
map00670  One carbon pool by folate
map00790  Folate biosynthesis
map01061  Biosynthesis of phenylpropanoids
map01100  Metabolic pathways
map01240  Biosynthesis of cofactors
map01523  Antifolate resistance
map04976  Bile secretion
map04977  Vitamin digestion and absorption
Enzyme
Brite
Compounds with biological roles [BR:br08001]
 Vitamins and cofactors
  Vitamins
   Water-soluble vitamins
    C00504  Folic acid (Vitamin B9)
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 B BLOOD AND BLOOD FORMING ORGANS
  B03 ANTIANEMIC PREPARATIONS
   B03B VITAMIN B12 AND FOLIC ACID
    B03BB Folic acid and derivatives
     B03BB01 Folic acid
      D00070  Folic acid (JP18/USP/INN) <JP/US>
 V VARIOUS
  V04 DIAGNOSTIC AGENTS
   V04C OTHER DIAGNOSTIC AGENTS
    V04CX Other diagnostic agents
     V04CX02  Folic acid
      D00070  Folic acid (JP18/USP/INN) <JP/US>
USP drug classification [BR:br08302]
 Electrolytes/Minerals/Metals/Vitamins
  Vitamins
   Folic Acid
    D00070  Folic acid (JP18/USP/INN)
Therapeutic category of drugs in Japan [BR:br08301]
 3  Agents affecting metabolism
  31  Vitamins
   313  Vitamin B preparations
    3135  Folic acids
     D00070  Folic acid (JP18/USP/INN)
Classification of Japanese OTC drugs [BR:br08313]
 Agents for circulatory system and blood
  24 Anemia drugs
   D00070  Folic acid (JP18/USP/INN)
Risk category of Japanese OTC drugs [BR:br08312]
 Third-class OTC drugs
  Inorganic and organic chemicals
   Folic acid
    D00070  Folic acid (JP18/USP/INN)
Drugs listed in the Japanese Pharmacopoeia [BR:br08311]
 Chemicals
  D00070  Folic acid
  D00070  Folic acid tablets
  D00070  Folic acid injection
Other DBs
CAS: 59-30-3
PubChem: 3787
ChEBI: 27470
KNApSAcK: C00001539
PDB-CCD: FOL[PDBj]
3DMET: B01273
NIKKAJI: J1.392G
LinkDB
KCF data

ATOM        32
            1   C8y C    15.5904  -18.4449
            2   C8y C    15.5904  -17.0418
            3   N5x N    16.8180  -19.1464
            4   N5x N    14.3803  -19.1522
            5   N5x N    16.8123  -16.3228
            6   C8y C    14.3803  -16.3461
            7   C8x C    18.0458  -18.4507
            8   C8y C    13.1702  -18.4449
            9   C8y C    18.0341  -17.0301
            10  N4x N    13.1702  -17.0418
            11  O5x O    14.3745  -14.9549
            12  N1a N    11.9659  -19.1347
            13  C1b C    19.2325  -16.3286
            14  N1b N    20.4427  -17.0242
            15  C8y C    21.6528  -16.3228
            16  C8x C    22.8570  -17.0184
            17  C8x C    21.6411  -14.9198
            18  C8x C    24.0672  -16.3111
            19  C8x C    22.8453  -14.2182
            20  C8y C    24.0614  -14.9138
            21  C5a C    25.2715  -14.2123
            22  N1b N    26.4817  -14.9081
            23  O5a O    25.2656  -12.8152
            24  C1c C    27.6916  -14.2065
            25  C1b C    28.9077  -14.9021
            26  C6a C    27.6916  -12.8092
            27  C1b C    30.1179  -14.2006
            28  O6a O    28.8960  -12.1077
            29  O6a O    26.4757  -12.1136
            30  C6a C    31.3280  -14.8964
            31  O6a O    32.5381  -14.1948
            32  O6a O    31.3338  -16.2935
BOND        34
            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     4   8 2
            8     5   9 2
            9     6  10 1
            10    6  11 2
            11    8  12 1
            12    9  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 2
            16   15  17 1
            17   16  18 1
            18   17  19 2
            19   18  20 2
            20   20  21 1
            21   21  22 1
            22   21  23 2
            23   22  24 1
            24   24  25 1
            25   24  26 1 #Down
            26   25  27 1
            27   26  28 1
            28   26  29 2
            29   27  30 1
            30   30  31 1
            31   30  32 2
            32    7   9 1
            33    8  10 1
            34   19  20 1

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