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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 06:57:02 UTC

Update Date

2021-09-26 23:01:09 UTC

HMDB ID

HMDB0249984

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3b-Hydroxy-17-(1h-1,2,3-triazol-1-yl)androsta-5,16-diene

Description

3b-Hydroxy-17-(1h-1,2,3-triazol-1-yl)androsta-5,16-diene belongs to the class of organic compounds known as androgens and derivatives. These are 3-hydroxylated C19 steroid hormones. They are known to favor the development of masculine characteristics. They also show profound effects on scalp and body hair in humans. Based on a literature review a small amount of articles have been published on 3b-Hydroxy-17-(1h-1,2,3-triazol-1-yl)androsta-5,16-diene. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3b-hydroxy-17-(1h-1,2,3-triazol-1-yl)androsta-5,16-diene is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3b-Hydroxy-17-(1h-1,2,3-triazol-1-yl)androsta-5,16-diene is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

  Mrv1652309112108572D          

 25 29  0  0  0  0            999 V2000
    4.5466   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4830    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0148    0.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3905   -0.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6708    0.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660   -0.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596   -0.7929    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2889   -1.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6061   -2.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0452   -1.5420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2351   -0.7661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0307   -0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 19 23  1  0  0  0  0
 14 24  1  0  0  0  0
  5 25  1  0  0  0  0
M  END

HMDB0257889
     RDKit          3D
(8R,9S,10R,13S,14S)-10,13-Dimethyl-17-(triazol-1-yl)-2,3,4,7,8,9,11,12,14,15-...
 54 58  0  0  0  0  0  0  0  0999 V2000
   -2.5039   -0.3104    2.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0310   -0.2135    0.6030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5178   -1.5419    0.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0105   -1.6225    0.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7463   -0.4307   -0.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0925   -0.5867   -0.1406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2918    0.8644    0.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8127    0.8949    0.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2605    1.9068   -0.5852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8001    2.0297   -0.7833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0254    1.3051    0.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5604   -0.0699    0.5804 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0988   -1.1321   -0.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5518   -1.1954    0.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2026    0.1145    0.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6619    0.2564    1.8101 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4268    0.1876   -0.4732 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6576   -0.4603   -0.1616 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7736   -0.4102   -0.8995 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7520   -1.1657   -0.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1730   -1.6460    0.8430 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9202   -1.2090    0.8819 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1624    0.9403   -1.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7712    1.4557   -1.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4200    1.3219   -0.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1870    0.5772    2.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0520   -1.2022    2.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6001   -0.4604    2.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1753   -2.3214    0.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0881   -1.7896   -0.9413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2825   -2.4735   -0.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4212   -1.9736    1.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6698   -0.3172   -1.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6384   -0.9150   -0.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6488    1.0247    1.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7670    1.6797   -0.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9246    2.7033   -0.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5858    1.7975   -1.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5615    3.1279   -0.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1553    1.8980    1.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1889   -0.3540    1.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0861   -0.9999   -1.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3287   -2.1146   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1162   -1.8067   -0.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6159   -1.8040    1.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8138    0.7220    2.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5447    0.9531    1.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9490   -0.7321    2.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9545    0.1052   -1.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7669   -1.3607   -0.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8590    1.1924   -2.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1598    0.8576   -2.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7650    2.5028   -1.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8972    2.2010    0.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 17 23  2  0
 23 24  1  0
 24 25  1  0
  8  2  1  0
 25 11  1  0
 12  2  1  0
 25 15  1  0
 22 18  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 12 41  1  0
 13 42  1  0
 13 43  1  0
 14 44  1  0
 14 45  1  0
 16 46  1  0
 16 47  1  0
 16 48  1  0
 19 49  1  0
 20 50  1  0
 23 51  1  0
 24 52  1  0
 24 53  1  0
 25 54  1  0
M  END

  Mrv1652309112108572D          

 25 29  0  0  0  0            999 V2000
    4.5466   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4830    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0148    0.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3905   -0.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6708    0.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660   -0.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596   -0.7929    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2889   -1.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6061   -2.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0452   -1.5420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2351   -0.7661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0307   -0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 19 23  1  0  0  0  0
 14 24  1  0  0  0  0
  5 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249984

> <DATABASE_NAME>
hmdb

> <SMILES>
CC12CCC3C(CC=C4CC(O)CCC34C)C1CC=C2N1C=CN=N1

> <INCHI_IDENTIFIER>
InChI=1S/C21H29N3O/c1-20-9-7-15(25)13-14(20)3-4-16-17-5-6-19(24-12-11-22-23-24)21(17,2)10-8-18(16)20/h3,6,11-12,15-18,25H,4-5,7-10,13H2,1-2H3

> <INCHI_KEY>
OKJRJJXKSVCWCZ-UHFFFAOYSA-N

> <FORMULA>
C21H29N3O

> <MOLECULAR_WEIGHT>
339.483

> <EXACT_MASS>
339.231062566

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
39.50021593131079

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,15-dimethyl-14-(1H-1,2,3-triazol-1-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-7,13-dien-5-ol

> <ALOGPS_LOGP>
4.07

> <JCHEM_LOGP>
3.0047278476666675

> <ALOGPS_LOGS>
-4.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.204289505501876

> <JCHEM_PKA_STRONGEST_BASIC>
0.5732257086739392

> <JCHEM_POLAR_SURFACE_AREA>
50.94

> <JCHEM_REFRACTIVITY>
112.0317

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.56e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,15-dimethyl-14-(1,2,3-triazol-1-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-7,13-dien-5-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0257889
     RDKit          3D
(8R,9S,10R,13S,14S)-10,13-Dimethyl-17-(triazol-1-yl)-2,3,4,7,8,9,11,12,14,15-...
 54 58  0  0  0  0  0  0  0  0999 V2000
   -2.5039   -0.3104    2.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0310   -0.2135    0.6030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5178   -1.5419    0.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0105   -1.6225    0.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7463   -0.4307   -0.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0925   -0.5867   -0.1406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2918    0.8644    0.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8127    0.8949    0.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2605    1.9068   -0.5852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8001    2.0297   -0.7833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0254    1.3051    0.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5604   -0.0699    0.5804 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0988   -1.1321   -0.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5518   -1.1954    0.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2026    0.1145    0.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6619    0.2564    1.8101 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4268    0.1876   -0.4732 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6576   -0.4603   -0.1616 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7736   -0.4102   -0.8995 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7520   -1.1657   -0.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1730   -1.6460    0.8430 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9202   -1.2090    0.8819 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1624    0.9403   -1.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7712    1.4557   -1.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4200    1.3219   -0.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1870    0.5772    2.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0520   -1.2022    2.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6001   -0.4604    2.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1753   -2.3214    0.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0881   -1.7896   -0.9413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2825   -2.4735   -0.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4212   -1.9736    1.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6698   -0.3172   -1.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6384   -0.9150   -0.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6488    1.0247    1.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7670    1.6797   -0.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9246    2.7033   -0.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5858    1.7975   -1.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5615    3.1279   -0.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1553    1.8980    1.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1889   -0.3540    1.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0861   -0.9999   -1.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3287   -2.1146   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1162   -1.8067   -0.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6159   -1.8040    1.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8138    0.7220    2.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5447    0.9531    1.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9490   -0.7321    2.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9545    0.1052   -1.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7669   -1.3607   -0.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8590    1.1924   -2.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1598    0.8576   -2.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7650    2.5028   -1.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8972    2.2010    0.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 17 23  2  0
 23 24  1  0
 24 25  1  0
  8  2  1  0
 25 11  1  0
 12  2  1  0
 25 15  1  0
 22 18  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 12 41  1  0
 13 42  1  0
 13 43  1  0
 14 44  1  0
 14 45  1  0
 16 46  1  0
 16 47  1  0
 16 48  1  0
 19 49  1  0
 20 50  1  0
 23 51  1  0
 24 52  1  0
 24 53  1  0
 25 54  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       8.487  -0.949   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.010   0.499   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.003  -0.678   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.519  -0.407   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.042   1.041   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.049   2.218   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.533   1.947   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.541   3.125   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.025   2.854   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.502   1.405   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.494   0.228   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.971  -1.221   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.455  -1.492   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.462  -0.314   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.986   1.134   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.770   2.079   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.495   1.215   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.923  -0.264   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       1.978  -1.480   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       2.406  -2.959   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.131  -3.824   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0      -0.084  -2.878   0.000  0.00  0.00           N+0
HETATM   23  N   UNK     0       0.439  -1.430   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0       3.791  -1.700   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      13.558   1.312   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7   11                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   25                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10    2   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   18   24                                             
CONECT   15   14   10   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   14   19                                                  
CONECT   19   18   20   23                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   19                                                       
CONECT   24   14                                                            
CONECT   25    5                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   58    0
END

COMPND    HMDB0249984
HETATM    1  C1  UNL     1      -2.639   1.471  -0.859  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.019   0.208  -0.220  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.644  -0.941  -1.004  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.119  -0.947  -0.978  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.809  -0.195   0.076  1.00  0.00           C  
HETATM    6  O1  UNL     1      -5.941  -0.934   0.500  1.00  0.00           O  
HETATM    7  C6  UNL     1      -4.041   0.164   1.290  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.568   0.023   1.135  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.836  -0.251   2.170  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.370  -0.401   2.068  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.054   0.616   1.028  1.00  0.00           C  
HETATM   12  C11 UNL     1      -0.554   0.261  -0.312  1.00  0.00           C  
HETATM   13  C12 UNL     1       0.123  -0.919  -0.931  1.00  0.00           C  
HETATM   14  C13 UNL     1       1.598  -0.888  -0.930  1.00  0.00           C  
HETATM   15  C14 UNL     1       2.307  -0.125   0.137  1.00  0.00           C  
HETATM   16  C15 UNL     1       2.865  -1.168   1.114  1.00  0.00           C  
HETATM   17  C16 UNL     1       3.406   0.719  -0.400  1.00  0.00           C  
HETATM   18  N1  UNL     1       4.638   0.260  -0.995  1.00  0.00           N  
HETATM   19  C17 UNL     1       4.975  -1.011  -1.154  1.00  0.00           C  
HETATM   20  C18 UNL     1       6.235  -1.098  -1.762  1.00  0.00           C  
HETATM   21  N2  UNL     1       6.592   0.208  -1.937  1.00  0.00           N  
HETATM   22  N3  UNL     1       5.615   1.001  -1.467  1.00  0.00           N  
HETATM   23  C19 UNL     1       3.087   1.975  -0.253  1.00  0.00           C  
HETATM   24  C20 UNL     1       1.784   2.198   0.377  1.00  0.00           C  
HETATM   25  C21 UNL     1       1.511   0.823   0.948  1.00  0.00           C  
HETATM   26  H1  UNL     1      -3.187   1.257  -1.774  1.00  0.00           H  
HETATM   27  H2  UNL     1      -3.238   2.019  -0.105  1.00  0.00           H  
HETATM   28  H3  UNL     1      -1.804   2.150  -1.130  1.00  0.00           H  
HETATM   29  H4  UNL     1      -2.306  -0.880  -2.065  1.00  0.00           H  
HETATM   30  H5  UNL     1      -2.249  -1.875  -0.504  1.00  0.00           H  
HETATM   31  H6  UNL     1      -4.449  -2.030  -0.956  1.00  0.00           H  
HETATM   32  H7  UNL     1      -4.533  -0.593  -1.973  1.00  0.00           H  
HETATM   33  H8  UNL     1      -5.263   0.758  -0.329  1.00  0.00           H  
HETATM   34  H9  UNL     1      -6.645  -0.336   0.847  1.00  0.00           H  
HETATM   35  H10 UNL     1      -4.380  -0.418   2.199  1.00  0.00           H  
HETATM   36  H11 UNL     1      -4.205   1.240   1.601  1.00  0.00           H  
HETATM   37  H12 UNL     1      -2.310  -0.373   3.138  1.00  0.00           H  
HETATM   38  H13 UNL     1      -0.114  -1.422   1.764  1.00  0.00           H  
HETATM   39  H14 UNL     1       0.160  -0.145   3.003  1.00  0.00           H  
HETATM   40  H15 UNL     1      -0.424   1.584   1.336  1.00  0.00           H  
HETATM   41  H16 UNL     1      -0.276   1.132  -0.983  1.00  0.00           H  
HETATM   42  H17 UNL     1      -0.215  -1.835  -0.402  1.00  0.00           H  
HETATM   43  H18 UNL     1      -0.280  -1.021  -1.970  1.00  0.00           H  
HETATM   44  H19 UNL     1       2.012  -1.926  -1.006  1.00  0.00           H  
HETATM   45  H20 UNL     1       1.921  -0.414  -1.908  1.00  0.00           H  
HETATM   46  H21 UNL     1       2.701  -2.205   0.755  1.00  0.00           H  
HETATM   47  H22 UNL     1       2.254  -1.091   2.033  1.00  0.00           H  
HETATM   48  H23 UNL     1       3.901  -0.949   1.395  1.00  0.00           H  
HETATM   49  H24 UNL     1       4.401  -1.877  -0.877  1.00  0.00           H  
HETATM   50  H25 UNL     1       6.789  -1.988  -2.028  1.00  0.00           H  
HETATM   51  H26 UNL     1       3.737   2.808  -0.572  1.00  0.00           H  
HETATM   52  H27 UNL     1       1.009   2.547  -0.334  1.00  0.00           H  
HETATM   53  H28 UNL     1       1.860   2.969   1.179  1.00  0.00           H  
HETATM   54  H29 UNL     1       1.879   0.886   2.020  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3    8   12
CONECT    3    4   29   30
CONECT    4    5   31   32
CONECT    5    6    7   33
CONECT    6   34
CONECT    7    8   35   36
CONECT    8    9    9
CONECT    9   10   37
CONECT   10   11   38   39
CONECT   11   12   25   40
CONECT   12   13   41
CONECT   13   14   42   43
CONECT   14   15   44   45
CONECT   15   16   17   25
CONECT   16   46   47   48
CONECT   17   18   23   23
CONECT   18   19   22
CONECT   19   20   20   49
CONECT   20   21   50
CONECT   21   22   22
CONECT   23   24   51
CONECT   24   25   52   53
CONECT   25   54
END

HMDB0257889
     RDKit          3D
(8R,9S,10R,13S,14S)-10,13-Dimethyl-17-(triazol-1-yl)-2,3,4,7,8,9,11,12,14,15-...
 54 58  0  0  0  0  0  0  0  0999 V2000
   -2.5039   -0.3104    2.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0310   -0.2135    0.6030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5178   -1.5419    0.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0105   -1.6225    0.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7463   -0.4307   -0.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0925   -0.5867   -0.1406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2918    0.8644    0.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8127    0.8949    0.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2605    1.9068   -0.5852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8001    2.0297   -0.7833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0254    1.3051    0.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5604   -0.0699    0.5804 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0988   -1.1321   -0.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5518   -1.1954    0.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2026    0.1145    0.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6619    0.2564    1.8101 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4268    0.1876   -0.4732 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6576   -0.4603   -0.1616 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7736   -0.4102   -0.8995 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7520   -1.1657   -0.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1730   -1.6460    0.8430 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9202   -1.2090    0.8819 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1624    0.9403   -1.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7712    1.4557   -1.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4200    1.3219   -0.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1870    0.5772    2.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0520   -1.2022    2.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6001   -0.4604    2.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1753   -2.3214    0.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0881   -1.7896   -0.9413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2825   -2.4735   -0.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4212   -1.9736    1.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6698   -0.3172   -1.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6384   -0.9150   -0.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6488    1.0247    1.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7670    1.6797   -0.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9246    2.7033   -0.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5858    1.7975   -1.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5615    3.1279   -0.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1553    1.8980    1.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1889   -0.3540    1.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0861   -0.9999   -1.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3287   -2.1146   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1162   -1.8067   -0.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6159   -1.8040    1.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8138    0.7220    2.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5447    0.9531    1.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9490   -0.7321    2.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9545    0.1052   -1.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7669   -1.3607   -0.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8590    1.1924   -2.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1598    0.8576   -2.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7650    2.5028   -1.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8972    2.2010    0.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 17 23  2  0
 23 24  1  0
 24 25  1  0
  8  2  1  0
 25 11  1  0
 12  2  1  0
 25 15  1  0
 22 18  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 12 41  1  0
 13 42  1  0
 13 43  1  0
 14 44  1  0
 14 45  1  0
 16 46  1  0
 16 47  1  0
 16 48  1  0
 19 49  1  0
 20 50  1  0
 23 51  1  0
 24 52  1  0
 24 53  1  0
 25 54  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₁H₂₉N₃O

Average Molecular Weight

339.483

Monoisotopic Molecular Weight

339.231062566

IUPAC Name

2,15-dimethyl-14-(1H-1,2,3-triazol-1-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-7,13-dien-5-ol

Traditional Name

2,15-dimethyl-14-(1,2,3-triazol-1-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-7,13-dien-5-ol

CAS Registry Number

Not Available

SMILES

CC12CCC3C(CC=C4CC(O)CCC34C)C1CC=C2N1C=CN=N1

InChI Identifier

InChI=1S/C21H29N3O/c1-20-9-7-15(25)13-14(20)3-4-16-17-5-6-19(24-12-11-22-23-24)21(17,2)10-8-18(16)20/h3,6,11-12,15-18,25H,4-5,7-10,13H2,1-2H3

InChI Key

OKJRJJXKSVCWCZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as androgens and derivatives. These are 3-hydroxylated C19 steroid hormones. They are known to favor the development of masculine characteristics. They also show profound effects on scalp and body hair in humans.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Androstane steroids

Direct Parent

Androgens and derivatives

Alternative Parents

Substituents

Androgen-skeleton
3-hydroxy-delta-5-steroid
3-hydroxysteroid
Hydroxysteroid
Delta-5-steroid
Azole
Cyclic alcohol
Heteroaromatic compound
1,2,3-triazole
Secondary alcohol
Organoheterocyclic compound
Azacycle
Organooxygen compound
Organonitrogen compound
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Organic nitrogen compound
Organopnictogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	4.07	ALOGPS
logP	3	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	18.2	ChemAxon
pKa (Strongest Basic)	0.57	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	50.94 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	112.03 m³·mol⁻¹	ChemAxon
Polarizability	39.5 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	213.552	30932474
DeepCCS	[M+Na]+	189.197	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3b-Hydroxy-17-(1h-1,2,3-triazol-1-yl)androsta-5,16-diene	CC12CCC3C(CC=C4CC(O)CCC34C)C1CC=C2N1C=CN=N1	3828.9	Standard polar	33892256
3b-Hydroxy-17-(1h-1,2,3-triazol-1-yl)androsta-5,16-diene	CC12CCC3C(CC=C4CC(O)CCC34C)C1CC=C2N1C=CN=N1	3828.7	Standard polar	33892256
3b-Hydroxy-17-(1h-1,2,3-triazol-1-yl)androsta-5,16-diene	CC12CCC3C(CC=C4CC(O)CCC34C)C1CC=C2N1C=CN=N1	3016.7	Standard non polar	33892256
3b-Hydroxy-17-(1h-1,2,3-triazol-1-yl)androsta-5,16-diene	CC12CCC3C(CC=C4CC(O)CCC34C)C1CC=C2N1C=CN=N1	3016.7	Standard non polar	33892256
3b-Hydroxy-17-(1h-1,2,3-triazol-1-yl)androsta-5,16-diene	CC12CCC3C(CC=C4CC(O)CCC34C)C1CC=C2N1C=CN=N1	3126.2	Semi standard non polar	33892256
3b-Hydroxy-17-(1h-1,2,3-triazol-1-yl)androsta-5,16-diene	CC12CCC3C(CC=C4CC(O)CCC34C)C1CC=C2N1C=CN=N1	3126.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3b-Hydroxy-17-(1h-1,2,3-triazol-1-yl)androsta-5,16-diene,1TBDMS,isomer #1	CC12CCC(O[Si](C)(C)C(C)(C)C)CC1=CCC1C2CCC2(C)C(N3C=CN=N3)=CCC12	3252.2	Semi standard non polar	33892256
3b-Hydroxy-17-(1h-1,2,3-triazol-1-yl)androsta-5,16-diene,1TBDMS,isomer #1	CC12CCC(O[Si](C)(C)C(C)(C)C)CC1=CCC1C2CCC2(C)C(N3C=CN=N3)=CCC12	3351.2	Standard non polar	33892256
3b-Hydroxy-17-(1h-1,2,3-triazol-1-yl)androsta-5,16-diene,1TBDMS,isomer #1	CC12CCC(O[Si](C)(C)C(C)(C)C)CC1=CCC1C2CCC2(C)C(N3C=CN=N3)=CCC12	3874.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3b-Hydroxy-17-(1h-1,2,3-triazol-1-yl)androsta-5,16-diene GC-MS (Non-derivatized) - 70eV, Positive	splash10-03l0-0289000000-78155e824cd0e26d0e04	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3b-Hydroxy-17-(1h-1,2,3-triazol-1-yl)androsta-5,16-diene GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3b-Hydroxy-17-(1h-1,2,3-triazol-1-yl)androsta-5,16-diene GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3b-Hydroxy-17-(1h-1,2,3-triazol-1-yl)androsta-5,16-diene GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3b-Hydroxy-17-(1h-1,2,3-triazol-1-yl)androsta-5,16-diene 10V, Positive-QTOF	splash10-006x-0009000000-29f226ab3cecc2280f7f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3b-Hydroxy-17-(1h-1,2,3-triazol-1-yl)androsta-5,16-diene 20V, Positive-QTOF	splash10-0uk9-0293000000-e043e79bce9f70862913	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3b-Hydroxy-17-(1h-1,2,3-triazol-1-yl)androsta-5,16-diene 40V, Positive-QTOF	splash10-0pb9-3930000000-7a9088198dd4a77470a4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3b-Hydroxy-17-(1h-1,2,3-triazol-1-yl)androsta-5,16-diene 10V, Negative-QTOF	splash10-000i-0009000000-35b8065192eb8106ad44	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3b-Hydroxy-17-(1h-1,2,3-triazol-1-yl)androsta-5,16-diene 20V, Negative-QTOF	splash10-000i-0009000000-99d91a7c94b4f22cdf39	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3b-Hydroxy-17-(1h-1,2,3-triazol-1-yl)androsta-5,16-diene 40V, Negative-QTOF	splash10-014u-9277000000-8a9d72f6fd9080b67165	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

13418989

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

18431058

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 3b-Hydroxy-17-(1h-1,2,3-triazol-1-yl)androsta-5,16-diene (HMDB0249984)

MOL for HMDB0249984 (3b-Hydroxy-17-(1h-1,2,3-triazol-1-yl)androsta-5,16-diene)

3D MOL for HMDB0249984 (3b-Hydroxy-17-(1h-1,2,3-triazol-1-yl)androsta-5,16-diene)

3D SDF for HMDB0249984 (3b-Hydroxy-17-(1h-1,2,3-triazol-1-yl)androsta-5,16-diene)

3D-SDF for HMDB0249984 (3b-Hydroxy-17-(1h-1,2,3-triazol-1-yl)androsta-5,16-diene)

PDB for HMDB0249984 (3b-Hydroxy-17-(1h-1,2,3-triazol-1-yl)androsta-5,16-diene)

3D PDB for HMDB0249984 (3b-Hydroxy-17-(1h-1,2,3-triazol-1-yl)androsta-5,16-diene)

SMILES for HMDB0249984 (3b-Hydroxy-17-(1h-1,2,3-triazol-1-yl)androsta-5,16-diene)

INCHI for HMDB0249984 (3b-Hydroxy-17-(1h-1,2,3-triazol-1-yl)androsta-5,16-diene)

Structure for HMDB0249984 (3b-Hydroxy-17-(1h-1,2,3-triazol-1-yl)androsta-5,16-diene)

3D Structure for HMDB0249984 (3b-Hydroxy-17-(1h-1,2,3-triazol-1-yl)androsta-5,16-diene)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra