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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:49:03 UTC

Update Date

2021-09-26 22:52:35 UTC

HMDB ID

HMDB0244673

Secondary Accession Numbers

None

Metabolite Identification

Common Name

15-Hydroxytestosterone

Description

AC1MRP7L 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. AC1MRP7L is an extremely weak basic (essentially neutral) compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). 15-hydroxytestosterone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 15-Hydroxytestosterone 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

HMDB0244673
     RDKit          3D
15-Hydroxytestosterone
 50 53  0  0  0  0  0  0  0  0999 V2000
    2.8600   -0.0818    1.5411 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8287    0.0090    0.4003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7506    1.4508    0.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1972    1.9621   -0.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0105    1.0554   -0.8960 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1543    1.3927   -1.2210 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4770   -0.2246   -1.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4421   -0.7203   -0.7308 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7897   -2.0239   -1.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3607   -1.6078   -1.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3190   -1.2428   -0.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5594   -0.6443    0.8734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1288    0.1855    1.9106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3849    0.8462    1.4764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3423   -0.0913    0.7842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7556   -1.2543    1.6349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4890    0.6641    0.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6649   -0.0993    0.1955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0814    1.1002   -1.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6415    0.5853   -1.3592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5709    0.2990   -2.7264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6076   -0.5725   -0.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8729   -0.2530    1.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5617   -0.9754    2.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8138    0.7814    2.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2337    2.1052    0.7373 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3435    1.6511   -0.9741 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6726    2.0955    0.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    2.9572   -0.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9179   -0.7505   -2.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2644   -2.4677   -2.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7717   -2.7089   -0.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4131   -0.7792   -2.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1973   -2.4256   -1.9470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6554   -2.2629    0.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9825   -1.5218    1.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3906   -0.4001    2.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5639    0.9699    2.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9173    1.1980    2.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2641    1.7416    0.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1116   -1.4395    2.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8129   -1.1271    1.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7771   -2.1556    0.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6791    1.5521    0.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5456   -0.8656   -0.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1384    2.1884   -1.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7625    0.6102   -1.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0153    1.4395   -1.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4728    1.1924   -3.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3180   -1.3371   -0.9108 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  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  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
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
  8  2  1  0
 22 11  1  0
 12  2  1  0
 22 15  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  7 30  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  0
 10 34  1  0
 11 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 14 40  1  0
 16 41  1  0
 16 42  1  0
 16 43  1  0
 17 44  1  0
 18 45  1  0
 19 46  1  0
 19 47  1  0
 20 48  1  0
 21 49  1  0
 22 50  1  0
M  END


  Mrv1533004251505442D          

 22 25  0  0  0  0            999 V2000
    3.5330   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -2.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2368   -3.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171   -2.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2655   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4216   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534   -1.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7655   -1.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8610   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   -2.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0489   -2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -1.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5486   -0.4095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8390   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619   -3.1408    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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  5 15  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
  6 17  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
  2 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244673

> <DATABASE_NAME>
hmdb

> <SMILES>
CC12CCC3C(CCC4=CC(=O)CCC34C)C1C(O)CC2O

> <INCHI_IDENTIFIER>
InChI=1S/C19H28O3/c1-18-7-5-12(20)9-11(18)3-4-13-14(18)6-8-19(2)16(22)10-15(21)17(13)19/h9,13-17,21-22H,3-8,10H2,1-2H3

> <INCHI_KEY>
KYGUQDTWUBBBSD-UHFFFAOYSA-N

> <FORMULA>
C19H28O3

> <MOLECULAR_WEIGHT>
304.43

> <EXACT_MASS>
304.203844762

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
34.82844795626083

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
12,14-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one

> <ALOGPS_LOGP>
1.87

> <JCHEM_LOGP>
1.9838644946666668

> <ALOGPS_LOGS>
-3.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.146506363698592

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.40980808060425

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8708325752174924

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
85.97870000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
12,14-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0244673
     RDKit          3D
15-Hydroxytestosterone
 50 53  0  0  0  0  0  0  0  0999 V2000
    2.8600   -0.0818    1.5411 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8287    0.0090    0.4003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7506    1.4508    0.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1972    1.9621   -0.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0105    1.0554   -0.8960 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1543    1.3927   -1.2210 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4770   -0.2246   -1.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4421   -0.7203   -0.7308 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7897   -2.0239   -1.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3607   -1.6078   -1.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3190   -1.2428   -0.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5594   -0.6443    0.8734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1288    0.1855    1.9106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3849    0.8462    1.4764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3423   -0.0913    0.7842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7556   -1.2543    1.6349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4890    0.6641    0.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6649   -0.0993    0.1955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0814    1.1002   -1.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6415    0.5853   -1.3592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5709    0.2990   -2.7264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6076   -0.5725   -0.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8729   -0.2530    1.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5617   -0.9754    2.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8138    0.7814    2.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2337    2.1052    0.7373 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3435    1.6511   -0.9741 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6726    2.0955    0.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    2.9572   -0.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9179   -0.7505   -2.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2644   -2.4677   -2.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7717   -2.7089   -0.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4131   -0.7792   -2.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1973   -2.4256   -1.9470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6554   -2.2629    0.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9825   -1.5218    1.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3906   -0.4001    2.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5639    0.9699    2.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9173    1.1980    2.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2641    1.7416    0.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1116   -1.4395    2.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8129   -1.1271    1.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7771   -2.1556    0.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6791    1.5521    0.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5456   -0.8656   -0.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1384    2.1884   -1.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7625    0.6102   -1.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0153    1.4395   -1.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4728    1.1924   -3.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3180   -1.3371   -0.9108 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  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  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
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
  8  2  1  0
 22 11  1  0
 12  2  1  0
 22 15  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  7 30  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  0
 10 34  1  0
 11 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 14 40  1  0
 16 41  1  0
 16 42  1  0
 16 43  1  0
 17 44  1  0
 18 45  1  0
 19 46  1  0
 19 47  1  0
 20 48  1  0
 21 49  1  0
 22 50  1  0
M  END

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0       6.595  -6.083   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.267  -4.697   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.259  -5.874   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.775  -5.603   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.299  -4.155   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.306  -2.978   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.829  -1.529   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.345  -1.258   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.338  -2.436   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.854  -2.164   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.846  -3.342   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      16.362  -3.071   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      14.323  -4.790   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.807  -5.061   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.814  -3.884   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.291  -5.332   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.790  -3.249   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.574  -2.304   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       6.624  -0.764   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       5.299  -3.168   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.727  -4.647   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.782  -5.863   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   17   21                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   15                                                  
CONECT    6    5    7   17                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   15                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14    5    9   16                                             
CONECT   16   15                                                            
CONECT   17    6    2   18                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20    2   22                                                  
CONECT   22   21                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   50    0
END

COMPND    HMDB0247823
HETATM    1  C1  UNL     1       2.298  -1.492   1.173  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.083  -0.107   0.549  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.041   0.824   1.183  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.558   1.923   0.319  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.997   1.366  -0.969  1.00  0.00           C  
HETATM    6  O1  UNL     1       5.087   1.651  -1.497  1.00  0.00           O  
HETATM    7  C6  UNL     1       3.096   0.438  -1.643  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.201  -0.248  -0.915  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.296  -1.181  -1.603  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.047  -1.521  -0.892  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.203  -0.948   0.426  1.00  0.00           C  
HETATM   12  C11 UNL     1       0.619   0.297   0.767  1.00  0.00           C  
HETATM   13  C12 UNL     1       0.275   1.463  -0.095  1.00  0.00           C  
HETATM   14  C13 UNL     1      -1.094   1.403  -0.689  1.00  0.00           C  
HETATM   15  C14 UNL     1      -2.104   0.686   0.140  1.00  0.00           C  
HETATM   16  C15 UNL     1      -2.587   1.688   1.202  1.00  0.00           C  
HETATM   17  C16 UNL     1      -3.319   0.343  -0.687  1.00  0.00           C  
HETATM   18  O2  UNL     1      -3.064   0.192  -2.024  1.00  0.00           O  
HETATM   19  C17 UNL     1      -3.848  -0.874  -0.001  1.00  0.00           C  
HETATM   20  C18 UNL     1      -2.629  -1.654   0.506  1.00  0.00           C  
HETATM   21  O3  UNL     1      -2.267  -2.654  -0.349  1.00  0.00           O  
HETATM   22  C19 UNL     1      -1.628  -0.592   0.758  1.00  0.00           C  
HETATM   23  H1  UNL     1       3.421  -1.577   1.269  1.00  0.00           H  
HETATM   24  H2  UNL     1       1.896  -1.515   2.187  1.00  0.00           H  
HETATM   25  H3  UNL     1       1.994  -2.301   0.512  1.00  0.00           H  
HETATM   26  H4  UNL     1       2.601   1.268   2.101  1.00  0.00           H  
HETATM   27  H5  UNL     1       3.935   0.245   1.544  1.00  0.00           H  
HETATM   28  H6  UNL     1       2.864   2.780   0.213  1.00  0.00           H  
HETATM   29  H7  UNL     1       4.472   2.343   0.824  1.00  0.00           H  
HETATM   30  H8  UNL     1       3.117   0.275  -2.712  1.00  0.00           H  
HETATM   31  H9  UNL     1       1.098  -0.732  -2.623  1.00  0.00           H  
HETATM   32  H10 UNL     1       1.929  -2.087  -1.853  1.00  0.00           H  
HETATM   33  H11 UNL     1      -0.813  -1.324  -1.601  1.00  0.00           H  
HETATM   34  H12 UNL     1       0.020  -2.652  -0.805  1.00  0.00           H  
HETATM   35  H13 UNL     1       0.108  -1.691   1.223  1.00  0.00           H  
HETATM   36  H14 UNL     1       0.456   0.476   1.850  1.00  0.00           H  
HETATM   37  H15 UNL     1       1.000   1.544  -0.958  1.00  0.00           H  
HETATM   38  H16 UNL     1       0.375   2.383   0.534  1.00  0.00           H  
HETATM   39  H17 UNL     1      -1.060   1.054  -1.758  1.00  0.00           H  
HETATM   40  H18 UNL     1      -1.451   2.473  -0.783  1.00  0.00           H  
HETATM   41  H19 UNL     1      -2.897   1.137   2.104  1.00  0.00           H  
HETATM   42  H20 UNL     1      -1.761   2.380   1.461  1.00  0.00           H  
HETATM   43  H21 UNL     1      -3.461   2.250   0.801  1.00  0.00           H  
HETATM   44  H22 UNL     1      -4.104   1.149  -0.598  1.00  0.00           H  
HETATM   45  H23 UNL     1      -3.053  -0.781  -2.275  1.00  0.00           H  
HETATM   46  H24 UNL     1      -4.463  -1.499  -0.673  1.00  0.00           H  
HETATM   47  H25 UNL     1      -4.440  -0.539   0.873  1.00  0.00           H  
HETATM   48  H26 UNL     1      -2.984  -2.155   1.456  1.00  0.00           H  
HETATM   49  H27 UNL     1      -2.033  -3.494   0.150  1.00  0.00           H  
HETATM   50  H28 UNL     1      -1.622  -0.413   1.879  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3    8   12
CONECT    3    4   26   27
CONECT    4    5   28   29
CONECT    5    6    6    7
CONECT    7    8    8   30
CONECT    8    9
CONECT    9   10   31   32
CONECT   10   11   33   34
CONECT   11   12   22   35
CONECT   12   13   36
CONECT   13   14   37   38
CONECT   14   15   39   40
CONECT   15   16   17   22
CONECT   16   41   42   43
CONECT   17   18   19   44
CONECT   18   45
CONECT   19   20   46   47
CONECT   20   21   22   48
CONECT   21   49
CONECT   22   50
END

HMDB0244673
     RDKit          3D
15-Hydroxytestosterone
 50 53  0  0  0  0  0  0  0  0999 V2000
    2.8600   -0.0818    1.5411 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8287    0.0090    0.4003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7506    1.4508    0.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1972    1.9621   -0.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0105    1.0554   -0.8960 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1543    1.3927   -1.2210 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4770   -0.2246   -1.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4421   -0.7203   -0.7308 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7897   -2.0239   -1.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3607   -1.6078   -1.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3190   -1.2428   -0.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5594   -0.6443    0.8734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1288    0.1855    1.9106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3849    0.8462    1.4764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3423   -0.0913    0.7842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7556   -1.2543    1.6349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4890    0.6641    0.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6649   -0.0993    0.1955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0814    1.1002   -1.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6415    0.5853   -1.3592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5709    0.2990   -2.7264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6076   -0.5725   -0.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8729   -0.2530    1.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5617   -0.9754    2.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8138    0.7814    2.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2337    2.1052    0.7373 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3435    1.6511   -0.9741 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6726    2.0955    0.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    2.9572   -0.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9179   -0.7505   -2.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2644   -2.4677   -2.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7717   -2.7089   -0.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4131   -0.7792   -2.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1973   -2.4256   -1.9470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6554   -2.2629    0.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9825   -1.5218    1.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3906   -0.4001    2.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5639    0.9699    2.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9173    1.1980    2.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2641    1.7416    0.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1116   -1.4395    2.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8129   -1.1271    1.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7771   -2.1556    0.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6791    1.5521    0.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5456   -0.8656   -0.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1384    2.1884   -1.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7625    0.6102   -1.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0153    1.4395   -1.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4728    1.1924   -3.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3180   -1.3371   -0.9108 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  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  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
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
  8  2  1  0
 22 11  1  0
 12  2  1  0
 22 15  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  7 30  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  0
 10 34  1  0
 11 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 14 40  1  0
 16 41  1  0
 16 42  1  0
 16 43  1  0
 17 44  1  0
 18 45  1  0
 19 46  1  0
 19 47  1  0
 20 48  1  0
 21 49  1  0
 22 50  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₉H₂₈O₃

Average Molecular Weight

304.43

Monoisotopic Molecular Weight

304.203844762

IUPAC Name

12,14-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one

Traditional Name

12,14-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one

CAS Registry Number

Not Available

SMILES

CC12CCC3C(CCC4=CC(=O)CCC34C)C1C(O)CC2O

InChI Identifier

InChI=1S/C19H28O3/c1-18-7-5-12(20)9-11(18)3-4-13-14(18)6-8-19(2)16(22)10-15(21)17(13)19/h9,13-17,21-22H,3-8,10H2,1-2H3

InChI Key

KYGUQDTWUBBBSD-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-oxo-delta-4-steroid
3-oxosteroid
17-hydroxysteroid
Oxosteroid
15-hydroxysteroid
Hydroxysteroid
Delta-4-steroid
Cyclohexenone
Cyclic alcohol
Cyclic ketone
Secondary alcohol
Ketone
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

a hormone (CPD-11588 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (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	1.87	ALOGPS
logP	1.98	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	14.41	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	85.98 m³·mol⁻¹	ChemAxon
Polarizability	34.83 Å³	ChemAxon
Number of Rings	4	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]-	206.791	30932474
DeepCCS	[M+Na]+	182.356	30932474
AllCCS	[M+H]+	177.8	32859911
AllCCS	[M+H-H2O]+	174.8	32859911
AllCCS	[M+NH4]+	180.6	32859911
AllCCS	[M+Na]+	181.4	32859911
AllCCS	[M-H]-	180.5	32859911
AllCCS	[M+Na-2H]-	180.6	32859911
AllCCS	[M+HCOO]-	180.8	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
15-Hydroxytestosterone,1TMS,isomer #3	CC12CC=C(O[Si](C)(C)C)C=C1CCC1C2CCC2(C)C(O)CC(O)C12	2814.2	Semi standard non polar	33892256
15-Hydroxytestosterone,1TMS,isomer #3	CC12CC=C(O[Si](C)(C)C)C=C1CCC1C2CCC2(C)C(O)CC(O)C12	2782.8	Standard non polar	33892256
15-Hydroxytestosterone,1TMS,isomer #3	CC12CC=C(O[Si](C)(C)C)C=C1CCC1C2CCC2(C)C(O)CC(O)C12	3209.9	Standard polar	33892256
15-Hydroxytestosterone,2TMS,isomer #1	CC12CCC(=O)C=C1CCC1C2CCC2(C)C(O[Si](C)(C)C)CC(O[Si](C)(C)C)C12	2933.2	Semi standard non polar	33892256
15-Hydroxytestosterone,2TMS,isomer #1	CC12CCC(=O)C=C1CCC1C2CCC2(C)C(O[Si](C)(C)C)CC(O[Si](C)(C)C)C12	2798.8	Standard non polar	33892256
15-Hydroxytestosterone,2TMS,isomer #1	CC12CCC(=O)C=C1CCC1C2CCC2(C)C(O[Si](C)(C)C)CC(O[Si](C)(C)C)C12	3084.2	Standard polar	33892256
15-Hydroxytestosterone,2TMS,isomer #2	CC12CC=C(O[Si](C)(C)C)C=C1CCC1C2CCC2(C)C(O)CC(O[Si](C)(C)C)C12	2836.7	Semi standard non polar	33892256
15-Hydroxytestosterone,2TMS,isomer #2	CC12CC=C(O[Si](C)(C)C)C=C1CCC1C2CCC2(C)C(O)CC(O[Si](C)(C)C)C12	2834.9	Standard non polar	33892256
15-Hydroxytestosterone,2TMS,isomer #2	CC12CC=C(O[Si](C)(C)C)C=C1CCC1C2CCC2(C)C(O)CC(O[Si](C)(C)C)C12	3200.4	Standard polar	33892256
15-Hydroxytestosterone,2TMS,isomer #3	CC12CC=C(O[Si](C)(C)C)C=C1CCC1C2CCC2(C)C(O[Si](C)(C)C)CC(O)C12	2875.2	Semi standard non polar	33892256
15-Hydroxytestosterone,2TMS,isomer #3	CC12CC=C(O[Si](C)(C)C)C=C1CCC1C2CCC2(C)C(O[Si](C)(C)C)CC(O)C12	2863.0	Standard non polar	33892256
15-Hydroxytestosterone,2TMS,isomer #3	CC12CC=C(O[Si](C)(C)C)C=C1CCC1C2CCC2(C)C(O[Si](C)(C)C)CC(O)C12	3152.0	Standard polar	33892256
15-Hydroxytestosterone,3TMS,isomer #1	CC12CC=C(O[Si](C)(C)C)C=C1CCC1C2CCC2(C)C(O[Si](C)(C)C)CC(O[Si](C)(C)C)C12	2800.9	Semi standard non polar	33892256
15-Hydroxytestosterone,3TMS,isomer #1	CC12CC=C(O[Si](C)(C)C)C=C1CCC1C2CCC2(C)C(O[Si](C)(C)C)CC(O[Si](C)(C)C)C12	2832.8	Standard non polar	33892256
15-Hydroxytestosterone,3TMS,isomer #1	CC12CC=C(O[Si](C)(C)C)C=C1CCC1C2CCC2(C)C(O[Si](C)(C)C)CC(O[Si](C)(C)C)C12	3084.8	Standard polar	33892256
15-Hydroxytestosterone,1TBDMS,isomer #3	CC12CC=C(O[Si](C)(C)C(C)(C)C)C=C1CCC1C2CCC2(C)C(O)CC(O)C12	3082.9	Semi standard non polar	33892256
15-Hydroxytestosterone,1TBDMS,isomer #3	CC12CC=C(O[Si](C)(C)C(C)(C)C)C=C1CCC1C2CCC2(C)C(O)CC(O)C12	3027.5	Standard non polar	33892256
15-Hydroxytestosterone,1TBDMS,isomer #3	CC12CC=C(O[Si](C)(C)C(C)(C)C)C=C1CCC1C2CCC2(C)C(O)CC(O)C12	3378.2	Standard polar	33892256
15-Hydroxytestosterone,2TBDMS,isomer #1	CC12CCC(=O)C=C1CCC1C2CCC2(C)C(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)C12	3425.9	Semi standard non polar	33892256
15-Hydroxytestosterone,2TBDMS,isomer #1	CC12CCC(=O)C=C1CCC1C2CCC2(C)C(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)C12	3377.7	Standard non polar	33892256
15-Hydroxytestosterone,2TBDMS,isomer #1	CC12CCC(=O)C=C1CCC1C2CCC2(C)C(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)C12	3338.7	Standard polar	33892256
15-Hydroxytestosterone,2TBDMS,isomer #2	CC12CC=C(O[Si](C)(C)C(C)(C)C)C=C1CCC1C2CCC2(C)C(O)CC(O[Si](C)(C)C(C)(C)C)C12	3334.2	Semi standard non polar	33892256
15-Hydroxytestosterone,2TBDMS,isomer #2	CC12CC=C(O[Si](C)(C)C(C)(C)C)C=C1CCC1C2CCC2(C)C(O)CC(O[Si](C)(C)C(C)(C)C)C12	3337.4	Standard non polar	33892256
15-Hydroxytestosterone,2TBDMS,isomer #2	CC12CC=C(O[Si](C)(C)C(C)(C)C)C=C1CCC1C2CCC2(C)C(O)CC(O[Si](C)(C)C(C)(C)C)C12	3446.8	Standard polar	33892256
15-Hydroxytestosterone,3TBDMS,isomer #1	CC12CC=C(O[Si](C)(C)C(C)(C)C)C=C1CCC1C2CCC2(C)C(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)C12	3496.3	Semi standard non polar	33892256
15-Hydroxytestosterone,3TBDMS,isomer #1	CC12CC=C(O[Si](C)(C)C(C)(C)C)C=C1CCC1C2CCC2(C)C(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)C12	3535.2	Standard non polar	33892256
15-Hydroxytestosterone,3TBDMS,isomer #1	CC12CC=C(O[Si](C)(C)C(C)(C)C)C=C1CCC1C2CCC2(C)C(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)C12	3379.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 15-Hydroxytestosterone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0c2i-0290000000-fd7e1261d6cc89e50300	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 15-Hydroxytestosterone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 15-Hydroxytestosterone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 15-Hydroxytestosterone GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 15-Hydroxytestosterone GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 15-Hydroxytestosterone GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 15-Hydroxytestosterone GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 15-Hydroxytestosterone GC-MS (TBDMS_2_3) - 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 - 15-Hydroxytestosterone 10V, Positive-QTOF	splash10-0a4i-0039000000-2a7cf3f44ed7277675de	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 15-Hydroxytestosterone 20V, Positive-QTOF	splash10-0bvr-0492000000-19329a16cb5317464e4b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 15-Hydroxytestosterone 40V, Positive-QTOF	splash10-08gu-3910000000-ca6050930d5620198e8a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 15-Hydroxytestosterone 10V, Negative-QTOF	splash10-0udi-0009000000-93986d59045cc7fce551	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 15-Hydroxytestosterone 20V, Negative-QTOF	splash10-0udi-0029000000-efb30b76518f83aab714	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 15-Hydroxytestosterone 40V, Negative-QTOF	splash10-0udi-0296000000-2c35665afe4a63cd9852	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3496462

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 15-Hydroxytestosterone (HMDB0244673)

MOL for HMDB0244673 (15-Hydroxytestosterone)

3D MOL for HMDB0244673 (15-Hydroxytestosterone)

3D SDF for HMDB0244673 (15-Hydroxytestosterone)

3D-SDF for HMDB0244673 (15-Hydroxytestosterone)

PDB for HMDB0244673 (15-Hydroxytestosterone)

3D PDB for HMDB0244673 (15-Hydroxytestosterone)

SMILES for HMDB0244673 (15-Hydroxytestosterone)

INCHI for HMDB0244673 (15-Hydroxytestosterone)

Structure for HMDB0244673 (15-Hydroxytestosterone)

3D Structure for HMDB0244673 (15-Hydroxytestosterone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra