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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2008-08-07 11:18:47 UTC

Update Date

2022-03-07 02:49:33 UTC

HMDB ID

HMDB0006771

Secondary Accession Numbers

HMDB06771

Metabolite Identification

Common Name

7a-Hydroxyandrost-4-ene-3,17-dione

Description

7a-Hydroxyandrost-4-ene-3,17-dione 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. Thus, 7a-hydroxyandrost-4-ene-3,17-dione is considered to be a steroid. Based on a literature review a significant number of articles have been published on 7a-Hydroxyandrost-4-ene-3,17-dione.

Structure

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

  Mrv0541 02231220512D          

 25 28  0  0  1  0            999 V2000
   14.3530   -7.0175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3073   -8.1407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7368   -8.1109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8501   -6.9130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1181   -5.6286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8776   -7.5804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3624   -6.9130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5206   -7.7380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6639   -6.5005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2350   -7.3255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3785   -6.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2350   -8.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6639   -8.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9495   -8.5630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5206   -8.5630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0929   -7.3255    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.6639   -7.3255    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3785   -8.5630    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.8776   -6.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3785   -7.7380    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.9495   -7.7380    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.0929   -6.5005    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8061   -8.9755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0929   -8.9755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1325   -5.4609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 21  4  1  1  0  0  0
 22  5  1  1  0  0  0
 16  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
 17  9  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 15  1  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 14 21  1  0  0  0  0
 15 23  2  0  0  0  0
 20 16  1  0  0  0  0
 16 22  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 24  1  6  0  0  0
 18 20  1  0  0  0  0
 19 25  2  0  0  0  0
 19 22  1  0  0  0  0
 17  3  1  6  0  0  0
 16  2  1  6  0  0  0
 20  1  1  1  0  0  0
M  END

HMDB0006771
     RDKit          3D
7a-Hydroxyandrost-4-ene-3,17-dione
 48 51  0  0  0  0  0  0  0  0999 V2000
   -2.3131   -1.8127    0.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4053   -0.4494   -0.5589 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6414   -0.3618   -1.8308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2336   -0.8397   -1.5437 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4100    0.0330   -0.5365 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4235    0.3855    0.6683 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8423    0.6501    0.3587 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8040    0.5560    1.4894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1407    0.5072    0.7273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7931    0.0151   -0.6293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5142    0.0028   -1.5939 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1855    1.6366    1.2702 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2540    2.6647    0.3411 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6082    1.3252    1.7402 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3748    0.6694    0.6333 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5748    1.1524    0.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3281    0.5218   -0.7866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5638    0.5335   -0.7668 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4770   -0.0912   -1.8359 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5721   -1.0550   -1.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7403   -0.4983   -0.0328 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5383   -1.6390    0.9493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6157   -1.8720    0.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0343   -2.5607   -0.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3462   -2.0971    0.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5584    0.6988   -2.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367   -1.0112   -2.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3121   -0.6662   -2.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1904   -1.9218   -1.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6567    1.0083   -1.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3625   -0.3800    1.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0278    1.5957   -0.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6814   -0.4241    2.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7770    1.3941    2.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8102   -0.2486    1.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5697    1.5178    0.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3754    1.9522    2.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5017    3.2994    0.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5225    0.7063    2.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0492    2.2957    2.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9787    2.0071    0.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9247    0.7204   -2.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0925   -0.6410   -2.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9476   -1.6496   -1.8485 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2553   -1.8389   -0.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4416   -1.1962    1.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4645   -2.2849    0.9949 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7261   -2.3094    0.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
  6 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  1
  7  2  1  0
 21 15  1  0
 10  2  1  0
 21  5  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
  5 30  1  6
  6 31  1  1
  7 32  1  6
  8 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 12 37  1  1
 13 38  1  0
 14 39  1  0
 14 40  1  0
 16 41  1  0
 19 42  1  0
 19 43  1  0
 20 44  1  0
 20 45  1  0
 22 46  1  0
 22 47  1  0
 22 48  1  0
M  END

  Mrv0541 02231220512D          

 25 28  0  0  1  0            999 V2000
   14.3530   -7.0175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3073   -8.1407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7368   -8.1109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8501   -6.9130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1181   -5.6286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8776   -7.5804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3624   -6.9130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5206   -7.7380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6639   -6.5005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2350   -7.3255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3785   -6.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2350   -8.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6639   -8.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9495   -8.5630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5206   -8.5630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0929   -7.3255    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.6639   -7.3255    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3785   -8.5630    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.8776   -6.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3785   -7.7380    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.9495   -7.7380    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.0929   -6.5005    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8061   -8.9755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0929   -8.9755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1325   -5.4609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 21  4  1  1  0  0  0
 22  5  1  1  0  0  0
 16  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
 17  9  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 15  1  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 14 21  1  0  0  0  0
 15 23  2  0  0  0  0
 20 16  1  0  0  0  0
 16 22  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 24  1  6  0  0  0
 18 20  1  0  0  0  0
 19 25  2  0  0  0  0
 19 22  1  0  0  0  0
 17  3  1  6  0  0  0
 16  2  1  6  0  0  0
 20  1  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0006771

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@H](O)CC2=CC(=O)CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C19H26O3/c1-18-7-5-12(20)9-11(18)10-15(21)17-13-3-4-16(22)19(13,2)8-6-14(17)18/h9,13-15,17,21H,3-8,10H2,1-2H3/t13-,14-,15+,17-,18-,19-/m0/s1

> <INCHI_KEY>
LFWLQMQUJQUZBD-TYHLISGHSA-N

> <FORMULA>
C19H26O3

> <MOLECULAR_WEIGHT>
302.4079

> <EXACT_MASS>
302.188194698

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
33.97292680829696

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,9R,10R,11S,15S)-9-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-ene-5,14-dione

> <ALOGPS_LOGP>
2.03

> <JCHEM_LOGP>
2.620186206333334

> <ALOGPS_LOGS>
-3.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.928730373737626

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.135132520441186

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6105861768735493

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
85.19999999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.27e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7α-hydroxyandrostenedione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0006771
     RDKit          3D
7a-Hydroxyandrost-4-ene-3,17-dione
 48 51  0  0  0  0  0  0  0  0999 V2000
   -2.3131   -1.8127    0.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4053   -0.4494   -0.5589 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6414   -0.3618   -1.8308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2336   -0.8397   -1.5437 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4100    0.0330   -0.5365 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4235    0.3855    0.6683 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8423    0.6501    0.3587 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8040    0.5560    1.4894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1407    0.5072    0.7273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7931    0.0151   -0.6293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5142    0.0028   -1.5939 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1855    1.6366    1.2702 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2540    2.6647    0.3411 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6082    1.3252    1.7402 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3748    0.6694    0.6333 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5748    1.1524    0.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3281    0.5218   -0.7866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5638    0.5335   -0.7668 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4770   -0.0912   -1.8359 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5721   -1.0550   -1.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7403   -0.4983   -0.0328 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5383   -1.6390    0.9493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6157   -1.8720    0.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0343   -2.5607   -0.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3462   -2.0971    0.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5584    0.6988   -2.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367   -1.0112   -2.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3121   -0.6662   -2.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1904   -1.9218   -1.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6567    1.0083   -1.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3625   -0.3800    1.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0278    1.5957   -0.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6814   -0.4241    2.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7770    1.3941    2.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8102   -0.2486    1.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5697    1.5178    0.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3754    1.9522    2.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5017    3.2994    0.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5225    0.7063    2.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0492    2.2957    2.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9787    2.0071    0.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9247    0.7204   -2.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0925   -0.6410   -2.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9476   -1.6496   -1.8485 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2553   -1.8389   -0.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4416   -1.1962    1.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4645   -2.2849    0.9949 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7261   -2.3094    0.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
  6 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  1
  7  2  1  0
 21 15  1  0
 10  2  1  0
 21  5  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
  5 30  1  6
  6 31  1  1
  7 32  1  6
  8 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 12 37  1  1
 13 38  1  0
 14 39  1  0
 14 40  1  0
 16 41  1  0
 19 42  1  0
 19 43  1  0
 20 44  1  0
 20 45  1  0
 22 46  1  0
 22 47  1  0
 22 48  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  H   UNK     0      26.792 -13.099   0.000  0.00  0.00           H+0
HETATM    2  H   UNK     0      28.574 -15.196   0.000  0.00  0.00           H+0
HETATM    3  H   UNK     0      25.642 -15.140   0.000  0.00  0.00           H+0
HETATM    4  C   UNK     0      23.987 -12.904   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      28.220 -10.507   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      29.638 -14.150   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      30.543 -12.904   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      21.505 -14.444   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      25.506 -12.134   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      22.839 -13.674   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      26.840 -11.364   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      22.839 -16.754   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      25.506 -16.754   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      24.172 -15.984   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      21.505 -15.984   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      28.173 -13.674   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      25.506 -13.674   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      26.840 -15.984   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      29.638 -11.658   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      26.840 -14.444   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      24.172 -14.444   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      28.173 -12.134   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      20.171 -16.754   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      28.173 -16.754   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      30.114 -10.194   0.000  0.00  0.00           O+0
CONECT    1   20                                                            
CONECT    2   16                                                            
CONECT    3   17                                                            
CONECT    4   21                                                            
CONECT    5   22                                                            
CONECT    6   16    7                                                       
CONECT    7    6   19                                                       
CONECT    8   10   15                                                       
CONECT    9   11   17                                                       
CONECT   10    8   21                                                       
CONECT   11    9   22                                                       
CONECT   12   15   14                                                       
CONECT   13   14   18                                                       
CONECT   14   12   13   21                                                  
CONECT   15    8   12   23                                                  
CONECT   16    6   20   22    2                                             
CONECT   17    9   20   21    3                                             
CONECT   18   13   24   20                                                  
CONECT   19    7   25   22                                                  
CONECT   20   16   17   18    1                                             
CONECT   21    4   10   14   17                                             
CONECT   22    5   11   16   19                                             
CONECT   23   15                                                            
CONECT   24   18                                                            
CONECT   25   19                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   56    0
END

COMPND    HMDB0006771
HETATM    1  C1  UNL     1      -2.313  -1.813   0.085  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.405  -0.449  -0.559  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.641  -0.362  -1.831  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.234  -0.840  -1.544  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.410   0.033  -0.537  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.423   0.386   0.668  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.842   0.650   0.359  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.804   0.556   1.489  1.00  0.00           C  
HETATM    9  C9  UNL     1      -4.141   0.507   0.727  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.793   0.015  -0.629  1.00  0.00           C  
HETATM   11  O1  UNL     1      -4.514   0.003  -1.594  1.00  0.00           O  
HETATM   12  C11 UNL     1       0.186   1.637   1.270  1.00  0.00           C  
HETATM   13  O2  UNL     1       0.254   2.665   0.341  1.00  0.00           O  
HETATM   14  C12 UNL     1       1.608   1.325   1.740  1.00  0.00           C  
HETATM   15  C13 UNL     1       2.375   0.669   0.633  1.00  0.00           C  
HETATM   16  C14 UNL     1       3.575   1.152   0.293  1.00  0.00           C  
HETATM   17  C15 UNL     1       4.328   0.522  -0.787  1.00  0.00           C  
HETATM   18  O3  UNL     1       5.564   0.534  -0.767  1.00  0.00           O  
HETATM   19  C16 UNL     1       3.477  -0.091  -1.836  1.00  0.00           C  
HETATM   20  C17 UNL     1       2.572  -1.055  -1.146  1.00  0.00           C  
HETATM   21  C18 UNL     1       1.740  -0.498  -0.033  1.00  0.00           C  
HETATM   22  C19 UNL     1       1.538  -1.639   0.949  1.00  0.00           C  
HETATM   23  H1  UNL     1      -1.616  -1.872   0.920  1.00  0.00           H  
HETATM   24  H2  UNL     1      -2.034  -2.561  -0.710  1.00  0.00           H  
HETATM   25  H3  UNL     1      -3.346  -2.097   0.398  1.00  0.00           H  
HETATM   26  H4  UNL     1      -1.558   0.699  -2.134  1.00  0.00           H  
HETATM   27  H5  UNL     1      -2.037  -1.011  -2.636  1.00  0.00           H  
HETATM   28  H6  UNL     1       0.312  -0.666  -2.521  1.00  0.00           H  
HETATM   29  H7  UNL     1      -0.190  -1.922  -1.284  1.00  0.00           H  
HETATM   30  H8  UNL     1       0.657   1.008  -1.039  1.00  0.00           H  
HETATM   31  H9  UNL     1      -0.362  -0.380   1.477  1.00  0.00           H  
HETATM   32  H10 UNL     1      -2.028   1.596  -0.190  1.00  0.00           H  
HETATM   33  H11 UNL     1      -2.681  -0.424   2.023  1.00  0.00           H  
HETATM   34  H12 UNL     1      -2.777   1.394   2.200  1.00  0.00           H  
HETATM   35  H13 UNL     1      -4.810  -0.249   1.190  1.00  0.00           H  
HETATM   36  H14 UNL     1      -4.570   1.518   0.729  1.00  0.00           H  
HETATM   37  H15 UNL     1      -0.375   1.952   2.172  1.00  0.00           H  
HETATM   38  H16 UNL     1      -0.502   3.299   0.419  1.00  0.00           H  
HETATM   39  H17 UNL     1       1.522   0.706   2.643  1.00  0.00           H  
HETATM   40  H18 UNL     1       2.049   2.296   2.032  1.00  0.00           H  
HETATM   41  H19 UNL     1       3.979   2.007   0.824  1.00  0.00           H  
HETATM   42  H20 UNL     1       2.925   0.720  -2.360  1.00  0.00           H  
HETATM   43  H21 UNL     1       4.093  -0.641  -2.547  1.00  0.00           H  
HETATM   44  H22 UNL     1       1.948  -1.650  -1.849  1.00  0.00           H  
HETATM   45  H23 UNL     1       3.255  -1.839  -0.689  1.00  0.00           H  
HETATM   46  H24 UNL     1       1.442  -1.196   1.959  1.00  0.00           H  
HETATM   47  H25 UNL     1       2.465  -2.285   0.995  1.00  0.00           H  
HETATM   48  H26 UNL     1       0.726  -2.309   0.684  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3    7   10
CONECT    3    4   26   27
CONECT    4    5   28   29
CONECT    5    6   21   30
CONECT    6    7   12   31
CONECT    7    8   32
CONECT    8    9   33   34
CONECT    9   10   35   36
CONECT   10   11   11
CONECT   12   13   14   37
CONECT   13   38
CONECT   14   15   39   40
CONECT   15   16   16   21
CONECT   16   17   41
CONECT   17   18   18   19
CONECT   19   20   42   43
CONECT   20   21   44   45
CONECT   21   22
CONECT   22   46   47   48
END

HMDB0006771
     RDKit          3D
7a-Hydroxyandrost-4-ene-3,17-dione
 48 51  0  0  0  0  0  0  0  0999 V2000
   -2.3131   -1.8127    0.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4053   -0.4494   -0.5589 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6414   -0.3618   -1.8308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2336   -0.8397   -1.5437 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4100    0.0330   -0.5365 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4235    0.3855    0.6683 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8423    0.6501    0.3587 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8040    0.5560    1.4894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1407    0.5072    0.7273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7931    0.0151   -0.6293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5142    0.0028   -1.5939 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1855    1.6366    1.2702 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2540    2.6647    0.3411 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6082    1.3252    1.7402 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3748    0.6694    0.6333 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5748    1.1524    0.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3281    0.5218   -0.7866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5638    0.5335   -0.7668 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4770   -0.0912   -1.8359 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5721   -1.0550   -1.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7403   -0.4983   -0.0328 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5383   -1.6390    0.9493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6157   -1.8720    0.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0343   -2.5607   -0.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3462   -2.0971    0.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5584    0.6988   -2.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367   -1.0112   -2.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3121   -0.6662   -2.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1904   -1.9218   -1.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6567    1.0083   -1.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3625   -0.3800    1.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0278    1.5957   -0.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6814   -0.4241    2.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7770    1.3941    2.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8102   -0.2486    1.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5697    1.5178    0.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3754    1.9522    2.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5017    3.2994    0.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5225    0.7063    2.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0492    2.2957    2.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9787    2.0071    0.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9247    0.7204   -2.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0925   -0.6410   -2.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9476   -1.6496   -1.8485 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2553   -1.8389   -0.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4416   -1.1962    1.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4645   -2.2849    0.9949 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7261   -2.3094    0.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
  6 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  1
  7  2  1  0
 21 15  1  0
 10  2  1  0
 21  5  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
  5 30  1  6
  6 31  1  1
  7 32  1  6
  8 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 12 37  1  1
 13 38  1  0
 14 39  1  0
 14 40  1  0
 16 41  1  0
 19 42  1  0
 19 43  1  0
 20 44  1  0
 20 45  1  0
 22 46  1  0
 22 47  1  0
 22 48  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
7alpha-Hydroxyandrostenedione	ChEBI
7a-Hydroxyandrostenedione	Generator
7Α-hydroxyandrostenedione	Generator
7-Hydroxy-4-androstene-3,17-dione	MeSH
7 alpha-Hydroxy-4-androstene-3,17-dione	MeSH
7alpha-Hydroxyandrost-4-ene-3,17-dione	HMDB
7a-Hydroxyandrost-4-ene-3,17-dione	Generator
7Α-hydroxyandrost-4-ene-3,17-dione	Generator

Chemical Formula

C₁₉H₂₆O₃

Average Molecular Weight

302.4079

Monoisotopic Molecular Weight

302.188194698

IUPAC Name

(1S,2R,9R,10R,11S,15S)-9-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-ene-5,14-dione

Traditional Name

7α-hydroxyandrostenedione

CAS Registry Number

62-84-0

SMILES

[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@H](O)CC2=CC(=O)CC[C@]12C

InChI Identifier

InChI=1S/C19H26O3/c1-18-7-5-12(20)9-11(18)10-15(21)17-13-3-4-16(22)19(13,2)8-6-14(17)18/h9,13-15,17,21H,3-8,10H2,1-2H3/t13-,14-,15+,17-,18-,19-/m0/s1

InChI Key

LFWLQMQUJQUZBD-TYHLISGHSA-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
7-hydroxysteroid
Oxosteroid
17-oxosteroid
Hydroxysteroid
Delta-4-steroid
Cyclohexenone
Cyclic alcohol
Cyclic ketone
Secondary alcohol
Ketone
Organic oxygen compound
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Alcohol
Organic oxide
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

3-oxo steroid (CHEBI:27768 )
7alpha-hydroxy steroid (CHEBI:27768 )
17-oxo steroid (CHEBI:27768 )
androstanoid (CHEBI:27768 )
C19 steroids (androgens) and derivatives (C05296 )
C19 steroids (androgens) and derivatives (LMST02020071 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0006771)

Tissue

Nervous tissue

Hepatic tissue (HMDB: HMDB0006771)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0006771)

Source

Endogenous

Endogenous (HMDB: HMDB0006771)

Animal

Animal (HMDB: HMDB0006771)

Exogenous

Food

Food (HMDB: HMDB0006771)

Animal origin

Poultry

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Exogenous (HMDB: HMDB0006771)

Process

Role

Biological role

Membrane stabilizer (HMDB: HMDB0006771)

Molecular messenger

Signaling molecule (HMDB: HMDB0006771)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0006771)

Physical Properties

State

Solid

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
Water Solubility	0.083 g/L	ALOGPS
logP	2.03	ALOGPS
logP	2.62	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	17.14	ChemAxon
pKa (Strongest Basic)	-0.61	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	54.37 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	85.2 m³·mol⁻¹	ChemAxon
Polarizability	33.97 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
DarkChem	[M+H]+	172.49	31661259
DarkChem	[M-H]-	169.746	31661259
DeepCCS	[M-2H]-	206.879	30932474
DeepCCS	[M+Na]+	181.753	30932474
AllCCS	[M+H]+	176.0	32859911
AllCCS	[M+H-H2O]+	172.9	32859911
AllCCS	[M+NH4]+	178.9	32859911
AllCCS	[M+Na]+	179.7	32859911
AllCCS	[M-H]-	180.1	32859911
AllCCS	[M+Na-2H]-	180.1	32859911
AllCCS	[M+HCOO]-	180.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
7a-Hydroxyandrost-4-ene-3,17-dione	[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@H](O)CC2=CC(=O)CC[C@]12C	3215.1	Standard polar	33892256
7a-Hydroxyandrost-4-ene-3,17-dione	[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@H](O)CC2=CC(=O)CC[C@]12C	2694.5	Standard non polar	33892256
7a-Hydroxyandrost-4-ene-3,17-dione	[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@H](O)CC2=CC(=O)CC[C@]12C	2935.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
7a-Hydroxyandrost-4-ene-3,17-dione,1TMS,isomer #1	C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)[C@H](O[Si](C)(C)C)CC1=CC(=O)CC[C@@]13C	2825.8	Semi standard non polar	33892256
7a-Hydroxyandrost-4-ene-3,17-dione,1TMS,isomer #2	C[C@]12CC[C@H]3[C@H]([C@@H]1CC=C2O[Si](C)(C)C)[C@H](O)CC1=CC(=O)CC[C@@]13C	2858.3	Semi standard non polar	33892256
7a-Hydroxyandrost-4-ene-3,17-dione,1TMS,isomer #3	C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)[C@H](O)CC1=CC(O[Si](C)(C)C)=CC[C@@]13C	2775.5	Semi standard non polar	33892256
7a-Hydroxyandrost-4-ene-3,17-dione,2TMS,isomer #1	C[C@]12CC[C@H]3[C@H]([C@@H]1CC=C2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)CC1=CC(=O)CC[C@@]13C	2812.9	Semi standard non polar	33892256
7a-Hydroxyandrost-4-ene-3,17-dione,2TMS,isomer #1	C[C@]12CC[C@H]3[C@H]([C@@H]1CC=C2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)CC1=CC(=O)CC[C@@]13C	2631.8	Standard non polar	33892256
7a-Hydroxyandrost-4-ene-3,17-dione,2TMS,isomer #1	C[C@]12CC[C@H]3[C@H]([C@@H]1CC=C2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)CC1=CC(=O)CC[C@@]13C	3015.7	Standard polar	33892256
7a-Hydroxyandrost-4-ene-3,17-dione,2TMS,isomer #2	C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)[C@H](O[Si](C)(C)C)CC1=CC(O[Si](C)(C)C)=CC[C@@]13C	2733.2	Semi standard non polar	33892256
7a-Hydroxyandrost-4-ene-3,17-dione,2TMS,isomer #2	C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)[C@H](O[Si](C)(C)C)CC1=CC(O[Si](C)(C)C)=CC[C@@]13C	2761.1	Standard non polar	33892256
7a-Hydroxyandrost-4-ene-3,17-dione,2TMS,isomer #2	C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)[C@H](O[Si](C)(C)C)CC1=CC(O[Si](C)(C)C)=CC[C@@]13C	3060.7	Standard polar	33892256
7a-Hydroxyandrost-4-ene-3,17-dione,2TMS,isomer #3	C[C@]12CC[C@H]3[C@H]([C@@H]1CC=C2O[Si](C)(C)C)[C@H](O)CC1=CC(O[Si](C)(C)C)=CC[C@@]13C	2819.0	Semi standard non polar	33892256
7a-Hydroxyandrost-4-ene-3,17-dione,2TMS,isomer #3	C[C@]12CC[C@H]3[C@H]([C@@H]1CC=C2O[Si](C)(C)C)[C@H](O)CC1=CC(O[Si](C)(C)C)=CC[C@@]13C	2718.7	Standard non polar	33892256
7a-Hydroxyandrost-4-ene-3,17-dione,2TMS,isomer #3	C[C@]12CC[C@H]3[C@H]([C@@H]1CC=C2O[Si](C)(C)C)[C@H](O)CC1=CC(O[Si](C)(C)C)=CC[C@@]13C	3039.7	Standard polar	33892256
7a-Hydroxyandrost-4-ene-3,17-dione,3TMS,isomer #1	C[C@]12CC[C@H]3[C@H]([C@@H]1CC=C2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)CC1=CC(O[Si](C)(C)C)=CC[C@@]13C	2708.8	Semi standard non polar	33892256
7a-Hydroxyandrost-4-ene-3,17-dione,3TMS,isomer #1	C[C@]12CC[C@H]3[C@H]([C@@H]1CC=C2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)CC1=CC(O[Si](C)(C)C)=CC[C@@]13C	2794.2	Standard non polar	33892256
7a-Hydroxyandrost-4-ene-3,17-dione,3TMS,isomer #1	C[C@]12CC[C@H]3[C@H]([C@@H]1CC=C2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)CC1=CC(O[Si](C)(C)C)=CC[C@@]13C	3028.0	Standard polar	33892256
7a-Hydroxyandrost-4-ene-3,17-dione,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@]3(C)C(=O)CC[C@H]3[C@@H]21	3071.6	Semi standard non polar	33892256
7a-Hydroxyandrost-4-ene-3,17-dione,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CCC(=O)C=C1C[C@H]3O	3101.1	Semi standard non polar	33892256
7a-Hydroxyandrost-4-ene-3,17-dione,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)C[C@@H](O)[C@H]1[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]12	3027.7	Semi standard non polar	33892256
7a-Hydroxyandrost-4-ene-3,17-dione,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]12	3210.8	Semi standard non polar	33892256
7a-Hydroxyandrost-4-ene-3,17-dione,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]12	3249.2	Standard non polar	33892256
7a-Hydroxyandrost-4-ene-3,17-dione,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]12	3305.8	Standard polar	33892256
7a-Hydroxyandrost-4-ene-3,17-dione,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CCC(=O)C=C1C[C@H]3O[Si](C)(C)C(C)(C)C	3302.1	Semi standard non polar	33892256
7a-Hydroxyandrost-4-ene-3,17-dione,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CCC(=O)C=C1C[C@H]3O[Si](C)(C)C(C)(C)C	2976.3	Standard non polar	33892256
7a-Hydroxyandrost-4-ene-3,17-dione,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CCC(=O)C=C1C[C@H]3O[Si](C)(C)C(C)(C)C	3258.0	Standard polar	33892256
7a-Hydroxyandrost-4-ene-3,17-dione,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)C[C@@H](O)[C@H]1[C@@H]3CC=C(O[Si](C)(C)C(C)(C)C)[C@@]3(C)CC[C@@H]12	3323.9	Semi standard non polar	33892256
7a-Hydroxyandrost-4-ene-3,17-dione,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)C[C@@H](O)[C@H]1[C@@H]3CC=C(O[Si](C)(C)C(C)(C)C)[C@@]3(C)CC[C@@H]12	3035.0	Standard non polar	33892256
7a-Hydroxyandrost-4-ene-3,17-dione,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)C[C@@H](O)[C@H]1[C@@H]3CC=C(O[Si](C)(C)C(C)(C)C)[C@@]3(C)CC[C@@H]12	3288.0	Standard polar	33892256
7a-Hydroxyandrost-4-ene-3,17-dione,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1[C@@H]3CC=C(O[Si](C)(C)C(C)(C)C)[C@@]3(C)CC[C@@H]12	3385.0	Semi standard non polar	33892256
7a-Hydroxyandrost-4-ene-3,17-dione,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1[C@@H]3CC=C(O[Si](C)(C)C(C)(C)C)[C@@]3(C)CC[C@@H]12	3236.1	Standard non polar	33892256
7a-Hydroxyandrost-4-ene-3,17-dione,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1[C@@H]3CC=C(O[Si](C)(C)C(C)(C)C)[C@@]3(C)CC[C@@H]12	3325.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - 7a-Hydroxyandrost-4-ene-3,17-dione GC-EI-TOF (Non-derivatized)	splash10-0006-2920000000-3dc1a78bd61f66e5748f	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 7a-Hydroxyandrost-4-ene-3,17-dione GC-EI-TOF (Non-derivatized)	splash10-0006-2920000000-56f671c34cc21447d6fb	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 7a-Hydroxyandrost-4-ene-3,17-dione GC-EI-TOF (Non-derivatized)	splash10-0006-2920000000-3dc1a78bd61f66e5748f	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 7a-Hydroxyandrost-4-ene-3,17-dione GC-EI-TOF (Non-derivatized)	splash10-0006-2920000000-56f671c34cc21447d6fb	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7a-Hydroxyandrost-4-ene-3,17-dione GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-0690000000-83a0d933cb2391505ada	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7a-Hydroxyandrost-4-ene-3,17-dione GC-MS (1 TMS) - 70eV, Positive	splash10-0592-3649000000-58d664e4a62e077c2601	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7a-Hydroxyandrost-4-ene-3,17-dione GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - 7a-Hydroxyandrost-4-ene-3,17-dione 10V, Positive-QTOF	splash10-0f79-0095000000-824a03d887002e06cf49	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7a-Hydroxyandrost-4-ene-3,17-dione 20V, Positive-QTOF	splash10-0kw0-0190000000-a2ce7028b373d7d33565	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7a-Hydroxyandrost-4-ene-3,17-dione 40V, Positive-QTOF	splash10-0zi0-3290000000-209b5d8c58bbb4b4d1a1	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7a-Hydroxyandrost-4-ene-3,17-dione 10V, Negative-QTOF	splash10-0udi-0029000000-4dba45b5e06401595fb4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7a-Hydroxyandrost-4-ene-3,17-dione 20V, Negative-QTOF	splash10-0udi-0069000000-dd90480821157e5f4ee2	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7a-Hydroxyandrost-4-ene-3,17-dione 40V, Negative-QTOF	splash10-05g3-3090000000-0c0cc7a53c84a922ef7e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7a-Hydroxyandrost-4-ene-3,17-dione 10V, Positive-QTOF	splash10-0f79-0097000000-5f39d28b33bc732d6421	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7a-Hydroxyandrost-4-ene-3,17-dione 20V, Positive-QTOF	splash10-014r-0790000000-759fa9f78110ed77ed80	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7a-Hydroxyandrost-4-ene-3,17-dione 40V, Positive-QTOF	splash10-00b9-1910000000-32eed7803c9fdcc7bf41	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7a-Hydroxyandrost-4-ene-3,17-dione 10V, Negative-QTOF	splash10-0udi-0009000000-4360bacaf95498925fe5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7a-Hydroxyandrost-4-ene-3,17-dione 20V, Negative-QTOF	splash10-0udi-0029000000-6f00f1ab9ef137515c04	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7a-Hydroxyandrost-4-ene-3,17-dione 40V, Negative-QTOF	splash10-0uxr-0492000000-e584f8285f2fd0d6c37d	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB024073

KNApSAcK ID

Not Available

Chemspider ID

58986

KEGG Compound ID

C05296

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

65542

PDB ID

Not Available

ChEBI ID

27768

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1044701

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for 7a-Hydroxyandrost-4-ene-3,17-dione (HMDB0006771)

MOL for HMDB0006771 (7a-Hydroxyandrost-4-ene-3,17-dione)

3D MOL for HMDB0006771 (7a-Hydroxyandrost-4-ene-3,17-dione)

3D SDF for HMDB0006771 (7a-Hydroxyandrost-4-ene-3,17-dione)

3D-SDF for HMDB0006771 (7a-Hydroxyandrost-4-ene-3,17-dione)

PDB for HMDB0006771 (7a-Hydroxyandrost-4-ene-3,17-dione)

3D PDB for HMDB0006771 (7a-Hydroxyandrost-4-ene-3,17-dione)

SMILES for HMDB0006771 (7a-Hydroxyandrost-4-ene-3,17-dione)

INCHI for HMDB0006771 (7a-Hydroxyandrost-4-ene-3,17-dione)

Structure for HMDB0006771 (7a-Hydroxyandrost-4-ene-3,17-dione)

3D Structure for HMDB0006771 (7a-Hydroxyandrost-4-ene-3,17-dione)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra