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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-03-21 06:16:28 UTC

Update Date

2022-03-07 03:17:54 UTC

HMDB ID

HMDB0062415

Secondary Accession Numbers

HMDB62415

Metabolite Identification

Common Name

androst-5-ene-3,17-dione

Description

androst-5-ene-3,17-dione, also known as delta5-ADD or δ5-add, is classified as an androgen or an Androgen derivative. Androgens 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. androst-5-ene-3,17-dione is considered to be practically insoluble (in water) and relatively neutral

Structure

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

HMDB0062415
     RDKit          3D
androst-5-ene-3,17-dione
 47 50  0  0  0  0  0  0  0  0999 V2000
   -2.2465    0.9895    1.7595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4737    0.0093    0.6655 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9035   -1.3320    0.9329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4204   -1.1333    1.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2320   -0.5541    0.0439 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4476    0.6408   -0.5569 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1299    0.8354   -1.9426 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5216    0.3737   -2.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2834   -0.1078   -1.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6617   -0.5250   -1.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1919   -1.4987   -0.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3824   -1.7044   -0.2949 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1567   -2.2135    0.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248   -1.1194    1.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6805   -0.1934    0.2474 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7654    1.2046    0.8434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9109    0.4737   -0.6850 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7066    1.7061   -0.9067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1136    1.2672   -0.4813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9200    0.0180    0.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8156   -0.7328    0.5957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1157    1.6765    1.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3276    1.5671    1.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2128    0.4061    2.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9206   -1.9166   -0.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4169   -1.8860    1.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2750   -0.4809    2.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0219   -2.1640    1.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2283   -1.3495   -0.7597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2432    1.5799   -0.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4923    0.2019   -2.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0613    1.8927   -2.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9453    0.4445   -3.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7013   -1.0583   -2.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3580    0.3506   -1.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4860   -2.8207   -0.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7061   -2.8024    1.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2463   -0.5264    1.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8345   -1.5501    1.9550 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7936    1.2821    1.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0616    1.3657    1.6642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7521    1.9933    0.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2253   -0.2949   -1.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3853    2.4791   -0.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6942    2.0998   -1.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7557    1.0949   -1.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5596    2.0115    0.2168 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  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  1
  6 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 17  2  1  0
 20  2  1  0
 15  5  1  0
 15  9  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  6
  6 30  1  1
  7 31  1  0
  7 32  1  0
  8 33  1  0
 10 34  1  0
 10 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
 14 39  1  0
 16 40  1  0
 16 41  1  0
 16 42  1  0
 17 43  1  6
 18 44  1  0
 18 45  1  0
 19 46  1  0
 19 47  1  0
M  END

 
  Mrv1533006051508022D          
 
 24 27  0  0  1  0            999 V2000
   13.5960  -10.8940    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8669  -10.5080    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.2823  -10.4651    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5960  -11.7518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1378  -10.8940    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8669   -9.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2823   -9.6502    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7405  -10.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8669  -12.1378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1378  -11.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4516  -10.5080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1378   -9.9933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5960   -9.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0114   -9.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2394   -8.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7405   -9.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4516  -12.1378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7224  -10.8940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0114   -8.4064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7224  -11.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0362  -12.1378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5960  -10.0791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8669  -11.2800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2823  -11.2800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  1  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  1  0  0  0
  8 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 14 19  2  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
  7 13  1  0  0  0  0
  9 10  2  0  0  0  0
 14 16  1  0  0  0  0
 18 20  1  0  0  0  0
  1 22  1  1  0  0  0
  2 23  1  6  0  0  0
  3 24  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0062415

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2CC(=O)CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,14-16H,4-11H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1

> <INCHI_KEY>
SQGZFRITSMYKRH-QAGGRKNESA-N

> <FORMULA>
C19H26O2

> <MOLECULAR_WEIGHT>
286.415

> <EXACT_MASS>
286.193280077

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
33.22733880308189

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,10R,11S,15S)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-ene-5,14-dione

> <ALOGPS_LOGP>
3.21

> <JCHEM_LOGP>
3.569205857

> <ALOGPS_LOGS>
-3.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.957810773803896

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.227768270305805

> <JCHEM_PKA_STRONGEST_BASIC>
-7.151182383784818

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
83.63079999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.66e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,10R,11S,15S)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-ene-5,14-dione

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0062415
     RDKit          3D
androst-5-ene-3,17-dione
 47 50  0  0  0  0  0  0  0  0999 V2000
   -2.2465    0.9895    1.7595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4737    0.0093    0.6655 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9035   -1.3320    0.9329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4204   -1.1333    1.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2320   -0.5541    0.0439 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4476    0.6408   -0.5569 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1299    0.8354   -1.9426 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5216    0.3737   -2.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2834   -0.1078   -1.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6617   -0.5250   -1.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1919   -1.4987   -0.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3824   -1.7044   -0.2949 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1567   -2.2135    0.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248   -1.1194    1.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6805   -0.1934    0.2474 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7654    1.2046    0.8434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9109    0.4737   -0.6850 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7066    1.7061   -0.9067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1136    1.2672   -0.4813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9200    0.0180    0.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8156   -0.7328    0.5957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1157    1.6765    1.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3276    1.5671    1.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2128    0.4061    2.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9206   -1.9166   -0.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4169   -1.8860    1.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2750   -0.4809    2.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0219   -2.1640    1.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2283   -1.3495   -0.7597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2432    1.5799   -0.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4923    0.2019   -2.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0613    1.8927   -2.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9453    0.4445   -3.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7013   -1.0583   -2.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3580    0.3506   -1.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4860   -2.8207   -0.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7061   -2.8024    1.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2463   -0.5264    1.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8345   -1.5501    1.9550 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7936    1.2821    1.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0616    1.3657    1.6642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7521    1.9933    0.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2253   -0.2949   -1.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3853    2.4791   -0.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6942    2.0998   -1.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7557    1.0949   -1.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5596    2.0115    0.2168 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  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  1
  6 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 17  2  1  0
 20  2  1  0
 15  5  1  0
 15  9  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  6
  6 30  1  1
  7 31  1  0
  7 32  1  0
  8 33  1  0
 10 34  1  0
 10 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
 14 39  1  0
 16 40  1  0
 16 41  1  0
 16 42  1  0
 17 43  1  6
 18 44  1  0
 18 45  1  0
 19 46  1  0
 19 47  1  0
M  END

HEADER    PROTEIN                                 05-JUN-15   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-JUN-15         0                                  
HETATM    1  C   UNK     0      25.379 -20.335   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      24.018 -19.615   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      26.660 -19.535   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      25.379 -21.937   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      22.657 -20.335   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      24.018 -18.014   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      26.660 -18.014   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      29.382 -19.535   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      24.018 -22.657   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      22.657 -21.857   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      21.376 -19.615   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      22.657 -18.654   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      25.379 -17.213   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      28.021 -17.213   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      26.580 -16.092   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      29.382 -18.014   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      21.376 -22.657   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      20.015 -20.335   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      28.021 -15.692   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      20.015 -21.857   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      18.734 -22.657   0.000  0.00  0.00           O+0
HETATM   22  H   UNK     0      25.379 -18.814   0.000  0.00  0.00           H+0
HETATM   23  H   UNK     0      24.018 -21.056   0.000  0.00  0.00           H+0
HETATM   24  H   UNK     0      26.660 -21.056   0.000  0.00  0.00           H+0
CONECT    1    2    3    4   22                                             
CONECT    2    1    5    6   23                                             
CONECT    3    1    7    8   24                                             
CONECT    4    1    9                                                       
CONECT    5    2   10   11   12                                             
CONECT    6    2   13                                                       
CONECT    7    3   14   15   13                                             
CONECT    8    3   16                                                       
CONECT    9    4   10                                                       
CONECT   10    5   17    9                                                  
CONECT   11    5   18                                                       
CONECT   12    5                                                            
CONECT   13    6    7                                                       
CONECT   14    7   19   16                                                  
CONECT   15    7                                                            
CONECT   16    8   14                                                       
CONECT   17   10   20                                                       
CONECT   18   11   20                                                       
CONECT   19   14                                                            
CONECT   20   17   21   18                                                  
CONECT   21   20                                                            
CONECT   22    1                                                            
CONECT   23    2                                                            
CONECT   24    3                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   54    0
END

COMPND    HMDB0062415
HETATM    1  C1  UNL     1      -2.247   0.989   1.759  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.474   0.009   0.666  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.903  -1.332   0.933  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.420  -1.133   1.238  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.232  -0.554   0.044  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.448   0.641  -0.557  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.130   0.835  -1.943  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.522   0.374  -2.079  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.283  -0.108  -1.111  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.662  -0.525  -1.429  1.00  0.00           C  
HETATM   11  C11 UNL     1       4.192  -1.499  -0.435  1.00  0.00           C  
HETATM   12  O1  UNL     1       5.382  -1.704  -0.295  1.00  0.00           O  
HETATM   13  C12 UNL     1       3.157  -2.214   0.387  1.00  0.00           C  
HETATM   14  C13 UNL     1       2.425  -1.119   1.153  1.00  0.00           C  
HETATM   15  C14 UNL     1       1.680  -0.193   0.247  1.00  0.00           C  
HETATM   16  C15 UNL     1       1.765   1.205   0.843  1.00  0.00           C  
HETATM   17  C16 UNL     1      -1.911   0.474  -0.685  1.00  0.00           C  
HETATM   18  C17 UNL     1      -2.707   1.706  -0.907  1.00  0.00           C  
HETATM   19  C18 UNL     1      -4.114   1.267  -0.481  1.00  0.00           C  
HETATM   20  C19 UNL     1      -3.920   0.018   0.334  1.00  0.00           C  
HETATM   21  O2  UNL     1      -4.816  -0.733   0.596  1.00  0.00           O  
HETATM   22  H1  UNL     1      -3.116   1.676   1.884  1.00  0.00           H  
HETATM   23  H2  UNL     1      -1.328   1.567   1.718  1.00  0.00           H  
HETATM   24  H3  UNL     1      -2.213   0.406   2.727  1.00  0.00           H  
HETATM   25  H4  UNL     1      -1.921  -1.917  -0.030  1.00  0.00           H  
HETATM   26  H5  UNL     1      -2.417  -1.886   1.749  1.00  0.00           H  
HETATM   27  H6  UNL     1      -0.275  -0.481   2.102  1.00  0.00           H  
HETATM   28  H7  UNL     1      -0.022  -2.164   1.391  1.00  0.00           H  
HETATM   29  H8  UNL     1       0.228  -1.349  -0.760  1.00  0.00           H  
HETATM   30  H9  UNL     1      -0.243   1.580  -0.005  1.00  0.00           H  
HETATM   31  H10 UNL     1      -0.492   0.202  -2.635  1.00  0.00           H  
HETATM   32  H11 UNL     1       0.061   1.893  -2.272  1.00  0.00           H  
HETATM   33  H12 UNL     1       1.945   0.444  -3.084  1.00  0.00           H  
HETATM   34  H13 UNL     1       3.701  -1.058  -2.424  1.00  0.00           H  
HETATM   35  H14 UNL     1       4.358   0.351  -1.560  1.00  0.00           H  
HETATM   36  H15 UNL     1       2.486  -2.821  -0.227  1.00  0.00           H  
HETATM   37  H16 UNL     1       3.706  -2.802   1.152  1.00  0.00           H  
HETATM   38  H17 UNL     1       3.246  -0.526   1.655  1.00  0.00           H  
HETATM   39  H18 UNL     1       1.835  -1.550   1.955  1.00  0.00           H  
HETATM   40  H19 UNL     1       2.794   1.282   1.306  1.00  0.00           H  
HETATM   41  H20 UNL     1       1.062   1.366   1.664  1.00  0.00           H  
HETATM   42  H21 UNL     1       1.752   1.993   0.063  1.00  0.00           H  
HETATM   43  H22 UNL     1      -2.225  -0.295  -1.419  1.00  0.00           H  
HETATM   44  H23 UNL     1      -2.385   2.479  -0.158  1.00  0.00           H  
HETATM   45  H24 UNL     1      -2.694   2.100  -1.931  1.00  0.00           H  
HETATM   46  H25 UNL     1      -4.756   1.095  -1.354  1.00  0.00           H  
HETATM   47  H26 UNL     1      -4.560   2.011   0.217  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3   17   20
CONECT    3    4   25   26
CONECT    4    5   27   28
CONECT    5    6   15   29
CONECT    6    7   17   30
CONECT    7    8   31   32
CONECT    8    9    9   33
CONECT    9   10   15
CONECT   10   11   34   35
CONECT   11   12   12   13
CONECT   13   14   36   37
CONECT   14   15   38   39
CONECT   15   16
CONECT   16   40   41   42
CONECT   17   18   43
CONECT   18   19   44   45
CONECT   19   20   46   47
CONECT   20   21   21
END

HMDB0062415
     RDKit          3D
androst-5-ene-3,17-dione
 47 50  0  0  0  0  0  0  0  0999 V2000
   -2.2465    0.9895    1.7595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4737    0.0093    0.6655 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9035   -1.3320    0.9329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4204   -1.1333    1.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2320   -0.5541    0.0439 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4476    0.6408   -0.5569 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1299    0.8354   -1.9426 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5216    0.3737   -2.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2834   -0.1078   -1.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6617   -0.5250   -1.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1919   -1.4987   -0.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3824   -1.7044   -0.2949 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1567   -2.2135    0.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248   -1.1194    1.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6805   -0.1934    0.2474 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7654    1.2046    0.8434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9109    0.4737   -0.6850 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7066    1.7061   -0.9067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1136    1.2672   -0.4813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9200    0.0180    0.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8156   -0.7328    0.5957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1157    1.6765    1.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3276    1.5671    1.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2128    0.4061    2.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9206   -1.9166   -0.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4169   -1.8860    1.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2750   -0.4809    2.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0219   -2.1640    1.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2283   -1.3495   -0.7597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2432    1.5799   -0.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4923    0.2019   -2.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0613    1.8927   -2.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9453    0.4445   -3.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7013   -1.0583   -2.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3580    0.3506   -1.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4860   -2.8207   -0.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7061   -2.8024    1.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2463   -0.5264    1.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8345   -1.5501    1.9550 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7936    1.2821    1.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0616    1.3657    1.6642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7521    1.9933    0.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2253   -0.2949   -1.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3853    2.4791   -0.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6942    2.0998   -1.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7557    1.0949   -1.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5596    2.0115    0.2168 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  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  1
  6 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 17  2  1  0
 20  2  1  0
 15  5  1  0
 15  9  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  6
  6 30  1  1
  7 31  1  0
  7 32  1  0
  8 33  1  0
 10 34  1  0
 10 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
 14 39  1  0
 16 40  1  0
 16 41  1  0
 16 42  1  0
 17 43  1  6
 18 44  1  0
 18 45  1  0
 19 46  1  0
 19 47  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5-Androstene-3,17-dione	ChEBI
Delta(5)-Androstene-3,17-dione	ChEBI
delta5-Androstene-3,17-dione	ChEBI
Δ(5)-androstene-3,17-dione	Generator
Δ5-androstene-3,17-dione	Generator

Chemical Formula

C₁₉H₂₆O₂

Average Molecular Weight

286.415

Monoisotopic Molecular Weight

286.193280077

IUPAC Name

(1S,2R,10R,11S,15S)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-ene-5,14-dione

Traditional Name

(1S,2R,10R,11S,15S)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-ene-5,14-dione

CAS Registry Number

571-36-8

SMILES

[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2CC(=O)CC[C@]12C

InChI Identifier

InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,14-16H,4-11H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1

InChI Key

SQGZFRITSMYKRH-QAGGRKNESA-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
Oxosteroid
17-oxosteroid
3-oxosteroid
3-oxo-delta-5-steroid
Delta-5-steroid
Cyclic ketone
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

17-oxo steroid (CHEBI:83865 )
androstanoid (CHEBI:83865 )
3-oxo Delta(5)-steroid (CHEBI:83865 )

Ontology

Not Available

Not Available

Not Available

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	0.037 g/l	ALOGPS
LogP	3.21	ALOGPS

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.21	ALOGPS
logP	3.57	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	16.23	ChemAxon
pKa (Strongest Basic)	-7.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	34.14 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	83.63 m³·mol⁻¹	ChemAxon
Polarizability	33.23 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	170.852	31661259
DarkChem	[M-H]-	165.443	31661259
DeepCCS	[M-2H]-	202.632	30932474
DeepCCS	[M+Na]+	176.847	30932474
AllCCS	[M+H]+	172.8	32859911
AllCCS	[M+H-H2O]+	169.6	32859911
AllCCS	[M+NH4]+	175.7	32859911
AllCCS	[M+Na]+	176.6	32859911
AllCCS	[M-H]-	178.3	32859911
AllCCS	[M+Na-2H]-	178.3	32859911
AllCCS	[M+HCOO]-	178.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
androst-5-ene-3,17-dione	[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2CC(=O)CC[C@]12C	2820.1	Standard polar	33892256
androst-5-ene-3,17-dione	[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2CC(=O)CC[C@]12C	2467.6	Standard non polar	33892256
androst-5-ene-3,17-dione	[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2CC(=O)CC[C@]12C	2585.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
androst-5-ene-3,17-dione,1TMS,isomer #1	C[C@]12CC[C@H]3[C@@H](CC=C4CC(=O)CC[C@@]43C)[C@@H]1CC=C2O[Si](C)(C)C	2636.4	Semi standard non polar	33892256
androst-5-ene-3,17-dione,1TMS,isomer #1	C[C@]12CC[C@H]3[C@@H](CC=C4CC(=O)CC[C@@]43C)[C@@H]1CC=C2O[Si](C)(C)C	2463.6	Standard non polar	33892256
androst-5-ene-3,17-dione,1TMS,isomer #1	C[C@]12CC[C@H]3[C@@H](CC=C4CC(=O)CC[C@@]43C)[C@@H]1CC=C2O[Si](C)(C)C	2886.3	Standard polar	33892256
androst-5-ene-3,17-dione,1TMS,isomer #2	C[C@]12CC[C@H]3[C@@H](CC=C4CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CCC2=O	2635.6	Semi standard non polar	33892256
androst-5-ene-3,17-dione,1TMS,isomer #2	C[C@]12CC[C@H]3[C@@H](CC=C4CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CCC2=O	2520.4	Standard non polar	33892256
androst-5-ene-3,17-dione,1TMS,isomer #2	C[C@]12CC[C@H]3[C@@H](CC=C4CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CCC2=O	2991.3	Standard polar	33892256
androst-5-ene-3,17-dione,1TMS,isomer #3	C[C@]12CC[C@H]3[C@@H](CC=C4C=C(O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CCC2=O	2671.1	Semi standard non polar	33892256
androst-5-ene-3,17-dione,1TMS,isomer #3	C[C@]12CC[C@H]3[C@@H](CC=C4C=C(O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CCC2=O	2599.3	Standard non polar	33892256
androst-5-ene-3,17-dione,1TMS,isomer #3	C[C@]12CC[C@H]3[C@@H](CC=C4C=C(O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CCC2=O	3015.3	Standard polar	33892256
androst-5-ene-3,17-dione,2TMS,isomer #1	C[C@]12CC[C@H]3[C@@H](CC=C4CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CC=C2O[Si](C)(C)C	2682.1	Semi standard non polar	33892256
androst-5-ene-3,17-dione,2TMS,isomer #1	C[C@]12CC[C@H]3[C@@H](CC=C4CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CC=C2O[Si](C)(C)C	2578.1	Standard non polar	33892256
androst-5-ene-3,17-dione,2TMS,isomer #1	C[C@]12CC[C@H]3[C@@H](CC=C4CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CC=C2O[Si](C)(C)C	2962.9	Standard polar	33892256
androst-5-ene-3,17-dione,2TMS,isomer #2	C[C@]12CC[C@H]3[C@@H](CC=C4C=C(O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CC=C2O[Si](C)(C)C	2738.2	Semi standard non polar	33892256
androst-5-ene-3,17-dione,2TMS,isomer #2	C[C@]12CC[C@H]3[C@@H](CC=C4C=C(O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CC=C2O[Si](C)(C)C	2648.4	Standard non polar	33892256
androst-5-ene-3,17-dione,2TMS,isomer #2	C[C@]12CC[C@H]3[C@@H](CC=C4C=C(O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CC=C2O[Si](C)(C)C	3004.2	Standard polar	33892256
androst-5-ene-3,17-dione,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC[C@H]2[C@@H]3CC=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	2885.0	Semi standard non polar	33892256
androst-5-ene-3,17-dione,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC[C@H]2[C@@H]3CC=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	2616.0	Standard non polar	33892256
androst-5-ene-3,17-dione,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC[C@H]2[C@@H]3CC=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	3047.6	Standard polar	33892256
androst-5-ene-3,17-dione,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CCC(=O)[C@@]4(C)CC[C@@H]32)C1	2885.5	Semi standard non polar	33892256
androst-5-ene-3,17-dione,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CCC(=O)[C@@]4(C)CC[C@@H]32)C1	2734.8	Standard non polar	33892256
androst-5-ene-3,17-dione,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CCC(=O)[C@@]4(C)CC[C@@H]32)C1	3143.7	Standard polar	33892256
androst-5-ene-3,17-dione,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC2=CC[C@H]3[C@@H]4CCC(=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1	2921.0	Semi standard non polar	33892256
androst-5-ene-3,17-dione,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC2=CC[C@H]3[C@@H]4CCC(=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1	2823.7	Standard non polar	33892256
androst-5-ene-3,17-dione,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC2=CC[C@H]3[C@@H]4CCC(=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1	3170.4	Standard polar	33892256
androst-5-ene-3,17-dione,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC=C(O[Si](C)(C)C(C)(C)C)[C@@]4(C)CC[C@@H]32)C1	3219.1	Semi standard non polar	33892256
androst-5-ene-3,17-dione,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC=C(O[Si](C)(C)C(C)(C)C)[C@@]4(C)CC[C@@H]32)C1	2850.9	Standard non polar	33892256
androst-5-ene-3,17-dione,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC=C(O[Si](C)(C)C(C)(C)C)[C@@]4(C)CC[C@@H]32)C1	3202.6	Standard polar	33892256
androst-5-ene-3,17-dione,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC2=CC[C@H]3[C@@H]4CC=C(O[Si](C)(C)C(C)(C)C)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1	3237.1	Semi standard non polar	33892256
androst-5-ene-3,17-dione,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC2=CC[C@H]3[C@@H]4CC=C(O[Si](C)(C)C(C)(C)C)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1	2938.4	Standard non polar	33892256
androst-5-ene-3,17-dione,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC2=CC[C@H]3[C@@H]4CC=C(O[Si](C)(C)C(C)(C)C)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1	3250.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - androst-5-ene-3,17-dione GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4l-0390000000-760e3af08c182fe0a7a8	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - androst-5-ene-3,17-dione GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - androst-5-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 - androst-5-ene-3,17-dione 10V, Positive-QTOF	splash10-000i-0190000000-345528e1582c3af70221	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - androst-5-ene-3,17-dione 20V, Positive-QTOF	splash10-05pc-0490000000-ab4bc66eeb37b3d2c403	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - androst-5-ene-3,17-dione 40V, Positive-QTOF	splash10-0w4j-2890000000-dbe08175bd667d0fdcbb	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - androst-5-ene-3,17-dione 10V, Negative-QTOF	splash10-000i-0090000000-d6f4af13bb5827288513	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - androst-5-ene-3,17-dione 20V, Negative-QTOF	splash10-000i-0090000000-80b339c485bd38625c19	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - androst-5-ene-3,17-dione 40V, Negative-QTOF	splash10-05mo-3190000000-ba08d022265f023bf6d5	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - androst-5-ene-3,17-dione 10V, Positive-QTOF	splash10-000i-0090000000-2b9c612ca0a0402e5721	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - androst-5-ene-3,17-dione 20V, Positive-QTOF	splash10-1000-0390000000-979afa8c7116bf2cca6d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - androst-5-ene-3,17-dione 40V, Positive-QTOF	splash10-0a4l-4900000000-f149fa8af7691dce05da	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - androst-5-ene-3,17-dione 10V, Negative-QTOF	splash10-000i-0090000000-69c80a26e4f51bb27abb	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - androst-5-ene-3,17-dione 20V, Negative-QTOF	splash10-000i-0090000000-69c80a26e4f51bb27abb	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - androst-5-ene-3,17-dione 40V, Negative-QTOF	splash10-0uei-1290000000-1e4a1c47b26b3ac4099f	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

DB01456

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

141063

KEGG Compound ID

C20252

BioCyc ID

CPD66-29

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

160531

PDB ID

Not Available

ChEBI ID

83865

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

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for androst-5-ene-3,17-dione (HMDB0062415)

MOL for HMDB0062415 (androst-5-ene-3,17-dione)

3D MOL for HMDB0062415 (androst-5-ene-3,17-dione)

3D SDF for HMDB0062415 (androst-5-ene-3,17-dione)

3D-SDF for HMDB0062415 (androst-5-ene-3,17-dione)

PDB for HMDB0062415 (androst-5-ene-3,17-dione)

3D PDB for HMDB0062415 (androst-5-ene-3,17-dione)

SMILES for HMDB0062415 (androst-5-ene-3,17-dione)

INCHI for HMDB0062415 (androst-5-ene-3,17-dione)

Structure for HMDB0062415 (androst-5-ene-3,17-dione)

3D Structure for HMDB0062415 (androst-5-ene-3,17-dione)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra