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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:53:28 UTC

Update Date

2021-09-26 22:52:42 UTC

HMDB ID

HMDB0244754

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Androst-5-ene-3beta,17beta-diol

Description

2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-ene-5,14-diol belongs to the class of organic compounds known as androgens and derivatives. These are 3-hydroxylated C19 steroid hormones. They are known to favor the development of masculine characteristics. They also show profound effects on scalp and body hair in humans. Based on a literature review very few articles have been published on 2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-ene-5,14-diol. This compound has been identified in human blood as reported by (PMID: 31557052 ). Androst-5-ene-3beta,17beta-diol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Androst-5-ene-3beta,17beta-diol 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

HMDB0248403
     RDKit          3D
Androst-5-ene-3,17-diol
 51 54  0  0  0  0  0  0  0  0999 V2000
    1.9743    0.6102   -1.6657 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5913   -0.1272   -0.3986 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4846   -1.3822   -0.3891 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6713   -1.2397    0.4991 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3669    0.0841    0.4471 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2575    0.1014    1.5490 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4301    1.2678    0.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0691    0.6719    0.7529 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4128    0.8927    1.8742 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0643    0.2952    2.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5730    0.3657    0.6307 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1377   -0.4818   -0.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4776   -0.2543   -1.7186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9680   -0.4122   -1.7390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6696    0.3007   -0.6203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8798    1.7730   -0.8935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0593   -0.3068   -0.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6915    0.5504    0.5224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7245   -1.5701    0.3670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4074   -1.2884    1.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0490    0.0940    0.7149 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0799    0.6727   -1.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6659    0.0550   -2.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5931    1.6490   -1.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8297   -2.1902    0.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7278   -1.6775   -1.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4492   -1.5270    1.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4279   -1.9991    0.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0225    0.1972   -0.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5379    1.0511    1.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5524    1.9363   -0.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7019    1.8696    1.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8621    1.5056    2.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0958   -0.7442    2.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5323    0.9717    2.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4575    1.4278    0.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0698   -1.5712   -0.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1800    0.7400   -2.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0569   -1.0183   -2.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3301    0.0334   -2.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2727   -1.4795   -1.7624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9286    2.0324   -1.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2169    2.0992   -1.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5563    2.3935   -0.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6110   -0.4599   -1.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4836    0.9852    0.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5332   -1.7638    1.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6520   -2.4318   -0.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6995   -2.0692    0.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5736   -1.4333    2.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4921    0.8012    1.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
  8  2  1  0
 21 11  1  0
 12  2  1  0
 21 15  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  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 11 36  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 14 41  1  0
 16 42  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  0
 18 46  1  0
 19 47  1  0
 19 48  1  0
 20 49  1  0
 20 50  1  0
 21 51  1  0
M  END

1524
  Mrv0541 02231215322D          

 21 24  0  0  1  0            999 V2000
    7.5775    1.7429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0917   -1.8105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5406   -0.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5406    0.7074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8262   -0.5300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1119   -0.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3612   -0.5356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8262    1.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1119    0.7074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3211    0.9588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3211   -0.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8395   -1.3891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8026    0.2949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3545   -1.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5966   -0.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5406    1.5323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0987   -1.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3676    0.2893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5829   -1.8483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8147   -0.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8078   -1.4008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 21  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
 10 13  1  0  0  0  0
 11 13  1  0  0  0  0
 12 17  1  0  0  0  0
 14 17  2  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244754

> <DATABASE_NAME>
hmdb

> <SMILES>
CC12CCC3C(CC=C4CC(O)CCC34C)C1CCC2O

> <INCHI_IDENTIFIER>
InChI=1S/C19H30O2/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/h3,13-17,20-21H,4-11H2,1-2H3

> <INCHI_KEY>
QADHLRWLCPCEKT-UHFFFAOYSA-N

> <FORMULA>
C19H30O2

> <MOLECULAR_WEIGHT>
290.4403

> <EXACT_MASS>
290.224580204

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
34.72971053459131

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-ene-5,14-diol

> <ALOGPS_LOGP>
3.42

> <JCHEM_LOGP>
2.798177349666666

> <ALOGPS_LOGS>
-3.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.377698709764868

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.204289505503816

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7678099996325817

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
85.48119999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.50e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-androstenediol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248403
     RDKit          3D
Androst-5-ene-3,17-diol
 51 54  0  0  0  0  0  0  0  0999 V2000
    1.9743    0.6102   -1.6657 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5913   -0.1272   -0.3986 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4846   -1.3822   -0.3891 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6713   -1.2397    0.4991 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3669    0.0841    0.4471 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2575    0.1014    1.5490 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4301    1.2678    0.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0691    0.6719    0.7529 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4128    0.8927    1.8742 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0643    0.2952    2.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5730    0.3657    0.6307 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1377   -0.4818   -0.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4776   -0.2543   -1.7186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9680   -0.4122   -1.7390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6696    0.3007   -0.6203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8798    1.7730   -0.8935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0593   -0.3068   -0.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6915    0.5504    0.5224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7245   -1.5701    0.3670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4074   -1.2884    1.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0490    0.0940    0.7149 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0799    0.6727   -1.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6659    0.0550   -2.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5931    1.6490   -1.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8297   -2.1902    0.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7278   -1.6775   -1.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4492   -1.5270    1.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4279   -1.9991    0.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0225    0.1972   -0.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5379    1.0511    1.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5524    1.9363   -0.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7019    1.8696    1.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8621    1.5056    2.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0958   -0.7442    2.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5323    0.9717    2.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4575    1.4278    0.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0698   -1.5712   -0.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1800    0.7400   -2.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0569   -1.0183   -2.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3301    0.0334   -2.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2727   -1.4795   -1.7624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9286    2.0324   -1.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2169    2.0992   -1.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5563    2.3935   -0.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6110   -0.4599   -1.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4836    0.9852    0.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5332   -1.7638    1.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6520   -2.4318   -0.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6995   -2.0692    0.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5736   -1.4333    2.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4921    0.8012    1.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
  8  2  1  0
 21 11  1  0
 12  2  1  0
 21 15  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  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 11 36  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 14 41  1  0
 16 42  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  0
 18 46  1  0
 19 47  1  0
 19 48  1  0
 20 49  1  0
 20 50  1  0
 21 51  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 1524                                              
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      14.145   3.253   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0       3.905  -3.380   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      12.209  -0.219   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.209   1.321   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.876  -0.989   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.542  -0.219   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.141  -1.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.876   2.090   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.542   1.321   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.666   1.790   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.666  -0.689   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.900  -2.593   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.565   0.550   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.128  -2.604   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.714  -0.131   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.209   2.860   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.518  -3.406   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.153   0.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.688  -3.450   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.254  -0.944   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.241  -2.615   0.000  0.00  0.00           C+0
CONECT    1   10                                                            
CONECT    2   21                                                            
CONECT    3    4    5   11                                                  
CONECT    4    3    8   10   16                                             
CONECT    5    3    6   12                                                  
CONECT    6    5    7    9                                                  
CONECT    7    6   14   15   18                                             
CONECT    8    4    9                                                       
CONECT    9    6    8                                                       
CONECT   10    1    4   13                                                  
CONECT   11    3   13                                                       
CONECT   12    5   17                                                       
CONECT   13   10   11                                                       
CONECT   14    7   17   19                                                  
CONECT   15    7   20                                                       
CONECT   16    4                                                            
CONECT   17   12   14                                                       
CONECT   18    7                                                            
CONECT   19   14   21                                                       
CONECT   20   15   21                                                       
CONECT   21    2   19   20                                                  
MASTER        0    0    0    0    0    0    0    0   21    0   48    0
END

COMPND    HMDB0248403
HETATM    1  C1  UNL     1       1.974   0.610  -1.666  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.591  -0.127  -0.399  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.485  -1.382  -0.389  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.671  -1.240   0.499  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.367   0.084   0.447  1.00  0.00           C  
HETATM    6  O1  UNL     1       5.258   0.101   1.549  1.00  0.00           O  
HETATM    7  C6  UNL     1       3.430   1.268   0.632  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.069   0.672   0.753  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.413   0.893   1.874  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.064   0.295   2.026  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.573   0.366   0.631  1.00  0.00           C  
HETATM   12  C11 UNL     1       0.138  -0.482  -0.362  1.00  0.00           C  
HETATM   13  C12 UNL     1      -0.478  -0.254  -1.719  1.00  0.00           C  
HETATM   14  C13 UNL     1      -1.968  -0.412  -1.739  1.00  0.00           C  
HETATM   15  C14 UNL     1      -2.670   0.301  -0.620  1.00  0.00           C  
HETATM   16  C15 UNL     1      -2.880   1.773  -0.893  1.00  0.00           C  
HETATM   17  C16 UNL     1      -4.059  -0.307  -0.384  1.00  0.00           C  
HETATM   18  O2  UNL     1      -4.691   0.550   0.522  1.00  0.00           O  
HETATM   19  C17 UNL     1      -3.725  -1.570   0.367  1.00  0.00           C  
HETATM   20  C18 UNL     1      -2.407  -1.288   1.101  1.00  0.00           C  
HETATM   21  C19 UNL     1      -2.049   0.094   0.715  1.00  0.00           C  
HETATM   22  H1  UNL     1       3.080   0.673  -1.735  1.00  0.00           H  
HETATM   23  H2  UNL     1       1.666   0.055  -2.576  1.00  0.00           H  
HETATM   24  H3  UNL     1       1.593   1.649  -1.695  1.00  0.00           H  
HETATM   25  H4  UNL     1       1.830  -2.190   0.041  1.00  0.00           H  
HETATM   26  H5  UNL     1       2.728  -1.677  -1.428  1.00  0.00           H  
HETATM   27  H6  UNL     1       3.449  -1.527   1.550  1.00  0.00           H  
HETATM   28  H7  UNL     1       4.428  -1.999   0.152  1.00  0.00           H  
HETATM   29  H8  UNL     1       5.023   0.197  -0.436  1.00  0.00           H  
HETATM   30  H9  UNL     1       5.538   1.051   1.725  1.00  0.00           H  
HETATM   31  H10 UNL     1       3.552   1.936  -0.230  1.00  0.00           H  
HETATM   32  H11 UNL     1       3.702   1.870   1.526  1.00  0.00           H  
HETATM   33  H12 UNL     1       1.862   1.506   2.671  1.00  0.00           H  
HETATM   34  H13 UNL     1       0.096  -0.744   2.396  1.00  0.00           H  
HETATM   35  H14 UNL     1      -0.532   0.972   2.670  1.00  0.00           H  
HETATM   36  H15 UNL     1      -0.458   1.428   0.318  1.00  0.00           H  
HETATM   37  H16 UNL     1       0.070  -1.571  -0.132  1.00  0.00           H  
HETATM   38  H17 UNL     1      -0.180   0.740  -2.125  1.00  0.00           H  
HETATM   39  H18 UNL     1      -0.057  -1.018  -2.402  1.00  0.00           H  
HETATM   40  H19 UNL     1      -2.330   0.033  -2.690  1.00  0.00           H  
HETATM   41  H20 UNL     1      -2.273  -1.479  -1.762  1.00  0.00           H  
HETATM   42  H21 UNL     1      -3.929   2.032  -1.096  1.00  0.00           H  
HETATM   43  H22 UNL     1      -2.217   2.099  -1.745  1.00  0.00           H  
HETATM   44  H23 UNL     1      -2.556   2.394  -0.016  1.00  0.00           H  
HETATM   45  H24 UNL     1      -4.611  -0.460  -1.306  1.00  0.00           H  
HETATM   46  H25 UNL     1      -5.484   0.985   0.168  1.00  0.00           H  
HETATM   47  H26 UNL     1      -4.533  -1.764   1.117  1.00  0.00           H  
HETATM   48  H27 UNL     1      -3.652  -2.432  -0.300  1.00  0.00           H  
HETATM   49  H28 UNL     1      -1.699  -2.069   0.771  1.00  0.00           H  
HETATM   50  H29 UNL     1      -2.574  -1.433   2.194  1.00  0.00           H  
HETATM   51  H30 UNL     1      -2.492   0.801   1.431  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3    8   12
CONECT    3    4   25   26
CONECT    4    5   27   28
CONECT    5    6    7   29
CONECT    6   30
CONECT    7    8   31   32
CONECT    8    9    9
CONECT    9   10   33
CONECT   10   11   34   35
CONECT   11   12   21   36
CONECT   12   13   37
CONECT   13   14   38   39
CONECT   14   15   40   41
CONECT   15   16   17   21
CONECT   16   42   43   44
CONECT   17   18   19   45
CONECT   18   46
CONECT   19   20   47   48
CONECT   20   21   49   50
CONECT   21   51
END

HMDB0248403
     RDKit          3D
Androst-5-ene-3,17-diol
 51 54  0  0  0  0  0  0  0  0999 V2000
    1.9743    0.6102   -1.6657 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5913   -0.1272   -0.3986 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4846   -1.3822   -0.3891 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6713   -1.2397    0.4991 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3669    0.0841    0.4471 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2575    0.1014    1.5490 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4301    1.2678    0.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0691    0.6719    0.7529 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4128    0.8927    1.8742 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0643    0.2952    2.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5730    0.3657    0.6307 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1377   -0.4818   -0.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4776   -0.2543   -1.7186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9680   -0.4122   -1.7390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6696    0.3007   -0.6203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8798    1.7730   -0.8935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0593   -0.3068   -0.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6915    0.5504    0.5224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7245   -1.5701    0.3670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4074   -1.2884    1.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0490    0.0940    0.7149 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0799    0.6727   -1.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6659    0.0550   -2.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5931    1.6490   -1.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8297   -2.1902    0.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7278   -1.6775   -1.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4492   -1.5270    1.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4279   -1.9991    0.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0225    0.1972   -0.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5379    1.0511    1.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5524    1.9363   -0.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7019    1.8696    1.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8621    1.5056    2.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0958   -0.7442    2.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5323    0.9717    2.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4575    1.4278    0.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0698   -1.5712   -0.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1800    0.7400   -2.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0569   -1.0183   -2.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3301    0.0334   -2.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2727   -1.4795   -1.7624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9286    2.0324   -1.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2169    2.0992   -1.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5563    2.3935   -0.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6110   -0.4599   -1.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4836    0.9852    0.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5332   -1.7638    1.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6520   -2.4318   -0.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6995   -2.0692    0.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5736   -1.4333    2.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4921    0.8012    1.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
  8  2  1  0
 21 11  1  0
 12  2  1  0
 21 15  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  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 11 36  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 14 41  1  0
 16 42  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  0
 18 46  1  0
 19 47  1  0
 19 48  1  0
 20 49  1  0
 20 50  1  0
 21 51  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5 Androstene 3,17 diol	MeSH, HMDB
5 Androstene 3beta 17beta diol	MeSH, HMDB
5-Androstene-3,17-diol	MeSH, HMDB
5-Androstene-3beta-17beta-diol	MeSH, HMDB
Androst 5 ene 3 beta,17 beta diol	MeSH, HMDB
Androst 5 ene 3,17 diol	MeSH, HMDB
Androst-5-ene-3 beta,17 beta-diol	MeSH, HMDB
Androst-5-ene-3,17-diol	MeSH, HMDB
Androstenediol	MeSH, HMDB
Bisexovister	MeSH, HMDB
Delta 5 Androstenediol	MeSH, HMDB
Delta 5-Androstenediol	MeSH, HMDB
Hermaphrodiol	MeSH, HMDB
Parke davis brand OF androstenediol	MeSH, HMDB
delta 5 Androstene 3 beta,17 beta diol	MeSH, HMDB
delta 5-Androstene-3 beta,17 beta-diol	MeSH, HMDB

Chemical Formula

C₁₉H₃₀O₂

Average Molecular Weight

290.4403

Monoisotopic Molecular Weight

290.224580204

IUPAC Name

2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-ene-5,14-diol

Traditional Name

5-androstenediol

CAS Registry Number

Not Available

SMILES

CC12CCC3C(CC=C4CC(O)CCC34C)C1CCC2O

InChI Identifier

InChI=1S/C19H30O2/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/h3,13-17,20-21H,4-11H2,1-2H3

InChI Key

QADHLRWLCPCEKT-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
17-hydroxysteroid
Hydroxysteroid
3-hydroxysteroid
3-hydroxy-delta-5-steroid
Delta-5-steroid
Cyclic alcohol
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.42	ALOGPS
logP	2.8	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	18.2	ChemAxon
pKa (Strongest Basic)	-0.77	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	85.48 m³·mol⁻¹	ChemAxon
Polarizability	34.73 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]-	202.673	30932474
DeepCCS	[M+Na]+	178.238	30932474
AllCCS	[M+H]+	176.6	32859911
AllCCS	[M+H-H2O]+	173.5	32859911
AllCCS	[M+NH4]+	179.5	32859911
AllCCS	[M+Na]+	180.3	32859911
AllCCS	[M-H]-	178.8	32859911
AllCCS	[M+Na-2H]-	179.0	32859911
AllCCS	[M+HCOO]-	179.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Androst-5-ene-3beta,17beta-diol	CC12CCC3C(CC=C4CC(O)CCC34C)C1CCC2O	2476.0	Standard polar	33892256
Androst-5-ene-3beta,17beta-diol	CC12CCC3C(CC=C4CC(O)CCC34C)C1CCC2O	2537.9	Standard non polar	33892256
Androst-5-ene-3beta,17beta-diol	CC12CCC3C(CC=C4CC(O)CCC34C)C1CCC2O	2582.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Androst-5-ene-3beta,17beta-diol,1TMS,isomer #1	CC12CCC(O[Si](C)(C)C)CC1=CCC1C2CCC2(C)C(O)CCC12	2629.7	Semi standard non polar	33892256
Androst-5-ene-3beta,17beta-diol,1TMS,isomer #1	CC12CCC(O[Si](C)(C)C)CC1=CCC1C2CCC2(C)C(O)CCC12	2486.5	Standard non polar	33892256
Androst-5-ene-3beta,17beta-diol,1TMS,isomer #1	CC12CCC(O[Si](C)(C)C)CC1=CCC1C2CCC2(C)C(O)CCC12	2969.6	Standard polar	33892256
Androst-5-ene-3beta,17beta-diol,1TMS,isomer #2	CC12CCC(O)CC1=CCC1C2CCC2(C)C(O[Si](C)(C)C)CCC12	2631.6	Semi standard non polar	33892256
Androst-5-ene-3beta,17beta-diol,1TMS,isomer #2	CC12CCC(O)CC1=CCC1C2CCC2(C)C(O[Si](C)(C)C)CCC12	2476.9	Standard non polar	33892256
Androst-5-ene-3beta,17beta-diol,1TMS,isomer #2	CC12CCC(O)CC1=CCC1C2CCC2(C)C(O[Si](C)(C)C)CCC12	2888.7	Standard polar	33892256
Androst-5-ene-3beta,17beta-diol,2TMS,isomer #1	CC12CCC(O[Si](C)(C)C)CC1=CCC1C2CCC2(C)C(O[Si](C)(C)C)CCC12	2664.9	Semi standard non polar	33892256
Androst-5-ene-3beta,17beta-diol,2TMS,isomer #1	CC12CCC(O[Si](C)(C)C)CC1=CCC1C2CCC2(C)C(O[Si](C)(C)C)CCC12	2577.6	Standard non polar	33892256
Androst-5-ene-3beta,17beta-diol,2TMS,isomer #1	CC12CCC(O[Si](C)(C)C)CC1=CCC1C2CCC2(C)C(O[Si](C)(C)C)CCC12	2951.0	Standard polar	33892256
Androst-5-ene-3beta,17beta-diol,1TBDMS,isomer #1	CC12CCC(O[Si](C)(C)C(C)(C)C)CC1=CCC1C2CCC2(C)C(O)CCC12	2892.6	Semi standard non polar	33892256
Androst-5-ene-3beta,17beta-diol,1TBDMS,isomer #1	CC12CCC(O[Si](C)(C)C(C)(C)C)CC1=CCC1C2CCC2(C)C(O)CCC12	2786.7	Standard non polar	33892256
Androst-5-ene-3beta,17beta-diol,1TBDMS,isomer #1	CC12CCC(O[Si](C)(C)C(C)(C)C)CC1=CCC1C2CCC2(C)C(O)CCC12	3147.3	Standard polar	33892256
Androst-5-ene-3beta,17beta-diol,1TBDMS,isomer #2	CC12CCC(O)CC1=CCC1C2CCC2(C)C(O[Si](C)(C)C(C)(C)C)CCC12	2891.6	Semi standard non polar	33892256
Androst-5-ene-3beta,17beta-diol,1TBDMS,isomer #2	CC12CCC(O)CC1=CCC1C2CCC2(C)C(O[Si](C)(C)C(C)(C)C)CCC12	2778.0	Standard non polar	33892256
Androst-5-ene-3beta,17beta-diol,1TBDMS,isomer #2	CC12CCC(O)CC1=CCC1C2CCC2(C)C(O[Si](C)(C)C(C)(C)C)CCC12	3071.1	Standard polar	33892256
Androst-5-ene-3beta,17beta-diol,2TBDMS,isomer #1	CC12CCC(O[Si](C)(C)C(C)(C)C)CC1=CCC1C2CCC2(C)C(O[Si](C)(C)C(C)(C)C)CCC12	3165.2	Semi standard non polar	33892256
Androst-5-ene-3beta,17beta-diol,2TBDMS,isomer #1	CC12CCC(O[Si](C)(C)C(C)(C)C)CC1=CCC1C2CCC2(C)C(O[Si](C)(C)C(C)(C)C)CCC12	3110.5	Standard non polar	33892256
Androst-5-ene-3beta,17beta-diol,2TBDMS,isomer #1	CC12CCC(O[Si](C)(C)C(C)(C)C)CC1=CCC1C2CCC2(C)C(O[Si](C)(C)C(C)(C)C)CCC12	3211.2	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-3beta,17beta-diol GC-MS (Non-derivatized) - 70eV, Positive	splash10-03ea-0190000000-c93786105a5abcea3e1a	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Androst-5-ene-3beta,17beta-diol 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-3beta,17beta-diol 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-3beta,17beta-diol 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-3beta,17beta-diol 10V, Positive-QTOF	splash10-006x-0090000000-23a9122940bf5a822838	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Androst-5-ene-3beta,17beta-diol 20V, Positive-QTOF	splash10-0a4i-0590000000-d0ee89443cf84e480c6d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Androst-5-ene-3beta,17beta-diol 40V, Positive-QTOF	splash10-002b-2900000000-f3ec19d1ad553a8198ca	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Androst-5-ene-3beta,17beta-diol 10V, Negative-QTOF	splash10-000i-0090000000-c8c452fd99c6bb4f3631	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Androst-5-ene-3beta,17beta-diol 20V, Negative-QTOF	splash10-000i-0090000000-a6e911524501f3c18f50	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Androst-5-ene-3beta,17beta-diol 40V, Negative-QTOF	splash10-000i-0090000000-3441bf8e07bfed12411a	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

194034

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

223407

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 Androst-5-ene-3beta,17beta-diol (HMDB0244754)

MOL for HMDB0244754 (Androst-5-ene-3beta,17beta-diol)

3D MOL for HMDB0244754 (Androst-5-ene-3beta,17beta-diol)

3D SDF for HMDB0244754 (Androst-5-ene-3beta,17beta-diol)

3D-SDF for HMDB0244754 (Androst-5-ene-3beta,17beta-diol)

PDB for HMDB0244754 (Androst-5-ene-3beta,17beta-diol)

3D PDB for HMDB0244754 (Androst-5-ene-3beta,17beta-diol)

SMILES for HMDB0244754 (Androst-5-ene-3beta,17beta-diol)

INCHI for HMDB0244754 (Androst-5-ene-3beta,17beta-diol)

Structure for HMDB0244754 (Androst-5-ene-3beta,17beta-diol)

3D Structure for HMDB0244754 (Androst-5-ene-3beta,17beta-diol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra