Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-03-23 04:39:15 UTC

Update Date

2021-09-14 15:40:10 UTC

HMDB ID

HMDB0062608

Secondary Accession Numbers

HMDB62608

Metabolite Identification

Common Name

5beta-Dihydroepitestosterone

Description

5beta-Dihydroepitestosterone, also known as (5b)-17a-hydroxyandrostan-3-one or 5β-androstan-17α-ol-3-one, 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. 5beta-Dihydroepitestosterone is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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


  Mrv1652306041820162D          

 25 28  0  0  0  0            999 V2000
    4.9992   -3.3244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2847   -2.9119    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7135   -2.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2847   -2.0869    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9992   -1.6744    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7135   -2.0869    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5702   -1.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8558   -2.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5702   -3.3244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9992   -0.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7135   -0.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2128   -1.9293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6978   -1.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9992   -2.4994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7135   -1.2619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4281   -1.6744    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4281   -0.8494    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4281   -2.4994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2847   -1.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4283   -0.0244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2128   -0.5945    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8558   -2.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1412   -3.3244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2810   -3.7200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4677    0.1901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  9  1  0  0  0  0
  1  3  1  0  0  0  0
  4  2  1  0  0  0  0
  4  7  1  0  0  0  0
  5  4  1  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  6  0  0  0
  6  5  1  0  0  0  0
  6  3  1  0  0  0  0
 16  6  1  0  0  0  0
  6 15  1  1  0  0  0
  8  7  1  0  0  0  0
 22  8  1  0  0  0  0
 22  9  1  0  0  0  0
 10 11  1  0  0  0  0
 17 11  1  0  0  0  0
 16 12  1  0  0  0  0
 13 12  1  0  0  0  0
 13 21  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  6  0  0  0
 17 21  1  0  0  0  0
 22 23  2  0  0  0  0
  4 19  1  1  0  0  0
 17 20  1  1  0  0  0
  2 24  1  1  0  0  0
 21 25  1  6  0  0  0
M  END

HMDB0062608
     RDKit          3D
5beta-Dihydroepitestosterone
 51 54  0  0  0  0  0  0  0  0999 V2000
   -2.7170    1.2999   -0.6221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5109    0.3051    0.4899 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7949    0.8662    1.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3392    1.0545    1.5009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3740   -0.0086    0.7365 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4258   -0.4121   -0.5132 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3350   -1.3982   -1.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5892   -0.7302   -1.8383 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8788    0.5531   -1.1045 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2558    1.0156   -1.5345 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2801    0.2935   -0.7656 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4620    0.5662   -1.0235 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0331   -0.7083    0.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7114   -0.6453    0.9318 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7747    0.3971    0.3992 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1714    1.7243    1.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7227   -0.9184    0.0106 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6414   -1.5199   -0.9692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0150   -1.3104   -0.3514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8239   -0.3371    0.7968 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6665   -1.0584    1.9934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7022    1.8075   -0.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8300    0.8467   -1.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9694    2.1186   -0.6209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0237    0.2573    2.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2508    1.8742    1.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0676    2.0657    1.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1089    1.0656    2.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3529   -0.9382    1.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6546    0.4988   -1.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5361   -2.3112   -0.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2745   -1.6799   -2.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230   -1.4319   -1.7740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4860   -0.4581   -2.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1747    1.3557   -1.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3158    0.8016   -2.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3111    2.1178   -1.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2252   -1.7202   -0.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8218   -0.6382    1.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7827   -0.4830    2.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2120   -1.6526    0.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9574    1.7955    2.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7886    2.5728    0.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2958    1.7956    0.9221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5882   -1.5581    0.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5700   -1.1416   -1.9931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4210   -2.6251   -1.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7569   -0.9481   -1.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3571   -2.2805    0.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6330    0.4026    0.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9013   -0.5379    2.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  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  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  1  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  1
  6 30  1  6
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  6
 10 36  1  0
 10 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  1
 18 46  1  0
 18 47  1  0
 19 48  1  0
 19 49  1  0
 20 50  1  1
 21 51  1  0
M  END


  Mrv1652306041820162D          

 25 28  0  0  0  0            999 V2000
    4.9992   -3.3244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2847   -2.9119    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7135   -2.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2847   -2.0869    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9992   -1.6744    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7135   -2.0869    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5702   -1.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8558   -2.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5702   -3.3244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9992   -0.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7135   -0.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2128   -1.9293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6978   -1.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9992   -2.4994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7135   -1.2619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4281   -1.6744    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4281   -0.8494    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4281   -2.4994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2847   -1.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4283   -0.0244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2128   -0.5945    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8558   -2.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1412   -3.3244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2810   -3.7200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4677    0.1901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  9  1  0  0  0  0
  1  3  1  0  0  0  0
  4  2  1  0  0  0  0
  4  7  1  0  0  0  0
  5  4  1  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  6  0  0  0
  6  5  1  0  0  0  0
  6  3  1  0  0  0  0
 16  6  1  0  0  0  0
  6 15  1  1  0  0  0
  8  7  1  0  0  0  0
 22  8  1  0  0  0  0
 22  9  1  0  0  0  0
 10 11  1  0  0  0  0
 17 11  1  0  0  0  0
 16 12  1  0  0  0  0
 13 12  1  0  0  0  0
 13 21  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  6  0  0  0
 17 21  1  0  0  0  0
 22 23  2  0  0  0  0
  4 19  1  1  0  0  0
 17 20  1  1  0  0  0
  2 24  1  1  0  0  0
 21 25  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0062608

> <DATABASE_NAME>
hmdb

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

> <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/h12,14-17,21H,3-11H2,1-2H3/t12-,14+,15+,16+,17-,18+,19+/m1/s1

> <INCHI_KEY>
NVKAWKQGWWIWPM-BNFYIPGJSA-N

> <FORMULA>
C19H30O2

> <MOLECULAR_WEIGHT>
290.447

> <EXACT_MASS>
290.224580206

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
34.581693800771696

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,10R,11S,14R,15S)-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-one

> <ALOGPS_LOGP>
3.37

> <JCHEM_LOGP>
3.4112576326666675

> <ALOGPS_LOGS>
-4.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.37770535655329

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8839915294840951

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
83.60309999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.98e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,10R,11S,14R,15S)-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-one

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0062608
     RDKit          3D
5beta-Dihydroepitestosterone
 51 54  0  0  0  0  0  0  0  0999 V2000
   -2.7170    1.2999   -0.6221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5109    0.3051    0.4899 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7949    0.8662    1.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3392    1.0545    1.5009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3740   -0.0086    0.7365 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4258   -0.4121   -0.5132 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3350   -1.3982   -1.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5892   -0.7302   -1.8383 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8788    0.5531   -1.1045 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2558    1.0156   -1.5345 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2801    0.2935   -0.7656 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4620    0.5662   -1.0235 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0331   -0.7083    0.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7114   -0.6453    0.9318 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7747    0.3971    0.3992 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1714    1.7243    1.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7227   -0.9184    0.0106 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6414   -1.5199   -0.9692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0150   -1.3104   -0.3514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8239   -0.3371    0.7968 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6665   -1.0584    1.9934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7022    1.8075   -0.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8300    0.8467   -1.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9694    2.1186   -0.6209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0237    0.2573    2.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2508    1.8742    1.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0676    2.0657    1.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1089    1.0656    2.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3529   -0.9382    1.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6546    0.4988   -1.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5361   -2.3112   -0.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2745   -1.6799   -2.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230   -1.4319   -1.7740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4860   -0.4581   -2.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1747    1.3557   -1.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3158    0.8016   -2.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3111    2.1178   -1.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2252   -1.7202   -0.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8218   -0.6382    1.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7827   -0.4830    2.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2120   -1.6526    0.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9574    1.7955    2.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7886    2.5728    0.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2958    1.7956    0.9221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5882   -1.5581    0.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5700   -1.1416   -1.9931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4210   -2.6251   -1.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7569   -0.9481   -1.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3571   -2.2805    0.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6330    0.4026    0.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9013   -0.5379    2.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  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  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  1  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  1
  6 30  1  6
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  6
 10 36  1  0
 10 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  1
 18 46  1  0
 18 47  1  0
 19 48  1  0
 19 49  1  0
 20 50  1  1
 21 51  1  0
M  END

HEADER    PROTEIN                                 04-JUN-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUN-18         0                                  
HETATM    1  C   UNK     0       9.332  -6.206   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.998  -5.436   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.665  -5.436   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.998  -3.896   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.332  -3.126   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.665  -3.896   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.664  -3.126   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.331  -3.896   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.664  -6.206   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.332  -1.586   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.665  -0.816   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.464  -3.601   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.369  -2.356   0.000  0.00  0.00           C+0
HETATM   14  H   UNK     0       9.332  -4.666   0.000  0.00  0.00           H+0
HETATM   15  H   UNK     0      10.665  -2.356   0.000  0.00  0.00           H+0
HETATM   16  C   UNK     0      11.999  -3.126   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.999  -1.586   0.000  0.00  0.00           C+0
HETATM   18  H   UNK     0      11.999  -4.666   0.000  0.00  0.00           H+0
HETATM   19  C   UNK     0       7.998  -2.356   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.999  -0.046   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.464  -1.110   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.331  -5.436   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       3.997  -6.206   0.000  0.00  0.00           O+0
HETATM   24  H   UNK     0       7.991  -6.944   0.000  0.00  0.00           H+0
HETATM   25  O   UNK     0      13.940   0.355   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    9    4   24                                             
CONECT    3    1    6                                                       
CONECT    4    2    7    5   19                                             
CONECT    5    4   10   14    6                                             
CONECT    6    5    3   16   15                                             
CONECT    7    4    8                                                       
CONECT    8    7   22                                                       
CONECT    9    2   22                                                       
CONECT   10    5   11                                                       
CONECT   11   10   17                                                       
CONECT   12   16   13                                                       
CONECT   13   12   21                                                       
CONECT   14    5                                                            
CONECT   15    6                                                            
CONECT   16    6   12   17   18                                             
CONECT   17   11   16   21   20                                             
CONECT   18   16                                                            
CONECT   19    4                                                            
CONECT   20   17                                                            
CONECT   21   13   17   25                                                  
CONECT   22    8    9   23                                                  
CONECT   23   22                                                            
CONECT   24    2                                                            
CONECT   25   21                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   56    0
END

COMPND    HMDB0062608
HETATM    1  C1  UNL     1      -2.717   1.300  -0.622  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.511   0.305   0.490  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.795   0.866   1.659  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.339   1.055   1.501  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.374  -0.009   0.737  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.426  -0.412  -0.513  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.335  -1.398  -1.332  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.589  -0.730  -1.838  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.879   0.553  -1.104  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.256   1.016  -1.534  1.00  0.00           C  
HETATM   11  C11 UNL     1       4.280   0.294  -0.766  1.00  0.00           C  
HETATM   12  O1  UNL     1       5.462   0.566  -1.024  1.00  0.00           O  
HETATM   13  C12 UNL     1       4.033  -0.708   0.267  1.00  0.00           C  
HETATM   14  C13 UNL     1       2.711  -0.645   0.932  1.00  0.00           C  
HETATM   15  C14 UNL     1       1.775   0.397   0.399  1.00  0.00           C  
HETATM   16  C15 UNL     1       2.171   1.724   1.006  1.00  0.00           C  
HETATM   17  C16 UNL     1      -1.723  -0.918   0.011  1.00  0.00           C  
HETATM   18  C17 UNL     1      -2.641  -1.520  -0.969  1.00  0.00           C  
HETATM   19  C18 UNL     1      -4.015  -1.310  -0.351  1.00  0.00           C  
HETATM   20  C19 UNL     1      -3.824  -0.337   0.797  1.00  0.00           C  
HETATM   21  O2  UNL     1      -3.667  -1.058   1.993  1.00  0.00           O  
HETATM   22  H1  UNL     1      -3.702   1.807  -0.404  1.00  0.00           H  
HETATM   23  H2  UNL     1      -2.830   0.847  -1.611  1.00  0.00           H  
HETATM   24  H3  UNL     1      -1.969   2.119  -0.621  1.00  0.00           H  
HETATM   25  H4  UNL     1      -2.024   0.257   2.580  1.00  0.00           H  
HETATM   26  H5  UNL     1      -2.251   1.874   1.888  1.00  0.00           H  
HETATM   27  H6  UNL     1      -0.068   2.066   1.086  1.00  0.00           H  
HETATM   28  H7  UNL     1       0.109   1.066   2.539  1.00  0.00           H  
HETATM   29  H8  UNL     1       0.353  -0.938   1.380  1.00  0.00           H  
HETATM   30  H9  UNL     1      -0.655   0.499  -1.136  1.00  0.00           H  
HETATM   31  H10 UNL     1       0.536  -2.311  -0.755  1.00  0.00           H  
HETATM   32  H11 UNL     1      -0.275  -1.680  -2.199  1.00  0.00           H  
HETATM   33  H12 UNL     1       2.423  -1.432  -1.774  1.00  0.00           H  
HETATM   34  H13 UNL     1       1.486  -0.458  -2.920  1.00  0.00           H  
HETATM   35  H14 UNL     1       1.175   1.356  -1.406  1.00  0.00           H  
HETATM   36  H15 UNL     1       3.316   0.802  -2.637  1.00  0.00           H  
HETATM   37  H16 UNL     1       3.311   2.118  -1.432  1.00  0.00           H  
HETATM   38  H17 UNL     1       4.225  -1.720  -0.197  1.00  0.00           H  
HETATM   39  H18 UNL     1       4.822  -0.638   1.073  1.00  0.00           H  
HETATM   40  H19 UNL     1       2.783  -0.483   2.040  1.00  0.00           H  
HETATM   41  H20 UNL     1       2.212  -1.653   0.832  1.00  0.00           H  
HETATM   42  H21 UNL     1       1.957   1.795   2.082  1.00  0.00           H  
HETATM   43  H22 UNL     1       1.789   2.573   0.410  1.00  0.00           H  
HETATM   44  H23 UNL     1       3.296   1.796   0.922  1.00  0.00           H  
HETATM   45  H24 UNL     1      -1.588  -1.558   0.891  1.00  0.00           H  
HETATM   46  H25 UNL     1      -2.570  -1.142  -1.993  1.00  0.00           H  
HETATM   47  H26 UNL     1      -2.421  -2.625  -1.026  1.00  0.00           H  
HETATM   48  H27 UNL     1      -4.757  -0.948  -1.083  1.00  0.00           H  
HETATM   49  H28 UNL     1      -4.357  -2.280   0.088  1.00  0.00           H  
HETATM   50  H29 UNL     1      -4.633   0.403   0.864  1.00  0.00           H  
HETATM   51  H30 UNL     1      -3.901  -0.538   2.785  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   33   34
CONECT    9   10   15   35
CONECT   10   11   36   37
CONECT   11   12   12   13
CONECT   13   14   38   39
CONECT   14   15   40   41
CONECT   15   16
CONECT   16   42   43   44
CONECT   17   18   45
CONECT   18   19   46   47
CONECT   19   20   48   49
CONECT   20   21   50
CONECT   21   51
END

HMDB0062608
     RDKit          3D
5beta-Dihydroepitestosterone
 51 54  0  0  0  0  0  0  0  0999 V2000
   -2.7170    1.2999   -0.6221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5109    0.3051    0.4899 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7949    0.8662    1.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3392    1.0545    1.5009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3740   -0.0086    0.7365 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4258   -0.4121   -0.5132 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3350   -1.3982   -1.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5892   -0.7302   -1.8383 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8788    0.5531   -1.1045 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2558    1.0156   -1.5345 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2801    0.2935   -0.7656 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4620    0.5662   -1.0235 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0331   -0.7083    0.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7114   -0.6453    0.9318 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7747    0.3971    0.3992 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1714    1.7243    1.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7227   -0.9184    0.0106 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6414   -1.5199   -0.9692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0150   -1.3104   -0.3514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8239   -0.3371    0.7968 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6665   -1.0584    1.9934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7022    1.8075   -0.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8300    0.8467   -1.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9694    2.1186   -0.6209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0237    0.2573    2.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2508    1.8742    1.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0676    2.0657    1.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1089    1.0656    2.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3529   -0.9382    1.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6546    0.4988   -1.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5361   -2.3112   -0.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2745   -1.6799   -2.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230   -1.4319   -1.7740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4860   -0.4581   -2.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1747    1.3557   -1.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3158    0.8016   -2.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3111    2.1178   -1.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2252   -1.7202   -0.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8218   -0.6382    1.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7827   -0.4830    2.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2120   -1.6526    0.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9574    1.7955    2.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7886    2.5728    0.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2958    1.7956    0.9221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5882   -1.5581    0.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5700   -1.1416   -1.9931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4210   -2.6251   -1.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7569   -0.9481   -1.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3571   -2.2805    0.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6330    0.4026    0.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9013   -0.5379    2.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  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  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  1  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  1
  6 30  1  6
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  6
 10 36  1  0
 10 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  1
 18 46  1  0
 18 47  1  0
 19 48  1  0
 19 49  1  0
 20 50  1  1
 21 51  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(5beta)-17alpha-Hydroxyandrostan-3-one	ChEBI
(5b)-17a-Hydroxyandrostan-3-one	Generator
5b-Dihydroepitestosterone	Generator
17Α-hydroxy-5β-androstan-3-one	HMDB
(5Β,17α)-17-hydroxyandrostan-3-one	HMDB
5Β-androstan-17α-ol-3-one	HMDB
5Β-androstan-3-one-17α-ol	HMDB
17alpha-Hydroxy-5beta-androstan-3-one	HMDB
(5beta,17alpha)-17-Hydroxyandrostan-3-one	HMDB
5beta-Androstan-17alpha-ol-3-one	HMDB
5beta-Androstan-3-one-17alpha-ol	HMDB

Chemical Formula

C₁₉H₃₀O₂

Average Molecular Weight

290.447

Monoisotopic Molecular Weight

290.224580206

IUPAC Name

(1S,2S,10R,11S,14R,15S)-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-one

Traditional Name

(1S,2S,10R,11S,14R,15S)-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-one

CAS Registry Number

5692-03-5

SMILES

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

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/h12,14-17,21H,3-11H2,1-2H3/t12-,14+,15+,16+,17-,18+,19+/m1/s1

InChI Key

NVKAWKQGWWIWPM-BNFYIPGJSA-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-oxosteroid
3-oxo-5-beta-steroid
17-hydroxysteroid
Oxosteroid
Hydroxysteroid
Cyclic alcohol
Cyclic ketone
Secondary alcohol
Ketone
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

3-oxo steroid (CHEBI:86377 )
17alpha-hydroxy steroid (CHEBI:86377 )
androstanoid (CHEBI:86377 )

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	0.01 g/l	ALOGPS
LogP	3.37	ALOGPS

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.37	ALOGPS
logP	3.41	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	19.38	ChemAxon
pKa (Strongest Basic)	-0.88	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	83.6 m³·mol⁻¹	ChemAxon
Polarizability	34.58 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]+	170.047	31661259
DarkChem	[M-H]-	166.177	31661259
DeepCCS	[M-2H]-	208.245	30932474
DeepCCS	[M+Na]+	182.678	30932474
AllCCS	[M+H]+	175.3	32859911
AllCCS	[M+H-H2O]+	172.3	32859911
AllCCS	[M+NH4]+	178.1	32859911
AllCCS	[M+Na]+	178.9	32859911
AllCCS	[M-H]-	179.0	32859911
AllCCS	[M+Na-2H]-	179.1	32859911
AllCCS	[M+HCOO]-	179.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5beta-Dihydroepitestosterone	[H][C@@]12CC[C@@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@]2([H])CC(=O)CC[C@]12C	2538.5	Standard polar	33892256
5beta-Dihydroepitestosterone	[H][C@@]12CC[C@@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@]2([H])CC(=O)CC[C@]12C	2461.6	Standard non polar	33892256
5beta-Dihydroepitestosterone	[H][C@@]12CC[C@@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@]2([H])CC(=O)CC[C@]12C	2646.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5beta-Dihydroepitestosterone,1TMS,isomer #1	C[C@]12CCC(=O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@H]2O[Si](C)(C)C	2624.6	Semi standard non polar	33892256
5beta-Dihydroepitestosterone,1TMS,isomer #2	C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CC(O[Si](C)(C)C)=CC[C@]34C)[C@@H]1CC[C@H]2O	2596.3	Semi standard non polar	33892256
5beta-Dihydroepitestosterone,1TMS,isomer #3	C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C=C(O[Si](C)(C)C)CC[C@]34C)[C@@H]1CC[C@H]2O	2578.9	Semi standard non polar	33892256
5beta-Dihydroepitestosterone,2TMS,isomer #1	C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C=C(O[Si](C)(C)C)CC[C@]34C)[C@@H]1CC[C@H]2O[Si](C)(C)C	2624.6	Semi standard non polar	33892256
5beta-Dihydroepitestosterone,2TMS,isomer #1	C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C=C(O[Si](C)(C)C)CC[C@]34C)[C@@H]1CC[C@H]2O[Si](C)(C)C	2620.3	Standard non polar	33892256
5beta-Dihydroepitestosterone,2TMS,isomer #1	C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C=C(O[Si](C)(C)C)CC[C@]34C)[C@@H]1CC[C@H]2O[Si](C)(C)C	2972.9	Standard polar	33892256
5beta-Dihydroepitestosterone,2TMS,isomer #2	C[C@]12CC=C(O[Si](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@H]2O[Si](C)(C)C	2624.0	Semi standard non polar	33892256
5beta-Dihydroepitestosterone,2TMS,isomer #2	C[C@]12CC=C(O[Si](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@H]2O[Si](C)(C)C	2602.3	Standard non polar	33892256
5beta-Dihydroepitestosterone,2TMS,isomer #2	C[C@]12CC=C(O[Si](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@H]2O[Si](C)(C)C	2972.3	Standard polar	33892256
5beta-Dihydroepitestosterone,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	2887.8	Semi standard non polar	33892256
5beta-Dihydroepitestosterone,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@H]4O)[C@@H]3CC[C@@H]2C1	2864.9	Semi standard non polar	33892256
5beta-Dihydroepitestosterone,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=C[C@H]2CC[C@H]3[C@@H]4CC[C@@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1	2823.1	Semi standard non polar	33892256
5beta-Dihydroepitestosterone,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@H]4O[Si](C)(C)C(C)(C)C)[C@@H]3CC[C@@H]2C1	3175.7	Semi standard non polar	33892256
5beta-Dihydroepitestosterone,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@H]4O[Si](C)(C)C(C)(C)C)[C@@H]3CC[C@@H]2C1	2999.3	Standard non polar	33892256
5beta-Dihydroepitestosterone,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@H]4O[Si](C)(C)C(C)(C)C)[C@@H]3CC[C@@H]2C1	3215.1	Standard polar	33892256
5beta-Dihydroepitestosterone,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=C[C@H]2CC[C@H]3[C@@H]4CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1	3163.3	Semi standard non polar	33892256
5beta-Dihydroepitestosterone,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=C[C@H]2CC[C@H]3[C@@H]4CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1	3059.2	Standard non polar	33892256
5beta-Dihydroepitestosterone,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=C[C@H]2CC[C@H]3[C@@H]4CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1	3215.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 5beta-Dihydroepitestosterone 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 - 5beta-Dihydroepitestosterone 10V, Positive-QTOF	splash10-00dl-0090000000-5ac5c092c08dd1ca346c	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5beta-Dihydroepitestosterone 20V, Positive-QTOF	splash10-022c-0290000000-3954c8241fb2251f2168	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5beta-Dihydroepitestosterone 40V, Positive-QTOF	splash10-002b-1590000000-a1c2762cf085dae45655	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5beta-Dihydroepitestosterone 10V, Negative-QTOF	splash10-000i-0090000000-a38b8e3b2609636bc28f	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5beta-Dihydroepitestosterone 20V, Negative-QTOF	splash10-000i-0090000000-e710eabbb2b0e3bd903a	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5beta-Dihydroepitestosterone 40V, Negative-QTOF	splash10-05fu-1090000000-2b80df97489077fba002	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5beta-Dihydroepitestosterone 10V, Negative-QTOF	splash10-000i-0090000000-c8c452fd99c6bb4f3631	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5beta-Dihydroepitestosterone 20V, Negative-QTOF	splash10-000i-0090000000-c8c452fd99c6bb4f3631	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5beta-Dihydroepitestosterone 40V, Negative-QTOF	splash10-000i-0090000000-20b22a4e3152e3639e64	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5beta-Dihydroepitestosterone 10V, Positive-QTOF	splash10-0006-0090000000-48f400d66433b81d9a66	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5beta-Dihydroepitestosterone 20V, Positive-QTOF	splash10-0aba-1950000000-acfc6238e1a13c48e859	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5beta-Dihydroepitestosterone 40V, Positive-QTOF	splash10-066s-2900000000-1bc41566c7dc5d14c903	2021-09-22	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

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

5323933

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6951009

PDB ID

Not Available

ChEBI ID

86377

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

Not Available

Showing metabocard for 5beta-Dihydroepitestosterone (HMDB0062608)

MOL for HMDB0062608 (5beta-Dihydroepitestosterone)

3D MOL for HMDB0062608 (5beta-Dihydroepitestosterone)

3D SDF for HMDB0062608 (5beta-Dihydroepitestosterone)

3D-SDF for HMDB0062608 (5beta-Dihydroepitestosterone)

PDB for HMDB0062608 (5beta-Dihydroepitestosterone)

3D PDB for HMDB0062608 (5beta-Dihydroepitestosterone)

SMILES for HMDB0062608 (5beta-Dihydroepitestosterone)

INCHI for HMDB0062608 (5beta-Dihydroepitestosterone)

Structure for HMDB0062608 (5beta-Dihydroepitestosterone)

3D Structure for HMDB0062608 (5beta-Dihydroepitestosterone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra