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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2009-07-25 00:04:45 UTC

Update Date

2022-03-07 02:51:27 UTC

HMDB ID

HMDB0012654

Secondary Accession Numbers

HMDB12654

Metabolite Identification

Common Name

2beta-Hydroxytestosterone

Description

2beta-Hydroxytestosterone 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 a significant number of articles have been published on 2beta-Hydroxytestosterone.

Structure

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

HMDB0012654
     RDKit          3D
2beta-Hydroxytestosterone
 50 53  0  0  0  0  0  0  0  0999 V2000
   -2.9640    1.5504   -0.6567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4176    0.4751    0.2533 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6063    1.0814    1.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2735    1.5233    0.7324 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4414    0.2729    0.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3032   -0.4806   -0.7211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0234    0.0711   -2.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4303   -0.0575   -2.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1621   -0.4147   -1.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9673   -1.4414   -1.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6556   -1.7590    0.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4930   -2.7034    0.0666 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4053   -1.0160    1.2807 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6490   -0.8567    1.9370 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7655    0.3058    1.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8751    0.4803   -0.0486 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1030    1.9044   -0.5793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7502   -0.6384   -0.4583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9316   -1.8345    0.4763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0366   -1.4787    1.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6359   -0.2298    0.8686 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5254   -0.5900   -0.1575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7682    1.3357   -1.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5434    2.5504   -0.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0670    1.6734   -0.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1431    1.9108    1.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3427    0.2753    2.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3018    2.1158    1.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5562    2.1305   -0.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4491   -0.3949    1.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1493   -1.5175   -0.7414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5770   -0.6269   -2.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4514    1.0579   -2.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7887    0.9586   -2.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6319   -0.8008   -3.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1313   -2.0516   -2.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8122   -1.6786    1.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754   -0.3333    2.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1469    0.5005    2.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5655    1.1018    1.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3944    2.5946    0.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9544    1.8955   -1.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2382    2.2947   -1.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2672   -0.8569   -1.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9631   -2.0326    1.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1527   -2.7424   -0.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6244   -1.3265    2.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7877   -2.3025    1.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1405    0.4086    1.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2342   -0.3035   -1.0393 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  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  6
  6 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 18  2  1  0
 21  2  1  0
 16  5  1  0
 16  9  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
 10 36  1  0
 13 37  1  1
 14 38  1  0
 15 39  1  0
 15 40  1  0
 17 41  1  0
 17 42  1  0
 17 43  1  0
 18 44  1  0
 19 45  1  0
 19 46  1  0
 20 47  1  0
 20 48  1  0
 21 49  1  1
 22 50  1  0
M  END

  Mrv0541 02251208092D          

 22 25  0  0  1  0            999 V2000
   14.3314  -10.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1798  -11.2401    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4692  -10.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7506  -11.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7438  -12.0525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4544  -12.4716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4473  -13.2960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7293  -13.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0184  -13.2840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3004  -13.6902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5897  -13.2711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8717  -13.6773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5965  -12.4461    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8860  -12.0279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3146  -12.0398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0258  -12.4587    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0403  -11.5047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1730  -12.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9551  -12.3267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4461  -11.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9668  -10.9922    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.2697  -10.1837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2 18  1  0  0  0  0
  2 21  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0012654

> <DATABASE_NAME>
hmdb

> <SMILES>
C[C@]12CCC3C(CCC4=CC(=O)[C@@H](O)C[C@]34C)C1CC[C@@H]2O

> <INCHI_IDENTIFIER>
InChI=1S/C19H28O3/c1-18-8-7-14-12(13(18)5-6-17(18)22)4-3-11-9-15(20)16(21)10-19(11,14)2/h9,12-14,16-17,21-22H,3-8,10H2,1-2H3/t12?,13?,14?,16-,17-,18-,19-/m0/s1

> <INCHI_KEY>
ZOIPFFUVGMVQGE-MYLKINFHSA-N

> <FORMULA>
C19H28O3

> <MOLECULAR_WEIGHT>
304.4238

> <EXACT_MASS>
304.203844762

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
34.91793718629539

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,4S,14S,15S)-4,14-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one

> <ALOGPS_LOGP>
2.18

> <JCHEM_LOGP>
2.494357377

> <ALOGPS_LOGS>
-3.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.151645304922337

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.38481347059577

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8839825042993489

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
85.92199999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.62e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,4S,14S,15S)-4,14-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0012654
     RDKit          3D
2beta-Hydroxytestosterone
 50 53  0  0  0  0  0  0  0  0999 V2000
   -2.9640    1.5504   -0.6567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4176    0.4751    0.2533 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6063    1.0814    1.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2735    1.5233    0.7324 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4414    0.2729    0.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3032   -0.4806   -0.7211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0234    0.0711   -2.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4303   -0.0575   -2.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1621   -0.4147   -1.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9673   -1.4414   -1.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6556   -1.7590    0.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4930   -2.7034    0.0666 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4053   -1.0160    1.2807 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6490   -0.8567    1.9370 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7655    0.3058    1.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8751    0.4803   -0.0486 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1030    1.9044   -0.5793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7502   -0.6384   -0.4583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9316   -1.8345    0.4763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0366   -1.4787    1.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6359   -0.2298    0.8686 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5254   -0.5900   -0.1575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7682    1.3357   -1.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5434    2.5504   -0.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0670    1.6734   -0.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1431    1.9108    1.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3427    0.2753    2.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3018    2.1158    1.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5562    2.1305   -0.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4491   -0.3949    1.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1493   -1.5175   -0.7414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5770   -0.6269   -2.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4514    1.0579   -2.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7887    0.9586   -2.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6319   -0.8008   -3.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1313   -2.0516   -2.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8122   -1.6786    1.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754   -0.3333    2.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1469    0.5005    2.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5655    1.1018    1.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3944    2.5946    0.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9544    1.8955   -1.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2382    2.2947   -1.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2672   -0.8569   -1.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9631   -2.0326    1.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1527   -2.7424   -0.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6244   -1.3265    2.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7877   -2.3025    1.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1405    0.4086    1.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2342   -0.3035   -1.0393 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  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  6
  6 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 18  2  1  0
 21  2  1  0
 16  5  1  0
 16  9  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
 10 36  1  0
 13 37  1  1
 14 38  1  0
 15 39  1  0
 15 40  1  0
 17 41  1  0
 17 42  1  0
 17 43  1  0
 18 44  1  0
 19 45  1  0
 19 46  1  0
 20 47  1  0
 20 48  1  0
 21 49  1  1
 22 50  1  0
M  END

HEADER    PROTEIN                                 25-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-FEB-12         0                                  
HETATM    1  C   UNK     0      26.752 -19.467   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      26.469 -20.982   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      25.143 -20.199   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      23.801 -20.958   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      23.788 -22.498   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      25.115 -23.280   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      25.102 -24.819   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      23.761 -25.578   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      22.434 -24.797   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      21.094 -25.555   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      19.767 -24.773   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      18.427 -25.531   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      19.780 -23.233   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      18.454 -22.452   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      21.121 -22.474   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      22.448 -23.256   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      22.475 -21.475   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      26.456 -22.522   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      27.916 -23.010   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      28.833 -21.772   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      27.938 -20.519   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      28.503 -19.010   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   18   21                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   16                                                  
CONECT    6    5    7   18                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   16                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16    5    9   15   17                                             
CONECT   17   16                                                            
CONECT   18    2    6   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21    2   20   22                                                  
CONECT   22   21                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   50    0
END

COMPND    HMDB0012654
HETATM    1  C1  UNL     1      -2.964   1.550  -0.657  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.418   0.475   0.253  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.606   1.081   1.354  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.273   1.523   0.732  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.441   0.273   0.343  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.303  -0.481  -0.721  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.023   0.071  -2.119  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.430  -0.058  -2.469  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.162  -0.415  -1.198  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.967  -1.441  -1.181  1.00  0.00           C  
HETATM   11  C11 UNL     1       3.656  -1.759   0.054  1.00  0.00           C  
HETATM   12  O1  UNL     1       4.493  -2.703   0.067  1.00  0.00           O  
HETATM   13  C12 UNL     1       3.405  -1.016   1.281  1.00  0.00           C  
HETATM   14  O2  UNL     1       4.649  -0.857   1.937  1.00  0.00           O  
HETATM   15  C13 UNL     1       2.765   0.306   1.123  1.00  0.00           C  
HETATM   16  C14 UNL     1       1.875   0.480  -0.049  1.00  0.00           C  
HETATM   17  C15 UNL     1       2.103   1.904  -0.579  1.00  0.00           C  
HETATM   18  C16 UNL     1      -1.750  -0.638  -0.458  1.00  0.00           C  
HETATM   19  C17 UNL     1      -1.932  -1.835   0.476  1.00  0.00           C  
HETATM   20  C18 UNL     1      -3.037  -1.479   1.418  1.00  0.00           C  
HETATM   21  C19 UNL     1      -3.636  -0.230   0.869  1.00  0.00           C  
HETATM   22  O3  UNL     1      -4.525  -0.590  -0.158  1.00  0.00           O  
HETATM   23  H1  UNL     1      -2.768   1.336  -1.719  1.00  0.00           H  
HETATM   24  H2  UNL     1      -2.543   2.550  -0.342  1.00  0.00           H  
HETATM   25  H3  UNL     1      -4.067   1.673  -0.562  1.00  0.00           H  
HETATM   26  H4  UNL     1      -2.143   1.911   1.815  1.00  0.00           H  
HETATM   27  H5  UNL     1      -1.343   0.275   2.070  1.00  0.00           H  
HETATM   28  H6  UNL     1       0.302   2.116   1.451  1.00  0.00           H  
HETATM   29  H7  UNL     1      -0.556   2.131  -0.153  1.00  0.00           H  
HETATM   30  H8  UNL     1       0.449  -0.395   1.254  1.00  0.00           H  
HETATM   31  H9  UNL     1       0.149  -1.518  -0.741  1.00  0.00           H  
HETATM   32  H10 UNL     1      -0.577  -0.627  -2.813  1.00  0.00           H  
HETATM   33  H11 UNL     1      -0.451   1.058  -2.280  1.00  0.00           H  
HETATM   34  H12 UNL     1       1.789   0.959  -2.757  1.00  0.00           H  
HETATM   35  H13 UNL     1       1.632  -0.801  -3.244  1.00  0.00           H  
HETATM   36  H14 UNL     1       3.131  -2.052  -2.053  1.00  0.00           H  
HETATM   37  H15 UNL     1       2.812  -1.679   1.976  1.00  0.00           H  
HETATM   38  H16 UNL     1       4.575  -0.333   2.753  1.00  0.00           H  
HETATM   39  H17 UNL     1       2.147   0.501   2.049  1.00  0.00           H  
HETATM   40  H18 UNL     1       3.565   1.102   1.174  1.00  0.00           H  
HETATM   41  H19 UNL     1       2.394   2.595   0.229  1.00  0.00           H  
HETATM   42  H20 UNL     1       2.954   1.895  -1.310  1.00  0.00           H  
HETATM   43  H21 UNL     1       1.238   2.295  -1.109  1.00  0.00           H  
HETATM   44  H22 UNL     1      -2.267  -0.857  -1.409  1.00  0.00           H  
HETATM   45  H23 UNL     1      -0.963  -2.033   1.016  1.00  0.00           H  
HETATM   46  H24 UNL     1      -2.153  -2.742  -0.104  1.00  0.00           H  
HETATM   47  H25 UNL     1      -2.624  -1.326   2.441  1.00  0.00           H  
HETATM   48  H26 UNL     1      -3.788  -2.303   1.491  1.00  0.00           H  
HETATM   49  H27 UNL     1      -4.140   0.409   1.598  1.00  0.00           H  
HETATM   50  H28 UNL     1      -4.234  -0.303  -1.039  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3   18   21
CONECT    3    4   26   27
CONECT    4    5   28   29
CONECT    5    6   16   30
CONECT    6    7   18   31
CONECT    7    8   32   33
CONECT    8    9   34   35
CONECT    9   10   10   16
CONECT   10   11   36
CONECT   11   12   12   13
CONECT   13   14   15   37
CONECT   14   38
CONECT   15   16   39   40
CONECT   16   17
CONECT   17   41   42   43
CONECT   18   19   44
CONECT   19   20   45   46
CONECT   20   21   47   48
CONECT   21   22   49
CONECT   22   50
END

HMDB0012654
     RDKit          3D
2beta-Hydroxytestosterone
 50 53  0  0  0  0  0  0  0  0999 V2000
   -2.9640    1.5504   -0.6567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4176    0.4751    0.2533 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6063    1.0814    1.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2735    1.5233    0.7324 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4414    0.2729    0.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3032   -0.4806   -0.7211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0234    0.0711   -2.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4303   -0.0575   -2.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1621   -0.4147   -1.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9673   -1.4414   -1.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6556   -1.7590    0.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4930   -2.7034    0.0666 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4053   -1.0160    1.2807 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6490   -0.8567    1.9370 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7655    0.3058    1.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8751    0.4803   -0.0486 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1030    1.9044   -0.5793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7502   -0.6384   -0.4583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9316   -1.8345    0.4763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0366   -1.4787    1.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6359   -0.2298    0.8686 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5254   -0.5900   -0.1575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7682    1.3357   -1.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5434    2.5504   -0.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0670    1.6734   -0.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1431    1.9108    1.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3427    0.2753    2.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3018    2.1158    1.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5562    2.1305   -0.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4491   -0.3949    1.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1493   -1.5175   -0.7414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5770   -0.6269   -2.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4514    1.0579   -2.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7887    0.9586   -2.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6319   -0.8008   -3.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1313   -2.0516   -2.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8122   -1.6786    1.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754   -0.3333    2.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1469    0.5005    2.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5655    1.1018    1.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3944    2.5946    0.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9544    1.8955   -1.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2382    2.2947   -1.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2672   -0.8569   -1.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9631   -2.0326    1.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1527   -2.7424   -0.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6244   -1.3265    2.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7877   -2.3025    1.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1405    0.4086    1.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2342   -0.3035   -1.0393 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  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  6
  6 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 18  2  1  0
 21  2  1  0
 16  5  1  0
 16  9  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
 10 36  1  0
 13 37  1  1
 14 38  1  0
 15 39  1  0
 15 40  1  0
 17 41  1  0
 17 42  1  0
 17 43  1  0
 18 44  1  0
 19 45  1  0
 19 46  1  0
 20 47  1  0
 20 48  1  0
 21 49  1  1
 22 50  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2b-Hydroxytestosterone	Generator
2Β-hydroxytestosterone	Generator
2beta,17beta-Dihydroxyandrost-4-en-3-one	HMDB
(2beta,17beta)-2,17-Dihydroxyandrost-4-en-3-one	ChEBI
(2b,17b)-2,17-Dihydroxyandrost-4-en-3-one	Generator
(2Β,17β)-2,17-dihydroxyandrost-4-en-3-one	Generator

Chemical Formula

C₁₉H₂₈O₃

Average Molecular Weight

304.4238

Monoisotopic Molecular Weight

304.203844762

IUPAC Name

(2R,4S,14S,15S)-4,14-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one

Traditional Name

(2R,4S,14S,15S)-4,14-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one

CAS Registry Number

10390-14-4

SMILES

C[C@]12CCC3C(CCC4=CC(=O)[C@@H](O)C[C@]34C)C1CC[C@@H]2O

InChI Identifier

InChI=1S/C19H28O3/c1-18-8-7-14-12(13(18)5-6-17(18)22)4-3-11-9-15(20)16(21)10-19(11,14)2/h9,12-14,16-17,21-22H,3-8,10H2,1-2H3/t12?,13?,14?,16-,17-,18-,19-/m0/s1

InChI Key

ZOIPFFUVGMVQGE-MYLKINFHSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as androgens and derivatives. These are 3-hydroxylated C19 steroid hormones. They are known to favor the development of masculine characteristics. They also show profound effects on scalp and body hair in humans.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Androstane steroids

Direct Parent

Androgens and derivatives

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0012654)

Tissue

Nervous tissue

Hepatic tissue (HMDB: HMDB0012654)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0012654)

Source

Endogenous

Endogenous (HMDB: HMDB0012654)

Animal

Animal (HMDB: HMDB0012654)

Exogenous

Food

Food (HMDB: HMDB0012654)

Exogenous (HMDB: HMDB0012654)

Process

Role

Biological role

Membrane stabilizer (HMDB: HMDB0012654)

Molecular messenger

Signaling molecule (HMDB: HMDB0012654)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0012654)

Physical Properties

State

Solid

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.086 g/L	ALOGPS
logP	2.18	ALOGPS
logP	2.49	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	13.38	ChemAxon
pKa (Strongest Basic)	-0.88	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	85.92 m³·mol⁻¹	ChemAxon
Polarizability	34.92 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	170.729	31661259
DarkChem	[M-H]-	166.862	31661259
DeepCCS	[M-2H]-	207.139	30932474
DeepCCS	[M+Na]+	182.367	30932474
AllCCS	[M+H]+	177.9	32859911
AllCCS	[M+H-H2O]+	174.8	32859911
AllCCS	[M+NH4]+	180.7	32859911
AllCCS	[M+Na]+	181.5	32859911
AllCCS	[M-H]-	180.5	32859911
AllCCS	[M+Na-2H]-	180.6	32859911
AllCCS	[M+HCOO]-	180.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2beta-Hydroxytestosterone	C[C@]12CCC3C(CCC4=CC(=O)[C@@H](O)C[C@]34C)C1CC[C@@H]2O	3479.7	Standard polar	33892256
2beta-Hydroxytestosterone	C[C@]12CCC3C(CCC4=CC(=O)[C@@H](O)C[C@]34C)C1CC[C@@H]2O	2667.8	Standard non polar	33892256
2beta-Hydroxytestosterone	C[C@]12CCC3C(CCC4=CC(=O)[C@@H](O)C[C@]34C)C1CC[C@@H]2O	2834.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2beta-Hydroxytestosterone,1TMS,isomer #1	C[C@]12CCC3C(CCC4=CC(=O)[C@@H](O[Si](C)(C)C)C[C@@]43C)C1CC[C@@H]2O	2888.2	Semi standard non polar	33892256
2beta-Hydroxytestosterone,1TMS,isomer #2	C[C@]12CCC3C(CCC4=CC(=O)[C@@H](O)C[C@@]43C)C1CC[C@@H]2O[Si](C)(C)C	2870.4	Semi standard non polar	33892256
2beta-Hydroxytestosterone,1TMS,isomer #3	C[C@]12CCC3C(CCC4=CC(O[Si](C)(C)C)=C(O)C[C@@]43C)C1CC[C@@H]2O	2835.5	Semi standard non polar	33892256
2beta-Hydroxytestosterone,2TMS,isomer #1	C[C@]12CCC3C(CCC4=CC(=O)[C@@H](O[Si](C)(C)C)C[C@@]43C)C1CC[C@@H]2O[Si](C)(C)C	2934.7	Semi standard non polar	33892256
2beta-Hydroxytestosterone,2TMS,isomer #2	C[C@]12CCC3C(CCC4=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C[C@@]43C)C1CC[C@@H]2O	2897.5	Semi standard non polar	33892256
2beta-Hydroxytestosterone,2TMS,isomer #3	C[C@]12CCC3C(CCC4=CC(O[Si](C)(C)C)=C(O)C[C@@]43C)C1CC[C@@H]2O[Si](C)(C)C	2878.9	Semi standard non polar	33892256
2beta-Hydroxytestosterone,3TMS,isomer #1	C[C@]12CCC3C(CCC4=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C[C@@]43C)C1CC[C@@H]2O[Si](C)(C)C	2902.2	Semi standard non polar	33892256
2beta-Hydroxytestosterone,3TMS,isomer #1	C[C@]12CCC3C(CCC4=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C[C@@]43C)C1CC[C@@H]2O[Si](C)(C)C	2825.0	Standard non polar	33892256
2beta-Hydroxytestosterone,3TMS,isomer #1	C[C@]12CCC3C(CCC4=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C[C@@]43C)C1CC[C@@H]2O[Si](C)(C)C	3108.6	Standard polar	33892256
2beta-Hydroxytestosterone,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H]1C[C@@]2(C)C(=CC1=O)CCC1C3CC[C@H](O)[C@@]3(C)CCC12	3131.6	Semi standard non polar	33892256
2beta-Hydroxytestosterone,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@H]1CCC2C3CCC4=CC(=O)[C@@H](O)C[C@]4(C)C3CC[C@@]21C	3124.4	Semi standard non polar	33892256
2beta-Hydroxytestosterone,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=C(O)C[C@@]2(C)C(=C1)CCC1C3CC[C@H](O)[C@@]3(C)CCC12	3107.7	Semi standard non polar	33892256
2beta-Hydroxytestosterone,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H]1C[C@@]2(C)C(=CC1=O)CCC1C3CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@]3(C)CCC12	3395.6	Semi standard non polar	33892256
2beta-Hydroxytestosterone,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=C(O[Si](C)(C)C(C)(C)C)C[C@@]2(C)C(=C1)CCC1C3CC[C@H](O)[C@@]3(C)CCC12	3383.5	Semi standard non polar	33892256
2beta-Hydroxytestosterone,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=C(O)C[C@@]2(C)C(=C1)CCC1C3CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@]3(C)CCC12	3389.8	Semi standard non polar	33892256
2beta-Hydroxytestosterone,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=C(O[Si](C)(C)C(C)(C)C)C[C@@]2(C)C(=C1)CCC1C3CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@]3(C)CCC12	3597.3	Semi standard non polar	33892256
2beta-Hydroxytestosterone,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=C(O[Si](C)(C)C(C)(C)C)C[C@@]2(C)C(=C1)CCC1C3CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@]3(C)CCC12	3463.0	Standard non polar	33892256
2beta-Hydroxytestosterone,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=C(O[Si](C)(C)C(C)(C)C)C[C@@]2(C)C(=C1)CCC1C3CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@]3(C)CCC12	3427.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2beta-Hydroxytestosterone GC-MS (Non-derivatized) - 70eV, Positive	splash10-06tr-0090000000-93feb7910c1e396c092b	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2beta-Hydroxytestosterone GC-MS (2 TMS) - 70eV, Positive	splash10-001i-2126900000-cf47d15811074f7c973b	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2beta-Hydroxytestosterone 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 - 2beta-Hydroxytestosterone 10V, Positive-QTOF	splash10-052r-0095000000-7d623030e842523cafc7	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2beta-Hydroxytestosterone 20V, Positive-QTOF	splash10-052r-0291000000-b29cac7b690c6c33cf51	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2beta-Hydroxytestosterone 40V, Positive-QTOF	splash10-014i-2690000000-bd1b114b7ff896193681	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2beta-Hydroxytestosterone 10V, Negative-QTOF	splash10-0udi-0029000000-700ebc21b92a71a64c72	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2beta-Hydroxytestosterone 20V, Negative-QTOF	splash10-0udi-0069000000-be673318728b32ca2103	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2beta-Hydroxytestosterone 40V, Negative-QTOF	splash10-059i-0090000000-07a70e8a129d627cfc4b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2beta-Hydroxytestosterone 10V, Negative-QTOF	splash10-0udi-0009000000-93986d59045cc7fce551	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2beta-Hydroxytestosterone 20V, Negative-QTOF	splash10-0udi-0019000000-54ea199666a97e3bd8fd	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2beta-Hydroxytestosterone 40V, Negative-QTOF	splash10-0udi-0198000000-23a4ea48af58336ac690	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2beta-Hydroxytestosterone 10V, Positive-QTOF	splash10-0a4r-0098000000-365145127852ced52ca3	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2beta-Hydroxytestosterone 20V, Positive-QTOF	splash10-00n0-0690000000-ba69b477f93c00c7a0fe	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2beta-Hydroxytestosterone 40V, Positive-QTOF	splash10-00ov-2910000000-f31ad1555ee7e868b72d	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB029166

KNApSAcK ID

Not Available

Chemspider ID

10337029

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53481514

PDB ID

Not Available

ChEBI ID

137077

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 2beta-Hydroxytestosterone (HMDB0012654)

MOL for HMDB0012654 (2beta-Hydroxytestosterone)

3D MOL for HMDB0012654 (2beta-Hydroxytestosterone)

3D SDF for HMDB0012654 (2beta-Hydroxytestosterone)

3D-SDF for HMDB0012654 (2beta-Hydroxytestosterone)

PDB for HMDB0012654 (2beta-Hydroxytestosterone)

3D PDB for HMDB0012654 (2beta-Hydroxytestosterone)

SMILES for HMDB0012654 (2beta-Hydroxytestosterone)

INCHI for HMDB0012654 (2beta-Hydroxytestosterone)

Structure for HMDB0012654 (2beta-Hydroxytestosterone)

3D Structure for HMDB0012654 (2beta-Hydroxytestosterone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra