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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:01:51 UTC

Update Date

2021-09-26 22:56:27 UTC

HMDB ID

HMDB0247012

Secondary Accession Numbers

None

Metabolite Identification

Common Name

5alpha-Androstane-3beta,7alpha,17beta-triol

Description

5alpha-Androstane-3beta,7alpha,17beta-triol, also known as 5α-androstane-3β,7α,17β-triol, 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 5alpha-Androstane-3beta,7alpha,17beta-triol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 5alpha-androstane-3beta,7alpha,17beta-triol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 5alpha-Androstane-3beta,7alpha,17beta-triol 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

HMDB0248412
     RDKit          3D
Androstane-3,7,17-triol
 54 57  0  0  0  0  0  0  0  0999 V2000
   -2.6416    0.7149    1.6781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6070    0.6103    0.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9425    1.7187   -0.5202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4687    1.6361   -0.6252 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1157    0.4632    0.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5635   -0.8276   -0.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0018   -1.3533   -1.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3234   -0.5017   -2.5025 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4718   -1.5339   -1.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2092   -0.2382   -1.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6342   -0.5895   -0.9410 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3493   -0.4566    0.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4140    0.4868    0.2505 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5297   -0.2212    1.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0555   -0.3250    1.3805 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5987    0.4329    0.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0483    1.8767    0.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0156   -0.6841   -0.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8862   -1.6963    0.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2634   -1.0557    0.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0469    0.3661   -0.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9312    1.2572    0.2879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1961    1.6745    2.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6960    0.7404    2.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1759   -0.1524    2.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3578    1.7250   -1.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3208    2.6852   -0.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0707    2.5777   -0.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0657    1.6618   -1.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1672    0.7107    1.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3087   -1.5504    0.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4623   -2.3383   -1.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0809   -0.7949   -3.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8298   -1.8621   -2.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7566   -2.3328   -0.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9714    0.4444   -1.9056 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8662   -1.6125   -1.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1730    0.0706   -1.6958 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9404   -1.4036    0.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1000    0.1551   -0.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7872   -0.9237    2.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8053    0.7899    1.9935 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5596    0.0147    2.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8219   -1.4100    1.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1194    1.9796    0.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8842    2.4282   -0.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5037    2.3172    1.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3203   -0.6836   -1.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8439   -2.6332   -0.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6107   -1.9608    1.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7474   -0.9804    1.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9050   -1.6054   -0.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0791    0.4224   -1.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4484    1.7671   -0.3933 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
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
  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 10  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
  8 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 13 40  1  0
 14 41  1  0
 14 42  1  0
 15 43  1  0
 15 44  1  0
 17 45  1  0
 17 46  1  0
 17 47  1  0
 18 48  1  0
 19 49  1  0
 19 50  1  0
 20 51  1  0
 20 52  1  0
 21 53  1  0
 22 54  1  0
M  END


  Mrv1533004231518502D          

 22 25  0  0  0  0            999 V2000
    3.5330   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -2.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2368   -3.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171   -2.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2655   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7337   -0.1885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4216   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534   -1.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7655   -1.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8610   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   -2.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0489   -2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -1.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8390   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619   -3.1408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  5 16  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
  6 18  1  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
  2 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247012

> <DATABASE_NAME>
hmdb

> <SMILES>
CC12CCC3C(C1CCC2O)C(O)CC1CC(O)CCC31C

> <INCHI_IDENTIFIER>
InChI=1S/C19H32O3/c1-18-7-5-12(20)9-11(18)10-15(21)17-13-3-4-16(22)19(13,2)8-6-14(17)18/h11-17,20-22H,3-10H2,1-2H3

> <INCHI_KEY>
UFGLFVVFQFFPSV-UHFFFAOYSA-N

> <FORMULA>
C19H32O3

> <MOLECULAR_WEIGHT>
308.462

> <EXACT_MASS>
308.23514489

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
36.21718518224583

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,9,14-triol

> <ALOGPS_LOGP>
2.58

> <JCHEM_LOGP>
1.8949920340000008

> <ALOGPS_LOGS>
-3.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.377647658234945

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.296339908541817

> <JCHEM_PKA_STRONGEST_BASIC>
-0.3747918751262177

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
86.2237

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.82e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,9,14-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248412
     RDKit          3D
Androstane-3,7,17-triol
 54 57  0  0  0  0  0  0  0  0999 V2000
   -2.6416    0.7149    1.6781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6070    0.6103    0.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9425    1.7187   -0.5202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4687    1.6361   -0.6252 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1157    0.4632    0.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5635   -0.8276   -0.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0018   -1.3533   -1.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3234   -0.5017   -2.5025 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4718   -1.5339   -1.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2092   -0.2382   -1.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6342   -0.5895   -0.9410 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3493   -0.4566    0.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4140    0.4868    0.2505 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5297   -0.2212    1.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0555   -0.3250    1.3805 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5987    0.4329    0.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0483    1.8767    0.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0156   -0.6841   -0.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8862   -1.6963    0.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2634   -1.0557    0.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0469    0.3661   -0.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9312    1.2572    0.2879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1961    1.6745    2.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6960    0.7404    2.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1759   -0.1524    2.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3578    1.7250   -1.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3208    2.6852   -0.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0707    2.5777   -0.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0657    1.6618   -1.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1672    0.7107    1.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3087   -1.5504    0.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4623   -2.3383   -1.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0809   -0.7949   -3.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8298   -1.8621   -2.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7566   -2.3328   -0.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9714    0.4444   -1.9056 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8662   -1.6125   -1.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1730    0.0706   -1.6958 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9404   -1.4036    0.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1000    0.1551   -0.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7872   -0.9237    2.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8053    0.7899    1.9935 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5596    0.0147    2.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8219   -1.4100    1.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1194    1.9796    0.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8842    2.4282   -0.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5037    2.3172    1.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3203   -0.6836   -1.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8439   -2.6332   -0.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6107   -1.9608    1.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7474   -0.9804    1.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9050   -1.6054   -0.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0791    0.4224   -1.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4484    1.7671   -0.3933 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
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
  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 10  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
  8 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 13 40  1  0
 14 41  1  0
 14 42  1  0
 15 43  1  0
 15 44  1  0
 17 45  1  0
 17 46  1  0
 17 47  1  0
 18 48  1  0
 19 49  1  0
 19 50  1  0
 20 51  1  0
 20 52  1  0
 21 53  1  0
 22 54  1  0
M  END

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  C   UNK     0       6.595  -6.083   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.267  -4.697   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.259  -5.874   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.775  -5.603   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.299  -4.155   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.306  -2.978   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.829  -1.529   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       8.836  -0.352   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      11.345  -1.258   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.338  -2.436   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.854  -2.164   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.846  -3.342   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      16.362  -3.071   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      14.323  -4.790   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.807  -5.061   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.814  -3.884   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.291  -5.332   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.790  -3.249   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.574  -2.304   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.299  -3.168   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.727  -4.647   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.782  -5.863   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    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   16                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15    5   10   17                                             
CONECT   17   16                                                            
CONECT   18    6    2   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20    2   22                                                  
CONECT   22   21                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   50    0
END

COMPND    HMDB0248412
HETATM    1  C1  UNL     1      -2.642   0.715   1.678  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.607   0.610   0.208  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.942   1.719  -0.520  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.469   1.636  -0.625  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.116   0.463   0.173  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.564  -0.828  -0.145  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.002  -1.353  -1.453  1.00  0.00           C  
HETATM    8  O1  UNL     1      -0.323  -0.502  -2.502  1.00  0.00           O  
HETATM    9  C8  UNL     1       1.472  -1.534  -1.388  1.00  0.00           C  
HETATM   10  C9  UNL     1       2.209  -0.238  -1.033  1.00  0.00           C  
HETATM   11  C10 UNL     1       3.634  -0.590  -0.941  1.00  0.00           C  
HETATM   12  C11 UNL     1       4.349  -0.457   0.336  1.00  0.00           C  
HETATM   13  O2  UNL     1       5.414   0.487   0.251  1.00  0.00           O  
HETATM   14  C12 UNL     1       3.530  -0.221   1.568  1.00  0.00           C  
HETATM   15  C13 UNL     1       2.055  -0.325   1.381  1.00  0.00           C  
HETATM   16  C14 UNL     1       1.599   0.433   0.156  1.00  0.00           C  
HETATM   17  C15 UNL     1       2.048   1.877   0.245  1.00  0.00           C  
HETATM   18  C16 UNL     1      -2.016  -0.684  -0.322  1.00  0.00           C  
HETATM   19  C17 UNL     1      -2.886  -1.696   0.333  1.00  0.00           C  
HETATM   20  C18 UNL     1      -4.263  -1.056   0.231  1.00  0.00           C  
HETATM   21  C19 UNL     1      -4.047   0.366  -0.270  1.00  0.00           C  
HETATM   22  O3  UNL     1      -4.931   1.257   0.288  1.00  0.00           O  
HETATM   23  H1  UNL     1      -2.196   1.675   2.075  1.00  0.00           H  
HETATM   24  H2  UNL     1      -3.696   0.740   2.089  1.00  0.00           H  
HETATM   25  H3  UNL     1      -2.176  -0.152   2.223  1.00  0.00           H  
HETATM   26  H4  UNL     1      -2.358   1.725  -1.571  1.00  0.00           H  
HETATM   27  H5  UNL     1      -2.321   2.685  -0.083  1.00  0.00           H  
HETATM   28  H6  UNL     1      -0.071   2.578  -0.142  1.00  0.00           H  
HETATM   29  H7  UNL     1      -0.066   1.662  -1.658  1.00  0.00           H  
HETATM   30  H8  UNL     1      -0.167   0.711   1.242  1.00  0.00           H  
HETATM   31  H9  UNL     1      -0.309  -1.550   0.659  1.00  0.00           H  
HETATM   32  H10 UNL     1      -0.462  -2.338  -1.620  1.00  0.00           H  
HETATM   33  H11 UNL     1      -1.081  -0.795  -3.039  1.00  0.00           H  
HETATM   34  H12 UNL     1       1.830  -1.862  -2.387  1.00  0.00           H  
HETATM   35  H13 UNL     1       1.757  -2.333  -0.673  1.00  0.00           H  
HETATM   36  H14 UNL     1       1.971   0.444  -1.906  1.00  0.00           H  
HETATM   37  H15 UNL     1       3.866  -1.613  -1.377  1.00  0.00           H  
HETATM   38  H16 UNL     1       4.173   0.071  -1.696  1.00  0.00           H  
HETATM   39  H17 UNL     1       4.940  -1.404   0.556  1.00  0.00           H  
HETATM   40  H18 UNL     1       6.100   0.155  -0.375  1.00  0.00           H  
HETATM   41  H19 UNL     1       3.787  -0.924   2.418  1.00  0.00           H  
HETATM   42  H20 UNL     1       3.805   0.790   1.993  1.00  0.00           H  
HETATM   43  H21 UNL     1       1.560   0.015   2.295  1.00  0.00           H  
HETATM   44  H22 UNL     1       1.822  -1.410   1.186  1.00  0.00           H  
HETATM   45  H23 UNL     1       3.119   1.980   0.489  1.00  0.00           H  
HETATM   46  H24 UNL     1       1.884   2.428  -0.689  1.00  0.00           H  
HETATM   47  H25 UNL     1       1.504   2.317   1.124  1.00  0.00           H  
HETATM   48  H26 UNL     1      -2.320  -0.684  -1.415  1.00  0.00           H  
HETATM   49  H27 UNL     1      -2.844  -2.633  -0.275  1.00  0.00           H  
HETATM   50  H28 UNL     1      -2.611  -1.961   1.356  1.00  0.00           H  
HETATM   51  H29 UNL     1      -4.747  -0.980   1.219  1.00  0.00           H  
HETATM   52  H30 UNL     1      -4.905  -1.605  -0.514  1.00  0.00           H  
HETATM   53  H31 UNL     1      -4.079   0.422  -1.377  1.00  0.00           H  
HETATM   54  H32 UNL     1      -5.448   1.767  -0.393  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    9   32
CONECT    8   33
CONECT    9   10   34   35
CONECT   10   11   16   36
CONECT   11   12   37   38
CONECT   12   13   14   39
CONECT   13   40
CONECT   14   15   41   42
CONECT   15   16   43   44
CONECT   16   17
CONECT   17   45   46   47
CONECT   18   19   48
CONECT   19   20   49   50
CONECT   20   21   51   52
CONECT   21   22   53
CONECT   22   54
END

HMDB0248412
     RDKit          3D
Androstane-3,7,17-triol
 54 57  0  0  0  0  0  0  0  0999 V2000
   -2.6416    0.7149    1.6781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6070    0.6103    0.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9425    1.7187   -0.5202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4687    1.6361   -0.6252 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1157    0.4632    0.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5635   -0.8276   -0.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0018   -1.3533   -1.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3234   -0.5017   -2.5025 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4718   -1.5339   -1.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2092   -0.2382   -1.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6342   -0.5895   -0.9410 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3493   -0.4566    0.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4140    0.4868    0.2505 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5297   -0.2212    1.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0555   -0.3250    1.3805 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5987    0.4329    0.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0483    1.8767    0.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0156   -0.6841   -0.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8862   -1.6963    0.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2634   -1.0557    0.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0469    0.3661   -0.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9312    1.2572    0.2879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1961    1.6745    2.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6960    0.7404    2.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1759   -0.1524    2.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3578    1.7250   -1.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3208    2.6852   -0.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0707    2.5777   -0.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0657    1.6618   -1.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1672    0.7107    1.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3087   -1.5504    0.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4623   -2.3383   -1.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0809   -0.7949   -3.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8298   -1.8621   -2.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7566   -2.3328   -0.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9714    0.4444   -1.9056 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8662   -1.6125   -1.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1730    0.0706   -1.6958 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9404   -1.4036    0.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1000    0.1551   -0.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7872   -0.9237    2.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8053    0.7899    1.9935 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5596    0.0147    2.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8219   -1.4100    1.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1194    1.9796    0.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8842    2.4282   -0.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5037    2.3172    1.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3203   -0.6836   -1.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8439   -2.6332   -0.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6107   -1.9608    1.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7474   -0.9804    1.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9050   -1.6054   -0.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0791    0.4224   -1.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4484    1.7671   -0.3933 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
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
  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 10  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
  8 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 13 40  1  0
 14 41  1  0
 14 42  1  0
 15 43  1  0
 15 44  1  0
 17 45  1  0
 17 46  1  0
 17 47  1  0
 18 48  1  0
 19 49  1  0
 19 50  1  0
 20 51  1  0
 20 52  1  0
 21 53  1  0
 22 54  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5a-Androstane-3b,7a,17b-triol	Generator
5Α-androstane-3β,7α,17β-triol	Generator

Chemical Formula

C₁₉H₃₂O₃

Average Molecular Weight

308.462

Monoisotopic Molecular Weight

308.23514489

IUPAC Name

2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,9,14-triol

Traditional Name

2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,9,14-triol

CAS Registry Number

Not Available

SMILES

CC12CCC3C(C1CCC2O)C(O)CC1CC(O)CCC31C

InChI Identifier

InChI=1S/C19H32O3/c1-18-7-5-12(20)9-11(18)10-15(21)17-13-3-4-16(22)19(13,2)8-6-14(17)18/h11-17,20-22H,3-10H2,1-2H3

InChI Key

UFGLFVVFQFFPSV-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
7-hydroxysteroid
17-hydroxysteroid
Hydroxysteroid
3-hydroxysteroid
Cyclic alcohol
Secondary alcohol
Polyol
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	2.58	ALOGPS
logP	1.89	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	18.3	ChemAxon
pKa (Strongest Basic)	-0.37	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	60.69 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	86.22 m³·mol⁻¹	ChemAxon
Polarizability	36.22 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]-	201.834	30932474
DeepCCS	[M+Na]+	177.061	30932474
AllCCS	[M+H]+	180.8	32859911
AllCCS	[M+H-H2O]+	177.9	32859911
AllCCS	[M+NH4]+	183.5	32859911
AllCCS	[M+Na]+	184.3	32859911
AllCCS	[M-H]-	181.5	32859911
AllCCS	[M+Na-2H]-	181.7	32859911
AllCCS	[M+HCOO]-	182.1	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	11.5325 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.28 minutes	32390414

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5alpha-Androstane-3beta,7alpha,17beta-triol,1TMS,isomer #1	CC12CCC(O)CC1CC(O)C1C2CCC2(C)C(O[Si](C)(C)C)CCC12	2810.0	Semi standard non polar	33892256
5alpha-Androstane-3beta,7alpha,17beta-triol,1TMS,isomer #1	CC12CCC(O)CC1CC(O)C1C2CCC2(C)C(O[Si](C)(C)C)CCC12	2667.6	Standard non polar	33892256
5alpha-Androstane-3beta,7alpha,17beta-triol,1TMS,isomer #1	CC12CCC(O)CC1CC(O)C1C2CCC2(C)C(O[Si](C)(C)C)CCC12	3030.2	Standard polar	33892256
5alpha-Androstane-3beta,7alpha,17beta-triol,1TMS,isomer #2	CC12CCC3C(C(O[Si](C)(C)C)CC4CC(O)CCC43C)C1CCC2O	2794.8	Semi standard non polar	33892256
5alpha-Androstane-3beta,7alpha,17beta-triol,1TMS,isomer #2	CC12CCC3C(C(O[Si](C)(C)C)CC4CC(O)CCC43C)C1CCC2O	2606.4	Standard non polar	33892256
5alpha-Androstane-3beta,7alpha,17beta-triol,1TMS,isomer #2	CC12CCC3C(C(O[Si](C)(C)C)CC4CC(O)CCC43C)C1CCC2O	3036.1	Standard polar	33892256
5alpha-Androstane-3beta,7alpha,17beta-triol,1TMS,isomer #3	CC12CCC3C(C(O)CC4CC(O[Si](C)(C)C)CCC43C)C1CCC2O	2787.9	Semi standard non polar	33892256
5alpha-Androstane-3beta,7alpha,17beta-triol,1TMS,isomer #3	CC12CCC3C(C(O)CC4CC(O[Si](C)(C)C)CCC43C)C1CCC2O	2661.4	Standard non polar	33892256
5alpha-Androstane-3beta,7alpha,17beta-triol,1TMS,isomer #3	CC12CCC3C(C(O)CC4CC(O[Si](C)(C)C)CCC43C)C1CCC2O	3088.5	Standard polar	33892256
5alpha-Androstane-3beta,7alpha,17beta-triol,2TMS,isomer #1	CC12CCC(O[Si](C)(C)C)CC1CC(O)C1C2CCC2(C)C(O[Si](C)(C)C)CCC12	2867.9	Semi standard non polar	33892256
5alpha-Androstane-3beta,7alpha,17beta-triol,2TMS,isomer #1	CC12CCC(O[Si](C)(C)C)CC1CC(O)C1C2CCC2(C)C(O[Si](C)(C)C)CCC12	2716.9	Standard non polar	33892256
5alpha-Androstane-3beta,7alpha,17beta-triol,2TMS,isomer #1	CC12CCC(O[Si](C)(C)C)CC1CC(O)C1C2CCC2(C)C(O[Si](C)(C)C)CCC12	3041.0	Standard polar	33892256
5alpha-Androstane-3beta,7alpha,17beta-triol,2TMS,isomer #2	CC12CCC(O)CC1CC(O[Si](C)(C)C)C1C2CCC2(C)C(O[Si](C)(C)C)CCC12	2813.2	Semi standard non polar	33892256
5alpha-Androstane-3beta,7alpha,17beta-triol,2TMS,isomer #2	CC12CCC(O)CC1CC(O[Si](C)(C)C)C1C2CCC2(C)C(O[Si](C)(C)C)CCC12	2681.5	Standard non polar	33892256
5alpha-Androstane-3beta,7alpha,17beta-triol,2TMS,isomer #2	CC12CCC(O)CC1CC(O[Si](C)(C)C)C1C2CCC2(C)C(O[Si](C)(C)C)CCC12	2983.6	Standard polar	33892256
5alpha-Androstane-3beta,7alpha,17beta-triol,2TMS,isomer #3	CC12CCC3C(C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)CCC43C)C1CCC2O	2851.9	Semi standard non polar	33892256
5alpha-Androstane-3beta,7alpha,17beta-triol,2TMS,isomer #3	CC12CCC3C(C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)CCC43C)C1CCC2O	2686.5	Standard non polar	33892256
5alpha-Androstane-3beta,7alpha,17beta-triol,2TMS,isomer #3	CC12CCC3C(C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)CCC43C)C1CCC2O	3042.9	Standard polar	33892256
5alpha-Androstane-3beta,7alpha,17beta-triol,3TMS,isomer #1	CC12CCC(O[Si](C)(C)C)CC1CC(O[Si](C)(C)C)C1C2CCC2(C)C(O[Si](C)(C)C)CCC12	2790.4	Semi standard non polar	33892256
5alpha-Androstane-3beta,7alpha,17beta-triol,3TMS,isomer #1	CC12CCC(O[Si](C)(C)C)CC1CC(O[Si](C)(C)C)C1C2CCC2(C)C(O[Si](C)(C)C)CCC12	2708.9	Standard non polar	33892256
5alpha-Androstane-3beta,7alpha,17beta-triol,3TMS,isomer #1	CC12CCC(O[Si](C)(C)C)CC1CC(O[Si](C)(C)C)C1C2CCC2(C)C(O[Si](C)(C)C)CCC12	2931.2	Standard polar	33892256
5alpha-Androstane-3beta,7alpha,17beta-triol,1TBDMS,isomer #1	CC12CCC(O)CC1CC(O)C1C2CCC2(C)C(O[Si](C)(C)C(C)(C)C)CCC12	3054.9	Semi standard non polar	33892256
5alpha-Androstane-3beta,7alpha,17beta-triol,1TBDMS,isomer #1	CC12CCC(O)CC1CC(O)C1C2CCC2(C)C(O[Si](C)(C)C(C)(C)C)CCC12	2950.0	Standard non polar	33892256
5alpha-Androstane-3beta,7alpha,17beta-triol,1TBDMS,isomer #1	CC12CCC(O)CC1CC(O)C1C2CCC2(C)C(O[Si](C)(C)C(C)(C)C)CCC12	3208.0	Standard polar	33892256
5alpha-Androstane-3beta,7alpha,17beta-triol,1TBDMS,isomer #2	CC12CCC3C(C(O[Si](C)(C)C(C)(C)C)CC4CC(O)CCC43C)C1CCC2O	3036.9	Semi standard non polar	33892256
5alpha-Androstane-3beta,7alpha,17beta-triol,1TBDMS,isomer #2	CC12CCC3C(C(O[Si](C)(C)C(C)(C)C)CC4CC(O)CCC43C)C1CCC2O	2910.5	Standard non polar	33892256
5alpha-Androstane-3beta,7alpha,17beta-triol,1TBDMS,isomer #2	CC12CCC3C(C(O[Si](C)(C)C(C)(C)C)CC4CC(O)CCC43C)C1CCC2O	3210.0	Standard polar	33892256
5alpha-Androstane-3beta,7alpha,17beta-triol,1TBDMS,isomer #3	CC12CCC3C(C(O)CC4CC(O[Si](C)(C)C(C)(C)C)CCC43C)C1CCC2O	3030.8	Semi standard non polar	33892256
5alpha-Androstane-3beta,7alpha,17beta-triol,1TBDMS,isomer #3	CC12CCC3C(C(O)CC4CC(O[Si](C)(C)C(C)(C)C)CCC43C)C1CCC2O	2952.8	Standard non polar	33892256
5alpha-Androstane-3beta,7alpha,17beta-triol,1TBDMS,isomer #3	CC12CCC3C(C(O)CC4CC(O[Si](C)(C)C(C)(C)C)CCC43C)C1CCC2O	3258.2	Standard polar	33892256
5alpha-Androstane-3beta,7alpha,17beta-triol,2TBDMS,isomer #1	CC12CCC(O[Si](C)(C)C(C)(C)C)CC1CC(O)C1C2CCC2(C)C(O[Si](C)(C)C(C)(C)C)CCC12	3333.9	Semi standard non polar	33892256
5alpha-Androstane-3beta,7alpha,17beta-triol,2TBDMS,isomer #1	CC12CCC(O[Si](C)(C)C(C)(C)C)CC1CC(O)C1C2CCC2(C)C(O[Si](C)(C)C(C)(C)C)CCC12	3271.9	Standard non polar	33892256
5alpha-Androstane-3beta,7alpha,17beta-triol,2TBDMS,isomer #1	CC12CCC(O[Si](C)(C)C(C)(C)C)CC1CC(O)C1C2CCC2(C)C(O[Si](C)(C)C(C)(C)C)CCC12	3300.6	Standard polar	33892256
5alpha-Androstane-3beta,7alpha,17beta-triol,2TBDMS,isomer #2	CC12CCC(O)CC1CC(O[Si](C)(C)C(C)(C)C)C1C2CCC2(C)C(O[Si](C)(C)C(C)(C)C)CCC12	3292.0	Semi standard non polar	33892256
5alpha-Androstane-3beta,7alpha,17beta-triol,2TBDMS,isomer #2	CC12CCC(O)CC1CC(O[Si](C)(C)C(C)(C)C)C1C2CCC2(C)C(O[Si](C)(C)C(C)(C)C)CCC12	3239.5	Standard non polar	33892256
5alpha-Androstane-3beta,7alpha,17beta-triol,2TBDMS,isomer #2	CC12CCC(O)CC1CC(O[Si](C)(C)C(C)(C)C)C1C2CCC2(C)C(O[Si](C)(C)C(C)(C)C)CCC12	3249.1	Standard polar	33892256
5alpha-Androstane-3beta,7alpha,17beta-triol,2TBDMS,isomer #3	CC12CCC3C(C(O[Si](C)(C)C(C)(C)C)CC4CC(O[Si](C)(C)C(C)(C)C)CCC43C)C1CCC2O	3300.8	Semi standard non polar	33892256
5alpha-Androstane-3beta,7alpha,17beta-triol,2TBDMS,isomer #3	CC12CCC3C(C(O[Si](C)(C)C(C)(C)C)CC4CC(O[Si](C)(C)C(C)(C)C)CCC43C)C1CCC2O	3230.6	Standard non polar	33892256
5alpha-Androstane-3beta,7alpha,17beta-triol,2TBDMS,isomer #3	CC12CCC3C(C(O[Si](C)(C)C(C)(C)C)CC4CC(O[Si](C)(C)C(C)(C)C)CCC43C)C1CCC2O	3304.1	Standard polar	33892256
5alpha-Androstane-3beta,7alpha,17beta-triol,3TBDMS,isomer #1	CC12CCC(O[Si](C)(C)C(C)(C)C)CC1CC(O[Si](C)(C)C(C)(C)C)C1C2CCC2(C)C(O[Si](C)(C)C(C)(C)C)CCC12	3503.5	Semi standard non polar	33892256
5alpha-Androstane-3beta,7alpha,17beta-triol,3TBDMS,isomer #1	CC12CCC(O[Si](C)(C)C(C)(C)C)CC1CC(O[Si](C)(C)C(C)(C)C)C1C2CCC2(C)C(O[Si](C)(C)C(C)(C)C)CCC12	3449.7	Standard non polar	33892256
5alpha-Androstane-3beta,7alpha,17beta-triol,3TBDMS,isomer #1	CC12CCC(O[Si](C)(C)C(C)(C)C)CC1CC(O[Si](C)(C)C(C)(C)C)C1C2CCC2(C)C(O[Si](C)(C)C(C)(C)C)CCC12	3242.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 5alpha-Androstane-3beta,7alpha,17beta-triol GC-MS (Non-derivatized) - 70eV, Positive	splash10-03fu-0490000000-28be554057c03c0e2b2d	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5alpha-Androstane-3beta,7alpha,17beta-triol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5alpha-Androstane-3beta,7alpha,17beta-triol 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 - 5alpha-Androstane-3beta,7alpha,17beta-triol 10V, Positive-QTOF	splash10-0a4i-0069000000-5f0819b52fa1794c64ea	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5alpha-Androstane-3beta,7alpha,17beta-triol 20V, Positive-QTOF	splash10-0089-3952000000-9555fd7d8c1dd94f4b72	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5alpha-Androstane-3beta,7alpha,17beta-triol 40V, Positive-QTOF	splash10-0059-3900000000-e9603622f5e67a4c4222	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5alpha-Androstane-3beta,7alpha,17beta-triol 10V, Negative-QTOF	splash10-0a4i-0009000000-42e01b71e271256a4277	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5alpha-Androstane-3beta,7alpha,17beta-triol 20V, Negative-QTOF	splash10-0a4i-0009000000-42e01b71e271256a4277	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5alpha-Androstane-3beta,7alpha,17beta-triol 40V, Negative-QTOF	splash10-0a4i-0029000000-4de6b878aca00b1a1c1b	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

541543

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

623296

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 5alpha-Androstane-3beta,7alpha,17beta-triol (HMDB0247012)

MOL for HMDB0247012 (5alpha-Androstane-3beta,7alpha,17beta-triol)

3D MOL for HMDB0247012 (5alpha-Androstane-3beta,7alpha,17beta-triol)

3D SDF for HMDB0247012 (5alpha-Androstane-3beta,7alpha,17beta-triol)

3D-SDF for HMDB0247012 (5alpha-Androstane-3beta,7alpha,17beta-triol)

PDB for HMDB0247012 (5alpha-Androstane-3beta,7alpha,17beta-triol)

3D PDB for HMDB0247012 (5alpha-Androstane-3beta,7alpha,17beta-triol)

SMILES for HMDB0247012 (5alpha-Androstane-3beta,7alpha,17beta-triol)

INCHI for HMDB0247012 (5alpha-Androstane-3beta,7alpha,17beta-triol)

Structure for HMDB0247012 (5alpha-Androstane-3beta,7alpha,17beta-triol)

3D Structure for HMDB0247012 (5alpha-Androstane-3beta,7alpha,17beta-triol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra