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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 11:25:47 UTC

Update Date

2021-09-26 23:06:17 UTC

HMDB ID

HMDB0253202

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Homocastasterone

Description

Homocastasterone belongs to the class of organic compounds known as stigmastanes and derivatives. These are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24. Based on a literature review a significant number of articles have been published on Homocastasterone. This compound has been identified in human blood as reported by (PMID: 31557052 ). Homocastasterone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Homocastasterone 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


  Mrv1533004161501522D          

 34 37  0  0  0  0            999 V2000
    5.8235   -4.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6485   -4.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0610   -4.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6485   -3.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8235   -3.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0610   -2.7428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8860   -4.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2985   -4.8862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2985   -3.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8860   -2.7428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1235   -3.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5360   -4.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5360   -2.7428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2005   -1.9891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8136   -1.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5280   -1.8496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3126   -1.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2688   -0.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4403    0.2742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8819   -1.0848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2796   -1.3819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0642   -1.1269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1081   -2.1889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7212   -2.7409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3235   -2.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.5388   -2.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7542   -2.9537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 28 30  1  0  0  0  0
 17 30  1  0  0  0  0
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 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 13 33  1  0  0  0  0
 16 33  1  0  0  0  0
 33 34  1  0  0  0  0
M  END

HMDB0253202
     RDKit          3D
Homocastasterone
 84 87  0  0  0  0  0  0  0  0999 V2000
   -5.2425    2.3824   -2.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1489    1.6436   -1.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
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 32 81  1  0
 34 82  1  0
 34 83  1  0
 34 84  1  0
M  END


  Mrv1533004161501522D          

 34 37  0  0  0  0            999 V2000
    5.8235   -4.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6485   -4.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8860   -2.7428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9696   -3.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3565   -2.6566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1016   -3.4412    0.0000 C   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
  4  6  1  0  0  0  0
  3  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
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 21 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 17 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 13 33  1  0  0  0  0
 16 33  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253202

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(C(C)C)C(O)C(O)C(C)C1CCC2C3CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C29H50O5/c1-7-17(15(2)3)27(34)26(33)16(4)19-8-9-20-18-12-23(30)22-13-24(31)25(32)14-29(22,6)21(18)10-11-28(19,20)5/h15-22,24-27,31-34H,7-14H2,1-6H3

> <INCHI_KEY>
WADMTJKRYLAHQV-UHFFFAOYSA-N

> <FORMULA>
C29H50O5

> <MOLECULAR_WEIGHT>
478.714

> <EXACT_MASS>
478.36582471

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
56.68588553550063

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14-(5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl)-4,5-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-8-one

> <ALOGPS_LOGP>
3.27

> <JCHEM_LOGP>
3.9461874490000004

> <ALOGPS_LOGS>
-4.26

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.049283670621524

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.45174445793539

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1530299910083173

> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

> <JCHEM_REFRACTIVITY>
133.82189999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.61e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-(5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl)-4,5-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-8-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0253202
     RDKit          3D
Homocastasterone
 84 87  0  0  0  0  0  0  0  0999 V2000
   -5.2425    2.3824   -2.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1489    1.6436   -1.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4371    0.3674   -0.6963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4248   -0.2673    0.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9841   -1.5532    0.8679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7121   -0.5972   -0.5530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1822    0.8838   -0.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4369    1.7367    0.9679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1337   -0.1865    0.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1123   -0.9099   -0.9688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8679    0.5275    0.5462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1553    1.3865    1.7924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6304   -0.2212    0.7464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6267   -1.2723    1.8287 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4553   -2.2375    1.3867 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2659   -1.5339    0.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3909   -0.7324    0.9154 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2959   -1.6038    1.7626 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6348   -0.9713    1.9566 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2086   -0.9727    3.0438 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3572   -0.2987    0.8400 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7201    1.1012    1.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6930    1.7548    0.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4768    3.1162    0.3665 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5073    1.1682   -0.9823 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3152    0.0518   -1.1980 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0553    0.8787   -1.2838 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5145   -0.2496   -0.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6692   -1.5119   -1.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1074    0.1027   -0.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3142    0.0622   -1.3802 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9300    0.5385   -1.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2218   -0.6606   -0.3638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3332   -1.4425   -1.4877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5791    1.7143   -2.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8983    2.9209   -2.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6606    3.1729   -1.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3515    2.3171   -0.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0736    1.3589   -1.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2525   -0.2849   -1.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7026    0.4109    1.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2984   -2.0854    0.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6344   -1.4161    1.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8893   -2.2281    0.9954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2489   -1.3910    0.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3966   -1.0621   -1.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3722    0.2615   -0.6427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6859    1.4925   -0.9094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0584    1.4456    1.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5338   -0.7680    1.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1879   -1.8671   -0.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7122    1.2858   -0.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1852    1.4009    2.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8709    0.9184    2.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3231    2.4423    1.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0674    0.5879    1.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6055   -1.7722    1.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3445   -0.9028    2.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0246   -3.1772    0.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0943   -2.5499    2.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6286   -2.3173   -0.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9078   -0.0393    1.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8751   -1.7335    2.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4156   -2.6269    1.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3048   -0.8838    0.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7984    1.6786    1.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2303    0.9849    2.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7498    1.5852    0.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9395    3.4451   -0.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8291    1.9306   -1.7216 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0879    0.1421   -0.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4918    1.8125   -1.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9758    0.6203   -2.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6913   -1.9030   -0.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6390   -1.2817   -2.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9566   -2.2956   -0.9636 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1061    1.1991    0.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3626   -0.9182   -1.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7211    0.8072   -2.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9835    1.3112   -0.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3550    0.8931   -1.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5928   -1.8765   -2.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7925   -0.8642   -2.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8767   -2.3743   -1.2160 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
  4  6  1  0
  3  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 13  1  0
 33 16  1  0
 30 17  1  0
 28 21  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  2 39  1  0
  3 40  1  0
  4 41  1  0
  5 42  1  0
  5 43  1  0
  5 44  1  0
  6 45  1  0
  6 46  1  0
  6 47  1  0
  7 48  1  0
  8 49  1  0
  9 50  1  0
 10 51  1  0
 11 52  1  0
 12 53  1  0
 12 54  1  0
 12 55  1  0
 13 56  1  0
 14 57  1  0
 14 58  1  0
 15 59  1  0
 15 60  1  0
 16 61  1  0
 17 62  1  0
 18 63  1  0
 18 64  1  0
 21 65  1  0
 22 66  1  0
 22 67  1  0
 23 68  1  0
 24 69  1  0
 25 70  1  0
 26 71  1  0
 27 72  1  0
 27 73  1  0
 29 74  1  0
 29 75  1  0
 29 76  1  0
 30 77  1  0
 31 78  1  0
 31 79  1  0
 32 80  1  0
 32 81  1  0
 34 82  1  0
 34 83  1  0
 34 84  1  0
M  END

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0      10.871  -9.121   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.411  -9.121   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.181  -7.787   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.411  -6.454   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.871  -6.454   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.181  -5.120   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.721  -7.787   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      15.491  -9.121   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      15.491  -6.454   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      14.721  -5.120   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      17.031  -6.454   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      17.801  -7.787   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      17.801  -5.120   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      17.174  -3.713   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      18.319  -2.683   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      19.652  -3.453   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      21.117  -2.977   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      21.437  -1.470   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      22.902  -0.994   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      23.222   0.512   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      24.046  -2.025   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      25.511  -1.549   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      26.655  -2.580   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      28.120  -2.104   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      26.335  -4.086   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      27.480  -5.116   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      24.870  -4.562   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      23.726  -3.531   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      23.406  -5.038   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      22.261  -4.007   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      21.941  -5.514   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      20.477  -5.989   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      19.332  -4.959   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      18.856  -6.424   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    7                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    3    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   33                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   33                                                  
CONECT   17   16   18   30                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   28                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   21   29   30                                             
CONECT   29   28                                                            
CONECT   30   28   17   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   13   16   34                                             
CONECT   34   33                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   74    0
END

COMPND    HMDB0253202
HETATM    1  C1  UNL     1      -5.242   2.382  -2.169  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.149   1.644  -1.219  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.437   0.367  -0.696  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.425  -0.267   0.223  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.984  -1.553   0.868  1.00  0.00           C  
HETATM    6  C6  UNL     1      -7.712  -0.597  -0.553  1.00  0.00           C  
HETATM    7  C7  UNL     1      -4.182   0.884  -0.062  1.00  0.00           C  
HETATM    8  O1  UNL     1      -4.437   1.737   0.968  1.00  0.00           O  
HETATM    9  C8  UNL     1      -3.134  -0.186   0.211  1.00  0.00           C  
HETATM   10  O2  UNL     1      -3.112  -0.910  -0.969  1.00  0.00           O  
HETATM   11  C9  UNL     1      -1.868   0.527   0.546  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.155   1.386   1.792  1.00  0.00           C  
HETATM   13  C11 UNL     1      -0.630  -0.221   0.746  1.00  0.00           C  
HETATM   14  C12 UNL     1      -0.627  -1.272   1.829  1.00  0.00           C  
HETATM   15  C13 UNL     1       0.455  -2.237   1.387  1.00  0.00           C  
HETATM   16  C14 UNL     1       1.266  -1.534   0.311  1.00  0.00           C  
HETATM   17  C15 UNL     1       2.391  -0.732   0.915  1.00  0.00           C  
HETATM   18  C16 UNL     1       3.296  -1.604   1.763  1.00  0.00           C  
HETATM   19  C17 UNL     1       4.635  -0.971   1.957  1.00  0.00           C  
HETATM   20  O3  UNL     1       5.209  -0.973   3.044  1.00  0.00           O  
HETATM   21  C18 UNL     1       5.357  -0.299   0.840  1.00  0.00           C  
HETATM   22  C19 UNL     1       5.720   1.101   1.337  1.00  0.00           C  
HETATM   23  C20 UNL     1       6.693   1.755   0.381  1.00  0.00           C  
HETATM   24  O4  UNL     1       6.477   3.116   0.366  1.00  0.00           O  
HETATM   25  C21 UNL     1       6.507   1.168  -0.982  1.00  0.00           C  
HETATM   26  O5  UNL     1       7.315   0.052  -1.198  1.00  0.00           O  
HETATM   27  C22 UNL     1       5.055   0.879  -1.284  1.00  0.00           C  
HETATM   28  C23 UNL     1       4.515  -0.250  -0.392  1.00  0.00           C  
HETATM   29  C24 UNL     1       4.669  -1.512  -1.196  1.00  0.00           C  
HETATM   30  C25 UNL     1       3.107   0.103  -0.068  1.00  0.00           C  
HETATM   31  C26 UNL     1       2.314   0.062  -1.380  1.00  0.00           C  
HETATM   32  C27 UNL     1       0.930   0.538  -1.012  1.00  0.00           C  
HETATM   33  C28 UNL     1       0.222  -0.661  -0.364  1.00  0.00           C  
HETATM   34  C29 UNL     1      -0.333  -1.443  -1.488  1.00  0.00           C  
HETATM   35  H1  UNL     1      -4.579   1.714  -2.748  1.00  0.00           H  
HETATM   36  H2  UNL     1      -5.898   2.921  -2.895  1.00  0.00           H  
HETATM   37  H3  UNL     1      -4.661   3.173  -1.643  1.00  0.00           H  
HETATM   38  H4  UNL     1      -6.352   2.317  -0.361  1.00  0.00           H  
HETATM   39  H5  UNL     1      -7.074   1.359  -1.770  1.00  0.00           H  
HETATM   40  H6  UNL     1      -5.253  -0.285  -1.553  1.00  0.00           H  
HETATM   41  H7  UNL     1      -6.703   0.411   1.071  1.00  0.00           H  
HETATM   42  H8  UNL     1      -5.298  -2.085   0.214  1.00  0.00           H  
HETATM   43  H9  UNL     1      -5.634  -1.416   1.920  1.00  0.00           H  
HETATM   44  H10 UNL     1      -6.889  -2.228   0.995  1.00  0.00           H  
HETATM   45  H11 UNL     1      -8.249  -1.391   0.031  1.00  0.00           H  
HETATM   46  H12 UNL     1      -7.397  -1.062  -1.494  1.00  0.00           H  
HETATM   47  H13 UNL     1      -8.372   0.262  -0.643  1.00  0.00           H  
HETATM   48  H14 UNL     1      -3.686   1.493  -0.909  1.00  0.00           H  
HETATM   49  H15 UNL     1      -5.058   1.446   1.648  1.00  0.00           H  
HETATM   50  H16 UNL     1      -3.534  -0.768   1.080  1.00  0.00           H  
HETATM   51  H17 UNL     1      -3.188  -1.867  -0.882  1.00  0.00           H  
HETATM   52  H18 UNL     1      -1.712   1.286  -0.270  1.00  0.00           H  
HETATM   53  H19 UNL     1      -1.185   1.401   2.379  1.00  0.00           H  
HETATM   54  H20 UNL     1      -2.871   0.918   2.468  1.00  0.00           H  
HETATM   55  H21 UNL     1      -2.323   2.442   1.545  1.00  0.00           H  
HETATM   56  H22 UNL     1       0.067   0.588   1.245  1.00  0.00           H  
HETATM   57  H23 UNL     1      -1.605  -1.772   1.945  1.00  0.00           H  
HETATM   58  H24 UNL     1      -0.344  -0.903   2.833  1.00  0.00           H  
HETATM   59  H25 UNL     1       0.025  -3.177   0.979  1.00  0.00           H  
HETATM   60  H26 UNL     1       1.094  -2.550   2.238  1.00  0.00           H  
HETATM   61  H27 UNL     1       1.629  -2.317  -0.383  1.00  0.00           H  
HETATM   62  H28 UNL     1       1.908  -0.039   1.658  1.00  0.00           H  
HETATM   63  H29 UNL     1       2.875  -1.733   2.782  1.00  0.00           H  
HETATM   64  H30 UNL     1       3.416  -2.627   1.351  1.00  0.00           H  
HETATM   65  H31 UNL     1       6.305  -0.884   0.694  1.00  0.00           H  
HETATM   66  H32 UNL     1       4.798   1.679   1.473  1.00  0.00           H  
HETATM   67  H33 UNL     1       6.230   0.985   2.307  1.00  0.00           H  
HETATM   68  H34 UNL     1       7.750   1.585   0.705  1.00  0.00           H  
HETATM   69  H35 UNL     1       5.939   3.445  -0.381  1.00  0.00           H  
HETATM   70  H36 UNL     1       6.829   1.931  -1.722  1.00  0.00           H  
HETATM   71  H37 UNL     1       8.088   0.142  -0.577  1.00  0.00           H  
HETATM   72  H38 UNL     1       4.492   1.813  -1.128  1.00  0.00           H  
HETATM   73  H39 UNL     1       4.976   0.620  -2.354  1.00  0.00           H  
HETATM   74  H40 UNL     1       5.691  -1.903  -0.994  1.00  0.00           H  
HETATM   75  H41 UNL     1       4.639  -1.282  -2.291  1.00  0.00           H  
HETATM   76  H42 UNL     1       3.957  -2.296  -0.964  1.00  0.00           H  
HETATM   77  H43 UNL     1       3.106   1.199   0.211  1.00  0.00           H  
HETATM   78  H44 UNL     1       2.363  -0.918  -1.845  1.00  0.00           H  
HETATM   79  H45 UNL     1       2.721   0.807  -2.100  1.00  0.00           H  
HETATM   80  H46 UNL     1       0.984   1.311  -0.234  1.00  0.00           H  
HETATM   81  H47 UNL     1       0.355   0.893  -1.885  1.00  0.00           H  
HETATM   82  H48 UNL     1       0.593  -1.876  -2.011  1.00  0.00           H  
HETATM   83  H49 UNL     1      -0.793  -0.864  -2.314  1.00  0.00           H  
HETATM   84  H50 UNL     1      -0.877  -2.374  -1.216  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3   38   39
CONECT    3    4    7   40
CONECT    4    5    6   41
CONECT    5   42   43   44
CONECT    6   45   46   47
CONECT    7    8    9   48
CONECT    8   49
CONECT    9   10   11   50
CONECT   10   51
CONECT   11   12   13   52
CONECT   12   53   54   55
CONECT   13   14   33   56
CONECT   14   15   57   58
CONECT   15   16   59   60
CONECT   16   17   33   61
CONECT   17   18   30   62
CONECT   18   19   63   64
CONECT   19   20   20   21
CONECT   21   22   28   65
CONECT   22   23   66   67
CONECT   23   24   25   68
CONECT   24   69
CONECT   25   26   27   70
CONECT   26   71
CONECT   27   28   72   73
CONECT   28   29   30
CONECT   29   74   75   76
CONECT   30   31   77
CONECT   31   32   78   79
CONECT   32   33   80   81
CONECT   33   34
CONECT   34   82   83   84
END

HMDB0253202
     RDKit          3D
Homocastasterone
 84 87  0  0  0  0  0  0  0  0999 V2000
   -5.2425    2.3824   -2.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1489    1.6436   -1.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4371    0.3674   -0.6963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4248   -0.2673    0.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9841   -1.5532    0.8679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7121   -0.5972   -0.5530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1822    0.8838   -0.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4369    1.7367    0.9679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1337   -0.1865    0.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1123   -0.9099   -0.9688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8679    0.5275    0.5462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1553    1.3865    1.7924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6304   -0.2212    0.7464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6267   -1.2723    1.8287 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4553   -2.2375    1.3867 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2659   -1.5339    0.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3909   -0.7324    0.9154 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2959   -1.6038    1.7626 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6348   -0.9713    1.9566 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2086   -0.9727    3.0438 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3572   -0.2987    0.8400 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7201    1.1012    1.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6930    1.7548    0.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4768    3.1162    0.3665 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5073    1.1682   -0.9823 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3152    0.0518   -1.1980 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0553    0.8787   -1.2838 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5145   -0.2496   -0.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6692   -1.5119   -1.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1074    0.1027   -0.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3142    0.0622   -1.3802 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9300    0.5385   -1.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2218   -0.6606   -0.3638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3332   -1.4425   -1.4877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5791    1.7143   -2.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8983    2.9209   -2.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6606    3.1729   -1.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3515    2.3171   -0.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0736    1.3589   -1.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2525   -0.2849   -1.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7026    0.4109    1.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2984   -2.0854    0.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6344   -1.4161    1.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8893   -2.2281    0.9954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2489   -1.3910    0.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3966   -1.0621   -1.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3722    0.2615   -0.6427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6859    1.4925   -0.9094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0584    1.4456    1.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5338   -0.7680    1.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1879   -1.8671   -0.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7122    1.2858   -0.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1852    1.4009    2.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8709    0.9184    2.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3231    2.4423    1.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0674    0.5879    1.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6055   -1.7722    1.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3445   -0.9028    2.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0246   -3.1772    0.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0943   -2.5499    2.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6286   -2.3173   -0.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9078   -0.0393    1.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8751   -1.7335    2.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4156   -2.6269    1.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3048   -0.8838    0.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7984    1.6786    1.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2303    0.9849    2.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7498    1.5852    0.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9395    3.4451   -0.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8291    1.9306   -1.7216 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0879    0.1421   -0.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4918    1.8125   -1.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9758    0.6203   -2.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6913   -1.9030   -0.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6390   -1.2817   -2.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9566   -2.2956   -0.9636 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1061    1.1991    0.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3626   -0.9182   -1.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7211    0.8072   -2.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9835    1.3112   -0.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3550    0.8931   -1.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5928   -1.8765   -2.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7925   -0.8642   -2.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8767   -2.3743   -1.2160 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
  4  6  1  0
  3  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 13  1  0
 33 16  1  0
 30 17  1  0
 28 21  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  2 39  1  0
  3 40  1  0
  4 41  1  0
  5 42  1  0
  5 43  1  0
  5 44  1  0
  6 45  1  0
  6 46  1  0
  6 47  1  0
  7 48  1  0
  8 49  1  0
  9 50  1  0
 10 51  1  0
 11 52  1  0
 12 53  1  0
 12 54  1  0
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 15 59  1  0
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 21 65  1  0
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 22 67  1  0
 23 68  1  0
 24 69  1  0
 25 70  1  0
 26 71  1  0
 27 72  1  0
 27 73  1  0
 29 74  1  0
 29 75  1  0
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 30 77  1  0
 31 78  1  0
 31 79  1  0
 32 80  1  0
 32 81  1  0
 34 82  1  0
 34 83  1  0
 34 84  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₉H₅₀O₅

Average Molecular Weight

478.714

Monoisotopic Molecular Weight

478.36582471

IUPAC Name

14-(5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl)-4,5-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-8-one

Traditional Name

14-(5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl)-4,5-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-8-one

CAS Registry Number

Not Available

SMILES

CCC(C(C)C)C(O)C(O)C(C)C1CCC2C3CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C

InChI Identifier

InChI=1S/C29H50O5/c1-7-17(15(2)3)27(34)26(33)16(4)19-8-9-20-18-12-23(30)22-13-24(31)25(32)14-29(22,6)21(18)10-11-28(19,20)5/h15-22,24-27,31-34H,7-14H2,1-6H3

InChI Key

WADMTJKRYLAHQV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as stigmastanes and derivatives. These are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Stigmastanes and derivatives

Direct Parent

Stigmastanes and derivatives

Alternative Parents

Substituents

C24-propyl-sterol-skeleton
Triterpenoid
Stigmastane-skeleton
Tetrahydroxy bile acid, alcohol, or derivatives
Ecdysteroid
Hydroxy bile acid, alcohol, or derivatives
23-hydroxysteroid
Bile acid, alcohol, or derivatives
22-hydroxysteroid
3-hydroxysteroid
6-oxosteroid
Oxosteroid
2-hydroxysteroid
Hydroxysteroid
Cyclic alcohol
Secondary alcohol
Ketone
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

a brassinosteroids (CPD-11827 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.27	ALOGPS
logP	3.95	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	13.45	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	97.99 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	133.82 m³·mol⁻¹	ChemAxon
Polarizability	56.69 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	246.528	30932474
DeepCCS	[M+Na]+	221.73	30932474
AllCCS	[M+H]+	218.7	32859911
AllCCS	[M+H-H2O]+	217.1	32859911
AllCCS	[M+NH4]+	220.2	32859911
AllCCS	[M+Na]+	220.6	32859911
AllCCS	[M-H]-	212.7	32859911
AllCCS	[M+Na-2H]-	215.3	32859911
AllCCS	[M+HCOO]-	218.4	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	14.8741 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.75 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3183.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	179.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	222.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	165.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	336.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	729.3 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	722.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	89.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1148.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	620.6 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1739.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	358.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	486.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	168.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	191.3 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	10.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Homocastasterone	CCC(C(C)C)C(O)C(O)C(C)C1CCC2C3CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C	2850.4	Standard polar	33892256
Homocastasterone	CCC(C(C)C)C(O)C(O)C(C)C1CCC2C3CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C	3238.7	Standard non polar	33892256
Homocastasterone	CCC(C(C)C)C(O)C(O)C(C)C1CCC2C3CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C	3920.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Homocastasterone,5TMS,isomer #1	CCC(C(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)C1CCC2C3CC(O[Si](C)(C)C)=C4CC(O[Si](C)(C)C)C(O[Si](C)(C)C)CC4(C)C3CCC12C	3600.3	Semi standard non polar	33892256
Homocastasterone,5TMS,isomer #1	CCC(C(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)C1CCC2C3CC(O[Si](C)(C)C)=C4CC(O[Si](C)(C)C)C(O[Si](C)(C)C)CC4(C)C3CCC12C	3904.5	Standard non polar	33892256
Homocastasterone,5TMS,isomer #1	CCC(C(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)C1CCC2C3CC(O[Si](C)(C)C)=C4CC(O[Si](C)(C)C)C(O[Si](C)(C)C)CC4(C)C3CCC12C	3859.8	Standard polar	33892256
Homocastasterone,5TMS,isomer #2	CCC(C(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)C1CCC2C3C=C(O[Si](C)(C)C)C4CC(O[Si](C)(C)C)C(O[Si](C)(C)C)CC4(C)C3CCC12C	3615.8	Semi standard non polar	33892256
Homocastasterone,5TMS,isomer #2	CCC(C(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)C1CCC2C3C=C(O[Si](C)(C)C)C4CC(O[Si](C)(C)C)C(O[Si](C)(C)C)CC4(C)C3CCC12C	3745.4	Standard non polar	33892256
Homocastasterone,5TMS,isomer #2	CCC(C(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)C1CCC2C3C=C(O[Si](C)(C)C)C4CC(O[Si](C)(C)C)C(O[Si](C)(C)C)CC4(C)C3CCC12C	3840.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Homocastasterone GC-MS (Non-derivatized) - 70eV, Positive	splash10-03di-5305900000-917efda516198a925de1	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Homocastasterone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Homocastasterone GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Homocastasterone GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Homocastasterone GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Homocastasterone GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Homocastasterone GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Homocastasterone GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Homocastasterone GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Homocastasterone GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Homocastasterone GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Homocastasterone GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Homocastasterone GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Homocastasterone GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Homocastasterone GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Homocastasterone GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Homocastasterone GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Homocastasterone GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Homocastasterone GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Homocastasterone GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Homocastasterone GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Homocastasterone GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Homocastasterone GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Homocastasterone GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Homocastasterone GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-04	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 - Homocastasterone 10V, Positive-QTOF	splash10-004i-0102900000-c4b95196e07f1e35752d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Homocastasterone 20V, Positive-QTOF	splash10-0159-2009100000-f10cc445f1f3b9151baa	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Homocastasterone 40V, Positive-QTOF	splash10-000g-7912000000-e64a9824b3dc026cab52	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Homocastasterone 10V, Negative-QTOF	splash10-004i-0001900000-546f6a800d210176b9e8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Homocastasterone 20V, Negative-QTOF	splash10-057j-6308900000-f01e148b06ae66e9011c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Homocastasterone 40V, Negative-QTOF	splash10-00o0-3008900000-1ee76713addfeb165fbd	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

13282710

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13037422

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 Homocastasterone (HMDB0253202)

MOL for HMDB0253202 (Homocastasterone)

3D MOL for HMDB0253202 (Homocastasterone)

3D SDF for HMDB0253202 (Homocastasterone)

3D-SDF for HMDB0253202 (Homocastasterone)

PDB for HMDB0253202 (Homocastasterone)

3D PDB for HMDB0253202 (Homocastasterone)

SMILES for HMDB0253202 (Homocastasterone)

INCHI for HMDB0253202 (Homocastasterone)

Structure for HMDB0253202 (Homocastasterone)

3D Structure for HMDB0253202 (Homocastasterone)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra