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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:37:53 UTC

Update Date

2022-03-07 02:56:50 UTC

HMDB ID

HMDB0040999

Secondary Accession Numbers

HMDB40999

Metabolite Identification

Common Name

Secasterone

Description

Secasterone belongs to the class of organic compounds known as ergostane steroids. These are steroids with a structure based on the ergostane skeleton, which arises from the methylation of cholestane at the 24-position. Secasterone is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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


  Mrv0541 05061312182D          

 32 36  0  0  0  0            999 V2000
    9.0240    3.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8363    4.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1065    2.3432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2725    3.2466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6599    2.5550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1790    1.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4633    1.0466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8151    0.5362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9787    2.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7785    2.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1053   -0.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9305    0.1845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3793    1.7723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2008    3.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7421    3.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6369    2.5065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3297    0.7924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1782    1.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1294    0.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7543    1.3836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7302    0.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3055   -0.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3551    0.7758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5795    1.5697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9189    3.1378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4601    2.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3538    1.7889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9546    1.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0812   -0.9981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5544    3.8779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8246    1.7119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2202    1.3671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
 10  9  1  0  0  0  0
 14  1  1  0  0  0  0
 14  2  1  0  0  0  0
 15  3  1  0  0  0  0
 15 14  1  0  0  0  0
 16  4  1  0  0  0  0
 17 11  1  0  0  0  0
 18  7  1  0  0  0  0
 18 16  1  0  0  0  0
 19  8  1  0  0  0  0
 19 17  1  0  0  0  0
 20  9  1  0  0  0  0
 20 17  1  0  0  0  0
 21 12  1  0  0  0  0
 22 11  1  0  0  0  0
 22 21  1  0  0  0  0
 23 12  1  0  0  0  0
 24 13  1  0  0  0  0
 24 23  1  0  0  0  0
 25 15  1  0  0  0  0
 26 16  1  0  0  0  0
 26 25  1  0  0  0  0
 27  5  1  0  0  0  0
 27 10  1  0  0  0  0
 27 18  1  0  0  0  0
 27 19  1  0  0  0  0
 28  6  1  0  0  0  0
 28 13  1  0  0  0  0
 28 20  1  0  0  0  0
 28 21  1  0  0  0  0
 29 22  2  0  0  0  0
 30 25  1  0  0  0  0
 31 26  1  0  0  0  0
 32 23  1  0  0  0  0
 32 24  1  0  0  0  0
M  END

HMDB0040999
     RDKit          3D
Secasterone
 78 82  0  0  0  0  0  0  0  0999 V2000
   -4.8104    2.1021    0.9390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9058    1.1407    0.6545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5656    1.4206   -0.6975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6198   -0.3076    0.8372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9232   -1.0483    0.4901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5539   -0.9068   -0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8276   -0.7588   -1.3608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1423   -0.5238    0.3726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0687   -0.7216    1.7559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1216   -1.4384   -0.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7845   -1.4617    0.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2798    0.5079   -0.6975 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1671    0.2014   -1.8799 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6055    0.4685   -1.6399 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2291    1.1259   -2.4287 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1327   -0.1398   -0.3881 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6032   -0.0239   -0.2723 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0244    1.3994   -0.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2139    1.9465    1.0649 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1307    2.3642    0.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7509    2.0486    0.6874 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3954    0.5826    0.7122 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8905    0.0336    2.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9163    0.4506    0.6402 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3775   -0.7171    1.4506 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9265   -0.4937    1.6509 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1155   -0.3244    0.3578 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.0532   -1.8564    1.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8950   -1.4637   -0.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3241   -1.4823   -1.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2041   -1.6907    1.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5578   -2.4682   -0.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0329   -1.9976   -2.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3738   -1.5117   -2.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6918   -0.2646   -2.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843   -1.9653    1.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6052   -3.0146   -1.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4818   -3.2588    0.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0733   -2.1912   -1.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1126   -0.8555   -2.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8506   -1.2065   -0.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2635    3.4412   -0.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0370    2.5958    0.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6021    2.4195    1.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9950    0.2555    2.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7951   -1.0469    2.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3037    1.8247    0.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9483    1.4040   -0.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
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 29 72  1  0
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 30 75  1  0
 32 76  1  0
 32 77  1  0
 32 78  1  0
M  END


  Mrv0541 05061312182D          

 32 36  0  0  0  0            999 V2000
    9.0240    3.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8363    4.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1065    2.3432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2725    3.2466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6599    2.5550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1790    1.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4633    1.0466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8151    0.5362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9787    2.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7785    2.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1053   -0.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9305    0.1845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3793    1.7723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2008    3.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6369    2.5065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7543    1.3836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3055   -0.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3551    0.7758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5795    1.5697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3538    1.7889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0812   -0.9981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5544    3.8779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8246    1.7119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2202    1.3671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
 10  9  1  0  0  0  0
 14  1  1  0  0  0  0
 14  2  1  0  0  0  0
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 16  4  1  0  0  0  0
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 25 15  1  0  0  0  0
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 27  5  1  0  0  0  0
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 30 25  1  0  0  0  0
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 32 23  1  0  0  0  0
 32 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040999

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C(C)C(O)C(O)C(C)C1CCC2C3CC(=O)C4CC5OC5CC4(C)C3CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C28H46O4/c1-14(2)15(3)25(30)26(31)16(4)18-7-8-19-17-11-22(29)21-12-23-24(32-23)13-28(21,6)20(17)9-10-27(18,19)5/h14-21,23-26,30-31H,7-13H2,1-6H3

> <INCHI_KEY>
WDGGOKUICSKRHH-UHFFFAOYSA-N

> <FORMULA>
C28H46O4

> <MOLECULAR_WEIGHT>
446.6624

> <EXACT_MASS>
446.33960996

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
51.9050418058639

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
15-(3,4-dihydroxy-5,6-dimethylheptan-2-yl)-2,16-dimethyl-5-oxapentacyclo[9.7.0.0²,⁸.0⁴,⁶.0¹²,¹⁶]octadecan-9-one

> <ALOGPS_LOGP>
3.38

> <JCHEM_LOGP>
4.6633223563333335

> <ALOGPS_LOGS>
-4.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.08078619560241

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.655674475871852

> <JCHEM_PKA_STRONGEST_BASIC>
-3.254723053919168

> <JCHEM_POLAR_SURFACE_AREA>
70.06

> <JCHEM_REFRACTIVITY>
125.71079999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.87e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
15-(3,4-dihydroxy-5,6-dimethylheptan-2-yl)-2,16-dimethyl-5-oxapentacyclo[9.7.0.0²,⁸.0⁴,⁶.0¹²,¹⁶]octadecan-9-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040999
     RDKit          3D
Secasterone
 78 82  0  0  0  0  0  0  0  0999 V2000
   -4.8104    2.1021    0.9390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9058    1.1407    0.6545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5656    1.4206   -0.6975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6198   -0.3076    0.8372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9232   -1.0483    0.4901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5539   -0.9068   -0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8276   -0.7588   -1.3608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1423   -0.5238    0.3726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0687   -0.7216    1.7559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1216   -1.4384   -0.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2972   -1.2587   -1.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7845   -1.4617    0.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0445   -2.4650   -0.5811 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1240   -1.6685   -1.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0132   -0.2715   -0.8456 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2798    0.5079   -0.6975 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1671    0.2014   -1.8799 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6055    0.4685   -1.6399 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2291    1.1259   -2.4287 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1327   -0.1398   -0.3881 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6032   -0.0239   -0.2723 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0244    1.3994   -0.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2139    1.9465    1.0649 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1307    2.3642    0.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7509    2.0486    0.6874 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3954    0.5826    0.7122 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8905    0.0336    2.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9163    0.4506    0.6402 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3775   -0.7171    1.4506 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9265   -0.4937    1.6509 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1155   -0.3244    0.3578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5134    1.0539    0.4731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2886    2.4925    0.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2999    3.0448    1.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1707    1.7488    1.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7401    1.3724    1.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3670    2.1755   -0.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9937    0.4931   -1.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7903    1.8683   -1.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4046   -0.4489    1.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7986   -0.3881    0.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0532   -1.8564    1.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8950   -1.4637   -0.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5807   -2.0589    0.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3241   -1.4823   -1.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0445    0.5202    0.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2041   -1.6907    1.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5578   -2.4682   -0.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0329   -1.9976   -2.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3738   -1.5117   -2.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6918   -0.2646   -2.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843   -1.9653    1.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6052   -3.0146   -1.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4818   -3.2588    0.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0733   -2.1912   -1.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9720   -1.8016   -2.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4074    0.2637   -1.6415 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0168    1.6033   -0.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1126   -0.8555   -2.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7922    0.7780   -2.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8506   -1.2065   -0.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0437   -0.5286   -1.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9552   -0.6597    0.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8193    1.6931   -0.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2635    3.4412   -0.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0370    2.5958    0.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6021    2.4195    1.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9950    0.2555    2.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7951   -1.0469    2.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4525    0.6058    2.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5409    1.3240    1.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8444   -0.5668    2.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7135   -1.6942    1.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5431   -1.3722    2.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8016    0.3650    2.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3037    1.8247    0.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1748    1.1870    1.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9483    1.4040   -0.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 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  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 12  1  0
 31 15  1  0
 28 16  1  0
 26 20  1  0
 24 22  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  5 41  1  0
  5 42  1  0
  5 43  1  0
  6 44  1  0
  7 45  1  0
  8 46  1  0
  9 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  0
 13 53  1  0
 13 54  1  0
 14 55  1  0
 14 56  1  0
 15 57  1  0
 16 58  1  0
 17 59  1  0
 17 60  1  0
 20 61  1  0
 21 62  1  0
 21 63  1  0
 22 64  1  0
 24 65  1  0
 25 66  1  0
 25 67  1  0
 27 68  1  0
 27 69  1  0
 27 70  1  0
 28 71  1  0
 29 72  1  0
 29 73  1  0
 30 74  1  0
 30 75  1  0
 32 76  1  0
 32 77  1  0
 32 78  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      16.845   6.934   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.628   8.417   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.132   4.374   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.842   6.060   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.698   4.769   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.067   3.686   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.198   1.954   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.988   1.001   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.560   4.065   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.053   4.443   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.797  -0.003   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.737   0.344   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.575   3.308   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      15.308   7.035   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.452   5.755   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.522   4.679   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.215   1.479   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.666   3.399   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.708   1.857   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.141   2.583   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.230   0.723   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.304  -0.381   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.663   1.448   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.082   2.930   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.915   5.857   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.059   4.577   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.127   3.339   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.649   2.205   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       3.885  -1.863   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      12.235   7.239   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      12.739   3.196   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -0.411   2.552   0.000  0.00  0.00           O+0
CONECT    1   14                                                            
CONECT    2   14                                                            
CONECT    3   15                                                            
CONECT    4   16                                                            
CONECT    5   27                                                            
CONECT    6   28                                                            
CONECT    7    8   18                                                       
CONECT    8    7   19                                                       
CONECT    9   10   20                                                       
CONECT   10    9   27                                                       
CONECT   11   17   22                                                       
CONECT   12   21   23                                                       
CONECT   13   24   28                                                       
CONECT   14    1    2   15                                                  
CONECT   15    3   14   25                                                  
CONECT   16    4   18   26                                                  
CONECT   17   11   19   20                                                  
CONECT   18    7   16   27                                                  
CONECT   19    8   17   27                                                  
CONECT   20    9   17   28                                                  
CONECT   21   12   22   28                                                  
CONECT   22   11   21   29                                                  
CONECT   23   12   24   32                                                  
CONECT   24   13   23   32                                                  
CONECT   25   15   26   30                                                  
CONECT   26   16   25   31                                                  
CONECT   27    5   10   18   19                                             
CONECT   28    6   13   20   21                                             
CONECT   29   22                                                            
CONECT   30   25                                                            
CONECT   31   26                                                            
CONECT   32   23   24                                                       
MASTER        0    0    0    0    0    0    0    0   32    0   72    0
END

COMPND    HMDB0040999
HETATM    1  C1  UNL     1      -4.810   2.102   0.939  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.906   1.141   0.655  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.566   1.421  -0.698  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.620  -0.308   0.837  1.00  0.00           C  
HETATM    5  C5  UNL     1      -6.923  -1.048   0.490  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.554  -0.907  -0.009  1.00  0.00           C  
HETATM    7  O1  UNL     1      -4.828  -0.759  -1.361  1.00  0.00           O  
HETATM    8  C7  UNL     1      -3.142  -0.524   0.373  1.00  0.00           C  
HETATM    9  O2  UNL     1      -3.069  -0.722   1.756  1.00  0.00           O  
HETATM   10  C8  UNL     1      -2.122  -1.438  -0.326  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.297  -1.259  -1.781  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.785  -1.462   0.241  1.00  0.00           C  
HETATM   13  C11 UNL     1       0.045  -2.465  -0.581  1.00  0.00           C  
HETATM   14  C12 UNL     1       1.124  -1.668  -1.273  1.00  0.00           C  
HETATM   15  C13 UNL     1       1.013  -0.272  -0.846  1.00  0.00           C  
HETATM   16  C14 UNL     1       2.280   0.508  -0.697  1.00  0.00           C  
HETATM   17  C15 UNL     1       3.167   0.201  -1.880  1.00  0.00           C  
HETATM   18  C16 UNL     1       4.605   0.468  -1.640  1.00  0.00           C  
HETATM   19  O3  UNL     1       5.229   1.126  -2.429  1.00  0.00           O  
HETATM   20  C17 UNL     1       5.133  -0.140  -0.388  1.00  0.00           C  
HETATM   21  C18 UNL     1       6.603  -0.024  -0.272  1.00  0.00           C  
HETATM   22  C19 UNL     1       7.024   1.399  -0.190  1.00  0.00           C  
HETATM   23  O4  UNL     1       7.214   1.947   1.065  1.00  0.00           O  
HETATM   24  C20 UNL     1       6.131   2.364   0.278  1.00  0.00           C  
HETATM   25  C21 UNL     1       4.751   2.049   0.687  1.00  0.00           C  
HETATM   26  C22 UNL     1       4.395   0.583   0.712  1.00  0.00           C  
HETATM   27  C23 UNL     1       4.891   0.034   2.035  1.00  0.00           C  
HETATM   28  C24 UNL     1       2.916   0.451   0.640  1.00  0.00           C  
HETATM   29  C25 UNL     1       2.377  -0.717   1.451  1.00  0.00           C  
HETATM   30  C26 UNL     1       0.926  -0.494   1.651  1.00  0.00           C  
HETATM   31  C27 UNL     1       0.115  -0.324   0.358  1.00  0.00           C  
HETATM   32  C28 UNL     1      -0.513   1.054   0.473  1.00  0.00           C  
HETATM   33  H1  UNL     1      -4.289   2.492   0.038  1.00  0.00           H  
HETATM   34  H2  UNL     1      -5.300   3.045   1.362  1.00  0.00           H  
HETATM   35  H3  UNL     1      -4.171   1.749   1.744  1.00  0.00           H  
HETATM   36  H4  UNL     1      -6.740   1.372   1.395  1.00  0.00           H  
HETATM   37  H5  UNL     1      -7.367   2.175  -0.615  1.00  0.00           H  
HETATM   38  H6  UNL     1      -6.994   0.493  -1.075  1.00  0.00           H  
HETATM   39  H7  UNL     1      -5.790   1.868  -1.362  1.00  0.00           H  
HETATM   40  H8  UNL     1      -5.405  -0.449   1.939  1.00  0.00           H  
HETATM   41  H9  UNL     1      -7.799  -0.388   0.583  1.00  0.00           H  
HETATM   42  H10 UNL     1      -7.053  -1.856   1.241  1.00  0.00           H  
HETATM   43  H11 UNL     1      -6.895  -1.464  -0.516  1.00  0.00           H  
HETATM   44  H12 UNL     1      -4.581  -2.059   0.119  1.00  0.00           H  
HETATM   45  H13 UNL     1      -5.324  -1.482  -1.777  1.00  0.00           H  
HETATM   46  H14 UNL     1      -3.044   0.520   0.053  1.00  0.00           H  
HETATM   47  H15 UNL     1      -3.204  -1.691   1.896  1.00  0.00           H  
HETATM   48  H16 UNL     1      -2.558  -2.468  -0.097  1.00  0.00           H  
HETATM   49  H17 UNL     1      -3.033  -1.998  -2.154  1.00  0.00           H  
HETATM   50  H18 UNL     1      -1.374  -1.512  -2.386  1.00  0.00           H  
HETATM   51  H19 UNL     1      -2.692  -0.265  -2.082  1.00  0.00           H  
HETATM   52  H20 UNL     1      -0.884  -1.965   1.257  1.00  0.00           H  
HETATM   53  H21 UNL     1      -0.605  -3.015  -1.281  1.00  0.00           H  
HETATM   54  H22 UNL     1       0.482  -3.259   0.079  1.00  0.00           H  
HETATM   55  H23 UNL     1       2.073  -2.191  -1.080  1.00  0.00           H  
HETATM   56  H24 UNL     1       0.972  -1.802  -2.386  1.00  0.00           H  
HETATM   57  H25 UNL     1       0.407   0.264  -1.642  1.00  0.00           H  
HETATM   58  H26 UNL     1       2.017   1.603  -0.861  1.00  0.00           H  
HETATM   59  H27 UNL     1       3.113  -0.856  -2.201  1.00  0.00           H  
HETATM   60  H28 UNL     1       2.792   0.778  -2.762  1.00  0.00           H  
HETATM   61  H29 UNL     1       4.851  -1.206  -0.389  1.00  0.00           H  
HETATM   62  H30 UNL     1       7.044  -0.529  -1.184  1.00  0.00           H  
HETATM   63  H31 UNL     1       6.955  -0.660   0.574  1.00  0.00           H  
HETATM   64  H32 UNL     1       7.819   1.693  -0.938  1.00  0.00           H  
HETATM   65  H33 UNL     1       6.263   3.441  -0.042  1.00  0.00           H  
HETATM   66  H34 UNL     1       4.037   2.596   0.070  1.00  0.00           H  
HETATM   67  H35 UNL     1       4.602   2.420   1.741  1.00  0.00           H  
HETATM   68  H36 UNL     1       5.995   0.255   2.116  1.00  0.00           H  
HETATM   69  H37 UNL     1       4.795  -1.047   2.130  1.00  0.00           H  
HETATM   70  H38 UNL     1       4.453   0.606   2.898  1.00  0.00           H  
HETATM   71  H39 UNL     1       2.541   1.324   1.270  1.00  0.00           H  
HETATM   72  H40 UNL     1       2.844  -0.567   2.475  1.00  0.00           H  
HETATM   73  H41 UNL     1       2.713  -1.694   1.144  1.00  0.00           H  
HETATM   74  H42 UNL     1       0.543  -1.372   2.247  1.00  0.00           H  
HETATM   75  H43 UNL     1       0.802   0.365   2.342  1.00  0.00           H  
HETATM   76  H44 UNL     1       0.304   1.825   0.666  1.00  0.00           H  
HETATM   77  H45 UNL     1      -1.175   1.187   1.322  1.00  0.00           H  
HETATM   78  H46 UNL     1      -0.948   1.404  -0.485  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3    4   36
CONECT    3   37   38   39
CONECT    4    5    6   40
CONECT    5   41   42   43
CONECT    6    7    8   44
CONECT    7   45
CONECT    8    9   10   46
CONECT    9   47
CONECT   10   11   12   48
CONECT   11   49   50   51
CONECT   12   13   31   52
CONECT   13   14   53   54
CONECT   14   15   55   56
CONECT   15   16   31   57
CONECT   16   17   28   58
CONECT   17   18   59   60
CONECT   18   19   19   20
CONECT   20   21   26   61
CONECT   21   22   62   63
CONECT   22   23   24   64
CONECT   23   24
CONECT   24   25   65
CONECT   25   26   66   67
CONECT   26   27   28
CONECT   27   68   69   70
CONECT   28   29   71
CONECT   29   30   72   73
CONECT   30   31   74   75
CONECT   31   32
CONECT   32   76   77   78
END

HMDB0040999
     RDKit          3D
Secasterone
 78 82  0  0  0  0  0  0  0  0999 V2000
   -4.8104    2.1021    0.9390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9058    1.1407    0.6545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5656    1.4206   -0.6975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6198   -0.3076    0.8372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9232   -1.0483    0.4901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5539   -0.9068   -0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8276   -0.7588   -1.3608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1423   -0.5238    0.3726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0687   -0.7216    1.7559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1216   -1.4384   -0.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2972   -1.2587   -1.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7845   -1.4617    0.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0445   -2.4650   -0.5811 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1240   -1.6685   -1.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0132   -0.2715   -0.8456 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2798    0.5079   -0.6975 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1671    0.2014   -1.8799 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6055    0.4685   -1.6399 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2291    1.1259   -2.4287 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1327   -0.1398   -0.3881 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6032   -0.0239   -0.2723 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0244    1.3994   -0.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2139    1.9465    1.0649 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1307    2.3642    0.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7509    2.0486    0.6874 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3954    0.5826    0.7122 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8905    0.0336    2.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9163    0.4506    0.6402 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3775   -0.7171    1.4506 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9265   -0.4937    1.6509 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1155   -0.3244    0.3578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5134    1.0539    0.4731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2886    2.4925    0.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2999    3.0448    1.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1707    1.7488    1.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7401    1.3724    1.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3670    2.1755   -0.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9937    0.4931   -1.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7903    1.8683   -1.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4046   -0.4489    1.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7986   -0.3881    0.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0532   -1.8564    1.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8950   -1.4637   -0.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5807   -2.0589    0.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3241   -1.4823   -1.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0445    0.5202    0.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2041   -1.6907    1.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5578   -2.4682   -0.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0329   -1.9976   -2.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3738   -1.5117   -2.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6918   -0.2646   -2.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843   -1.9653    1.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6052   -3.0146   -1.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4818   -3.2588    0.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0733   -2.1912   -1.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9720   -1.8016   -2.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4074    0.2637   -1.6415 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0168    1.6033   -0.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1126   -0.8555   -2.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7922    0.7780   -2.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8506   -1.2065   -0.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0437   -0.5286   -1.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9552   -0.6597    0.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8193    1.6931   -0.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2635    3.4412   -0.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0370    2.5958    0.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6021    2.4195    1.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9950    0.2555    2.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7951   -1.0469    2.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4525    0.6058    2.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5409    1.3240    1.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8444   -0.5668    2.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7135   -1.6942    1.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5431   -1.3722    2.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8016    0.3650    2.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3037    1.8247    0.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1748    1.1870    1.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9483    1.4040   -0.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 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  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 12  1  0
 31 15  1  0
 28 16  1  0
 26 20  1  0
 24 22  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  5 41  1  0
  5 42  1  0
  5 43  1  0
  6 44  1  0
  7 45  1  0
  8 46  1  0
  9 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  0
 13 53  1  0
 13 54  1  0
 14 55  1  0
 14 56  1  0
 15 57  1  0
 16 58  1  0
 17 59  1  0
 17 60  1  0
 20 61  1  0
 21 62  1  0
 21 63  1  0
 22 64  1  0
 24 65  1  0
 25 66  1  0
 25 67  1  0
 27 68  1  0
 27 69  1  0
 27 70  1  0
 28 71  1  0
 29 72  1  0
 29 73  1  0
 30 74  1  0
 30 75  1  0
 32 76  1  0
 32 77  1  0
 32 78  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Secasterone	MeSH
(22R,23R,24S)-22,23-Dihydroxy-2alpha,3alpha-epoxy-24-methyl-5alpha-cholest-6-one	MeSH
2,3-Diepisecasterone	MeSH

Chemical Formula

C₂₈H₄₆O₄

Average Molecular Weight

446.6624

Monoisotopic Molecular Weight

446.33960996

IUPAC Name

15-(3,4-dihydroxy-5,6-dimethylheptan-2-yl)-2,16-dimethyl-5-oxapentacyclo[9.7.0.0²,⁸.0⁴,⁶.0¹²,¹⁶]octadecan-9-one

Traditional Name

15-(3,4-dihydroxy-5,6-dimethylheptan-2-yl)-2,16-dimethyl-5-oxapentacyclo[9.7.0.0²,⁸.0⁴,⁶.0¹²,¹⁶]octadecan-9-one

CAS Registry Number

164321-81-7

SMILES

CC(C)C(C)C(O)C(O)C(C)C1CCC2C3CC(=O)C4CC5OC5CC4(C)C3CCC12C

InChI Identifier

InChI=1S/C28H46O4/c1-14(2)15(3)25(30)26(31)16(4)18-7-8-19-17-11-22(29)21-12-23-24(32-23)13-28(21,6)20(17)9-10-27(18,19)5/h14-21,23-26,30-31H,7-13H2,1-6H3

InChI Key

WDGGOKUICSKRHH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ergostane steroids. These are steroids with a structure based on the ergostane skeleton, which arises from the methylation of cholestane at the 24-position.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Ergostane steroids

Direct Parent

Ergostane steroids

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0040999)
Cell membrane (HMDB: HMDB0040999)

Biofluid or Excreta

Urine (HMDB: HMDB0040999)

Tissue substructure

Hepatic tissue (HMDB: HMDB0040999)

Cellular substructure

Extracellular (HMDB: HMDB0040999)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040999)

Source

Endogenous

Endogenous (HMDB: HMDB0040999)

Plant

Poaceae (HMDB: HMDB0040999)

Animal

Animal (HMDB: HMDB0040999)

Exogenous

Food

Food (HMDB: HMDB0040999)

Cereal and cereal product

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Cereal

Rye (FooDB: FOOD00169)

Cereals and cereal products (FooDB: FOOD00858)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0040999)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0040999)

Cellular process

Cell signaling (HMDB: HMDB0040999)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0040999)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0040999)

Nutrient

Nutrient (HMDB: HMDB0040999)

Molecular messenger

Signaling molecule (HMDB: HMDB0040999)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0040999)

Emulsifier (HMDB: HMDB0040999)

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
Water Solubility	0.0069 g/L	ALOGPS
logP	3.38	ALOGPS
logP	4.66	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	13.66	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	70.06 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	125.71 m³·mol⁻¹	ChemAxon
Polarizability	51.91 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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]+	204.887	31661259
DarkChem	[M-H]-	200.729	31661259
DeepCCS	[M-2H]-	237.886	30932474
DeepCCS	[M+Na]+	213.098	30932474
AllCCS	[M+H]+	212.2	32859911
AllCCS	[M+H-H2O]+	210.4	32859911
AllCCS	[M+NH4]+	213.9	32859911
AllCCS	[M+Na]+	214.3	32859911
AllCCS	[M-H]-	210.2	32859911
AllCCS	[M+Na-2H]-	212.3	32859911
AllCCS	[M+HCOO]-	214.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Secasterone	CC(C)C(C)C(O)C(O)C(C)C1CCC2C3CC(=O)C4CC5OC5CC4(C)C3CCC12C	3322.3	Standard polar	33892256
Secasterone	CC(C)C(C)C(O)C(O)C(C)C1CCC2C3CC(=O)C4CC5OC5CC4(C)C3CCC12C	3266.0	Standard non polar	33892256
Secasterone	CC(C)C(C)C(O)C(O)C(C)C1CCC2C3CC(=O)C4CC5OC5CC4(C)C3CCC12C	3688.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Secasterone,1TMS,isomer #1	CC(C)C(C)C(O[Si](C)(C)C)C(O)C(C)C1CCC2C3CC(=O)C4CC5OC5CC4(C)C3CCC12C	3662.3	Semi standard non polar	33892256
Secasterone,1TMS,isomer #2	CC(C)C(C)C(O)C(O[Si](C)(C)C)C(C)C1CCC2C3CC(=O)C4CC5OC5CC4(C)C3CCC12C	3639.5	Semi standard non polar	33892256
Secasterone,1TMS,isomer #3	CC(C)C(C)C(O)C(O)C(C)C1CCC2C3CC(O[Si](C)(C)C)=C4CC5OC5CC4(C)C3CCC12C	3616.8	Semi standard non polar	33892256
Secasterone,1TMS,isomer #4	CC(C)C(C)C(O)C(O)C(C)C1CCC2C3C=C(O[Si](C)(C)C)C4CC5OC5CC4(C)C3CCC12C	3658.1	Semi standard non polar	33892256
Secasterone,2TMS,isomer #1	CC(C)C(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)C1CCC2C3CC(=O)C4CC5OC5CC4(C)C3CCC12C	3546.8	Semi standard non polar	33892256
Secasterone,2TMS,isomer #2	CC(C)C(C)C(O[Si](C)(C)C)C(O)C(C)C1CCC2C3CC(O[Si](C)(C)C)=C4CC5OC5CC4(C)C3CCC12C	3544.2	Semi standard non polar	33892256
Secasterone,2TMS,isomer #3	CC(C)C(C)C(O[Si](C)(C)C)C(O)C(C)C1CCC2C3C=C(O[Si](C)(C)C)C4CC5OC5CC4(C)C3CCC12C	3540.8	Semi standard non polar	33892256
Secasterone,2TMS,isomer #4	CC(C)C(C)C(O)C(O[Si](C)(C)C)C(C)C1CCC2C3CC(O[Si](C)(C)C)=C4CC5OC5CC4(C)C3CCC12C	3520.6	Semi standard non polar	33892256
Secasterone,2TMS,isomer #5	CC(C)C(C)C(O)C(O[Si](C)(C)C)C(C)C1CCC2C3C=C(O[Si](C)(C)C)C4CC5OC5CC4(C)C3CCC12C	3512.9	Semi standard non polar	33892256
Secasterone,3TMS,isomer #1	CC(C)C(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)C1CCC2C3CC(O[Si](C)(C)C)=C4CC5OC5CC4(C)C3CCC12C	3448.2	Semi standard non polar	33892256
Secasterone,3TMS,isomer #1	CC(C)C(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)C1CCC2C3CC(O[Si](C)(C)C)=C4CC5OC5CC4(C)C3CCC12C	3529.4	Standard non polar	33892256
Secasterone,3TMS,isomer #2	CC(C)C(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)C1CCC2C3C=C(O[Si](C)(C)C)C4CC5OC5CC4(C)C3CCC12C	3429.4	Semi standard non polar	33892256
Secasterone,3TMS,isomer #2	CC(C)C(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)C1CCC2C3C=C(O[Si](C)(C)C)C4CC5OC5CC4(C)C3CCC12C	3377.2	Standard non polar	33892256
Secasterone,1TBDMS,isomer #1	CC(C)C(C)C(O[Si](C)(C)C(C)(C)C)C(O)C(C)C1CCC2C3CC(=O)C4CC5OC5CC4(C)C3CCC12C	3895.9	Semi standard non polar	33892256
Secasterone,1TBDMS,isomer #2	CC(C)C(C)C(O)C(O[Si](C)(C)C(C)(C)C)C(C)C1CCC2C3CC(=O)C4CC5OC5CC4(C)C3CCC12C	3879.3	Semi standard non polar	33892256
Secasterone,1TBDMS,isomer #3	CC(C)C(C)C(O)C(O)C(C)C1CCC2C3CC(O[Si](C)(C)C(C)(C)C)=C4CC5OC5CC4(C)C3CCC12C	3873.0	Semi standard non polar	33892256
Secasterone,1TBDMS,isomer #4	CC(C)C(C)C(O)C(O)C(C)C1CCC2C3C=C(O[Si](C)(C)C(C)(C)C)C4CC5OC5CC4(C)C3CCC12C	3893.4	Semi standard non polar	33892256
Secasterone,2TBDMS,isomer #1	CC(C)C(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(C)C1CCC2C3CC(=O)C4CC5OC5CC4(C)C3CCC12C	4032.4	Semi standard non polar	33892256
Secasterone,2TBDMS,isomer #2	CC(C)C(C)C(O[Si](C)(C)C(C)(C)C)C(O)C(C)C1CCC2C3CC(O[Si](C)(C)C(C)(C)C)=C4CC5OC5CC4(C)C3CCC12C	4011.6	Semi standard non polar	33892256
Secasterone,2TBDMS,isomer #3	CC(C)C(C)C(O[Si](C)(C)C(C)(C)C)C(O)C(C)C1CCC2C3C=C(O[Si](C)(C)C(C)(C)C)C4CC5OC5CC4(C)C3CCC12C	4010.9	Semi standard non polar	33892256
Secasterone,2TBDMS,isomer #4	CC(C)C(C)C(O)C(O[Si](C)(C)C(C)(C)C)C(C)C1CCC2C3CC(O[Si](C)(C)C(C)(C)C)=C4CC5OC5CC4(C)C3CCC12C	3989.8	Semi standard non polar	33892256
Secasterone,2TBDMS,isomer #5	CC(C)C(C)C(O)C(O[Si](C)(C)C(C)(C)C)C(C)C1CCC2C3C=C(O[Si](C)(C)C(C)(C)C)C4CC5OC5CC4(C)C3CCC12C	3989.1	Semi standard non polar	33892256
Secasterone,3TBDMS,isomer #1	CC(C)C(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(C)C1CCC2C3CC(O[Si](C)(C)C(C)(C)C)=C4CC5OC5CC4(C)C3CCC12C	4142.0	Semi standard non polar	33892256
Secasterone,3TBDMS,isomer #1	CC(C)C(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(C)C1CCC2C3CC(O[Si](C)(C)C(C)(C)C)=C4CC5OC5CC4(C)C3CCC12C	4231.9	Standard non polar	33892256
Secasterone,3TBDMS,isomer #2	CC(C)C(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(C)C1CCC2C3C=C(O[Si](C)(C)C(C)(C)C)C4CC5OC5CC4(C)C3CCC12C	4141.5	Semi standard non polar	33892256
Secasterone,3TBDMS,isomer #2	CC(C)C(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(C)C1CCC2C3C=C(O[Si](C)(C)C(C)(C)C)C4CC5OC5CC4(C)C3CCC12C	3957.2	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Secasterone GC-MS (Non-derivatized) - 70eV, Positive	splash10-002f-8547900000-da6ec891e5c15c253d5b	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Secasterone GC-MS (2 TMS) - 70eV, Positive	splash10-004i-3221190000-d5ead7fbe172d2061b49	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Secasterone 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 - Secasterone 10V, Positive-QTOF	splash10-002b-1101900000-c115dd23a7668ec641cd	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Secasterone 20V, Positive-QTOF	splash10-0g29-9318600000-ae9f9d45da0c135da839	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Secasterone 40V, Positive-QTOF	splash10-0zn9-9422200000-cf2a93d8019204cc308c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Secasterone 10V, Negative-QTOF	splash10-0002-0000900000-a6ea2f258516e78e31be	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Secasterone 20V, Negative-QTOF	splash10-00tb-7308900000-52e17b227d5e13f84d07	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Secasterone 40V, Negative-QTOF	splash10-00xs-9105100000-bb6cd929828aeac2f16f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Secasterone 10V, Negative-QTOF	splash10-0002-0000900000-e535a0246aadde0c6cd4	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Secasterone 20V, Negative-QTOF	splash10-0002-0102900000-ed5f7a04a2d9482da2ee	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Secasterone 40V, Negative-QTOF	splash10-05mk-3019700000-af75aef03cc3af0dc10a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Secasterone 10V, Positive-QTOF	splash10-00kb-0037900000-30fcecc72fc8722febeb	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Secasterone 20V, Positive-QTOF	splash10-014j-3359200000-964aa7287c335157479d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Secasterone 40V, Positive-QTOF	splash10-059i-5920000000-69a4e98f2a9ea489f377	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular

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

FDB020859

KNApSAcK ID

C00037797

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

76031895

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

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 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Secasterone (HMDB0040999)

MOL for HMDB0040999 (Secasterone)

3D MOL for HMDB0040999 (Secasterone)

3D SDF for HMDB0040999 (Secasterone)

3D-SDF for HMDB0040999 (Secasterone)

PDB for HMDB0040999 (Secasterone)

3D PDB for HMDB0040999 (Secasterone)

SMILES for HMDB0040999 (Secasterone)

INCHI for HMDB0040999 (Secasterone)

Structure for HMDB0040999 (Secasterone)

3D Structure for HMDB0040999 (Secasterone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra