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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:47:09 UTC

Update Date

2022-03-07 02:53:12 UTC

HMDB ID

HMDB0032004

Secondary Accession Numbers

HMDB32004

Metabolite Identification

Common Name

Ergostane-3,6-dione

Description

Ergostane-3,6-dione belongs to the class of organic compounds known as ergosterols and derivatives. These are steroids containing ergosta-5,7,22-trien-3beta-ol or a derivative thereof, which is based on the 3beta-hydroxylated ergostane skeleton. Based on a literature review a significant number of articles have been published on Ergostane-3,6-dione.

Structure

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


  Mrv0541 05061306172D          

 30 33  0  0  0  0            999 V2000
    5.3818   -3.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6673   -2.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9529   -4.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8094   -2.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9544   -2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5276   -2.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2384   -3.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5239   -3.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0087   -4.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2018   -4.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1415   -1.6763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7206   -2.1909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3346   -1.8478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0864   -2.3624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4386   -3.0740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5697   -4.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6673   -3.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9529   -3.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8094   -3.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6936   -2.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0177   -3.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0950   -3.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2107   -3.7601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2726   -2.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6316   -3.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3767   -4.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3413   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0796   -2.6324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5005   -2.1178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9287   -4.6432    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
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 17  1  1  0  0  0  0
 17  2  1  0  0  0  0
 18  3  1  0  0  0  0
 18  7  1  0  0  0  0
 18 17  1  0  0  0  0
 19  4  1  0  0  0  0
 19  8  1  0  0  0  0
 20 11  1  0  0  0  0
 20 15  1  0  0  0  0
 21 16  1  0  0  0  0
 22  9  1  0  0  0  0
 22 19  1  0  0  0  0
 23 10  1  0  0  0  0
 23 21  1  0  0  0  0
 24 12  1  0  0  0  0
 24 21  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 14  1  0  0  0  0
 27 22  1  0  0  0  0
 27 23  1  0  0  0  0
 28  6  1  0  0  0  0
 28 13  1  0  0  0  0
 28 24  1  0  0  0  0
 28 25  1  0  0  0  0
 29 20  2  0  0  0  0
 30 26  2  0  0  0  0
M  END

HMDB0032004
     RDKit          3D
Ergostane-3,6-dione
 76 79  0  0  0  0  0  0  0  0999 V2000
    7.6721   -1.2322   -0.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3757   -0.6140    0.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7589    0.5803    1.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4614   -0.2873   -0.9563 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1522   -1.5670   -1.7018 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2051    0.4263   -0.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4785   -0.4873    0.4327 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1844    0.0805    0.9557 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5332    1.3488    1.6768 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1192    0.0498   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3180   -0.5922   -1.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2480   -0.0193   -0.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4072    0.2091   -0.5045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6875    0.2245    1.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3728    0.9372    1.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5493    0.6358   -0.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9479    1.7292   -1.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0693    0.7434    0.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3004    1.3473   -0.9662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8812    0.9051   -1.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2195    0.6245    0.2609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2698    1.9550    0.9360 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4497   -1.0778    0.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0038   -0.6834   -1.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5518   -2.3024   -0.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9626   -1.3822    0.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7552    0.3835    1.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0788    0.7666    1.8770 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8798    1.5032    0.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4600    1.0606    2.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9100    2.1693    1.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4666    0.5300   -0.9829 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6096   -2.0658   -0.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4537   -1.4551   -1.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8940   -2.5703    0.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2842   -2.0161    1.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.6564   -1.5878   -1.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2920    0.0658   -2.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4664    0.8139    1.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6455   -0.7581    1.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
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 16 17  2  0
 16 18  1  0
 18 19  1  0
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 20 22  1  0
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 29 13  1  0
 26 14  1  0
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  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
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  6 42  1  0
  6 43  1  0
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 28 72  1  0
 28 73  1  0
 30 74  1  0
 30 75  1  0
 30 76  1  0
M  END


  Mrv0541 05061306172D          

 30 33  0  0  0  0            999 V2000
    5.3818   -3.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6673   -2.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9529   -4.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8094   -2.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9544   -2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5276   -2.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2384   -3.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5239   -3.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0087   -4.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2018   -4.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1415   -1.6763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7206   -2.1909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3346   -1.8478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0864   -2.3624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4386   -3.0740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5697   -4.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6673   -3.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0796   -2.6324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  9  1  0  0  0  0
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 27  5  1  0  0  0  0
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 28  6  1  0  0  0  0
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 28 24  1  0  0  0  0
 28 25  1  0  0  0  0
 29 20  2  0  0  0  0
 30 26  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032004

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C(C)CCC(C)C1CCC2C3CC(=O)C4CC(=O)CCC4(C)C3CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C28H46O2/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-16-26(30)25-15-20(29)11-13-28(25,6)24(21)12-14-27(22,23)5/h17-19,21-25H,7-16H2,1-6H3

> <INCHI_KEY>
VETZNBAGZJYCQT-UHFFFAOYSA-N

> <FORMULA>
C28H46O2

> <MOLECULAR_WEIGHT>
414.6636

> <EXACT_MASS>
414.349780716

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
50.92474950625513

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14-(5,6-dimethylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,8-dione

> <ALOGPS_LOGP>
5.71

> <JCHEM_LOGP>
7.089737866666667

> <ALOGPS_LOGS>
-6.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.767757604997048

> <JCHEM_PKA_STRONGEST_BASIC>
-7.095221451736972

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
123.95429999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.47e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-(5,6-dimethylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,8-dione

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0032004
     RDKit          3D
Ergostane-3,6-dione
 76 79  0  0  0  0  0  0  0  0999 V2000
    7.6721   -1.2322   -0.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3757   -0.6140    0.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7589    0.5803    1.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4614   -0.2873   -0.9563 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1522   -1.5670   -1.7018 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2051    0.4263   -0.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4785   -0.4873    0.4327 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1844    0.0805    0.9557 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5332    1.3488    1.6768 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1192    0.0498   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7810   -1.3595   -0.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2762   -1.7183    0.6003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0286   -0.4462    0.9175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4371   -0.6025    0.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6886   -1.6562   -0.5365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9492   -1.3797   -1.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0435   -1.6921   -2.4713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9985   -0.7196   -0.5468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3180   -0.5922   -1.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2480   -0.0193   -0.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4072    0.2091   -0.5045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6875    0.2245    1.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3728    0.9372    1.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5493    0.6358   -0.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9479    1.7292   -1.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0693    0.7434    0.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3004    1.3473   -0.9662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8812    0.9051   -1.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2195    0.6245    0.2609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2698    1.9550    0.9360 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4497   -1.0778    0.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0038   -0.6834   -1.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5518   -2.3024   -0.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9626   -1.3822    0.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7552    0.3835    1.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0788    0.7666    1.8770 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8798    1.5032    0.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0662    0.3396   -1.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9662   -2.4170   -1.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0790   -1.8358   -2.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3490   -1.4508   -2.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6189    0.6312   -1.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3943    1.3764   -0.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3189   -1.4308   -0.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1577   -0.5597    1.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9524   -0.6285    1.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8302    1.6225    2.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4600    1.0606    2.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9100    2.1693    1.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4666    0.5300   -0.9829 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6096   -2.0658   -0.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4537   -1.4551   -1.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8940   -2.5703    0.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2842   -2.0161    1.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9854   -0.2254    2.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0247   -0.9375    1.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9059   -1.8321   -1.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8930   -2.6529   -0.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1750   -1.3445    0.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6564   -1.5878   -1.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2920    0.0658   -2.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4664    0.8139    1.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6455   -0.7581    1.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7763    0.5579    2.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4723    2.0346    1.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0456    1.9770   -0.9830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7982    1.4549   -2.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4260    2.6523   -0.7603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9938    1.3245    1.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4109    2.4715   -0.9997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8176    1.0212   -1.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3109    1.8123   -1.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7007    0.1437   -1.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6293    2.5272    0.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4713    1.9183    2.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0952    2.6322    0.5437 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
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 10  1  0
 29 13  1  0
 26 14  1  0
 24 18  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  0
  7 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
  9 49  1  0
 10 50  1  0
 11 51  1  0
 11 52  1  0
 12 53  1  0
 12 54  1  0
 13 55  1  0
 14 56  1  0
 15 57  1  0
 15 58  1  0
 18 59  1  0
 19 60  1  0
 19 61  1  0
 22 62  1  0
 22 63  1  0
 23 64  1  0
 23 65  1  0
 25 66  1  0
 25 67  1  0
 25 68  1  0
 26 69  1  0
 27 70  1  0
 27 71  1  0
 28 72  1  0
 28 73  1  0
 30 74  1  0
 30 75  1  0
 30 76  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      10.046  -6.501   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.712  -4.191   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.379  -8.041   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.378  -4.191   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.782  -4.844   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.852  -3.769   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.045  -5.731   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.711  -6.501   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.883  -8.032   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.377  -8.353   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.864  -3.129   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.345  -4.090   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.358  -3.449   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.161  -4.410   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.419  -5.738   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.930  -7.843   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.712  -5.731   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.379  -6.501   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.378  -5.731   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.895  -4.274   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.900  -6.699   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.044  -6.501   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.393  -7.019   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.376  -5.234   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.912  -6.058   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.437  -7.523   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.637  -5.874   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.882  -4.914   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -8.401  -3.953   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -5.467  -8.667   0.000  0.00  0.00           O+0
CONECT    1   17                                                            
CONECT    2   17                                                            
CONECT    3   18                                                            
CONECT    4   19                                                            
CONECT    5   27                                                            
CONECT    6   28                                                            
CONECT    7    8   18                                                       
CONECT    8    7   19                                                       
CONECT    9   10   22                                                       
CONECT   10    9   23                                                       
CONECT   11   13   20                                                       
CONECT   12   14   24                                                       
CONECT   13   11   28                                                       
CONECT   14   12   27                                                       
CONECT   15   20   25                                                       
CONECT   16   21   26                                                       
CONECT   17    1    2   18                                                  
CONECT   18    3    7   17                                                  
CONECT   19    4    8   22                                                  
CONECT   20   11   15   29                                                  
CONECT   21   16   23   24                                                  
CONECT   22    9   19   27                                                  
CONECT   23   10   21   27                                                  
CONECT   24   12   21   28                                                  
CONECT   25   15   26   28                                                  
CONECT   26   16   25   30                                                  
CONECT   27    5   14   22   23                                             
CONECT   28    6   13   24   25                                             
CONECT   29   20                                                            
CONECT   30   26                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

COMPND    HMDB0032004
HETATM    1  C1  UNL     1       7.672  -1.232  -0.341  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.376  -0.614   0.194  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.759   0.580   1.005  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.461  -0.287  -0.956  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.152  -1.567  -1.702  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.205   0.426  -0.525  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.478  -0.487   0.433  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.184   0.080   0.956  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.533   1.349   1.677  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.119   0.050  -0.000  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.781  -1.359  -0.412  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.276  -1.718   0.600  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.029  -0.446   0.917  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.437  -0.602   0.499  1.00  0.00           C  
HETATM   15  C15 UNL     1      -2.689  -1.656  -0.537  1.00  0.00           C  
HETATM   16  C16 UNL     1      -3.949  -1.380  -1.315  1.00  0.00           C  
HETATM   17  O1  UNL     1      -4.044  -1.692  -2.471  1.00  0.00           O  
HETATM   18  C17 UNL     1      -4.998  -0.720  -0.547  1.00  0.00           C  
HETATM   19  C18 UNL     1      -6.318  -0.592  -1.231  1.00  0.00           C  
HETATM   20  C19 UNL     1      -7.248  -0.019  -0.185  1.00  0.00           C  
HETATM   21  O2  UNL     1      -8.407   0.209  -0.504  1.00  0.00           O  
HETATM   22  C20 UNL     1      -6.687   0.225   1.153  1.00  0.00           C  
HETATM   23  C21 UNL     1      -5.373   0.937   1.160  1.00  0.00           C  
HETATM   24  C22 UNL     1      -4.549   0.636  -0.102  1.00  0.00           C  
HETATM   25  C23 UNL     1      -4.948   1.729  -1.084  1.00  0.00           C  
HETATM   26  C24 UNL     1      -3.069   0.743   0.155  1.00  0.00           C  
HETATM   27  C25 UNL     1      -2.300   1.347  -0.966  1.00  0.00           C  
HETATM   28  C26 UNL     1      -0.881   0.905  -1.102  1.00  0.00           C  
HETATM   29  C27 UNL     1      -0.219   0.625   0.261  1.00  0.00           C  
HETATM   30  C28 UNL     1      -0.270   1.955   0.936  1.00  0.00           C  
HETATM   31  H1  UNL     1       8.450  -1.078   0.433  1.00  0.00           H  
HETATM   32  H2  UNL     1       8.004  -0.683  -1.246  1.00  0.00           H  
HETATM   33  H3  UNL     1       7.552  -2.302  -0.531  1.00  0.00           H  
HETATM   34  H4  UNL     1       5.963  -1.382   0.881  1.00  0.00           H  
HETATM   35  H5  UNL     1       7.755   0.384   1.456  1.00  0.00           H  
HETATM   36  H6  UNL     1       6.079   0.767   1.877  1.00  0.00           H  
HETATM   37  H7  UNL     1       6.880   1.503   0.390  1.00  0.00           H  
HETATM   38  H8  UNL     1       6.066   0.340  -1.667  1.00  0.00           H  
HETATM   39  H9  UNL     1       4.966  -2.417  -1.015  1.00  0.00           H  
HETATM   40  H10 UNL     1       6.079  -1.836  -2.273  1.00  0.00           H  
HETATM   41  H11 UNL     1       4.349  -1.451  -2.441  1.00  0.00           H  
HETATM   42  H12 UNL     1       3.619   0.631  -1.441  1.00  0.00           H  
HETATM   43  H13 UNL     1       4.394   1.376  -0.033  1.00  0.00           H  
HETATM   44  H14 UNL     1       3.319  -1.431  -0.053  1.00  0.00           H  
HETATM   45  H15 UNL     1       4.158  -0.560   1.328  1.00  0.00           H  
HETATM   46  H16 UNL     1       1.952  -0.628   1.826  1.00  0.00           H  
HETATM   47  H17 UNL     1       1.830   1.623   2.491  1.00  0.00           H  
HETATM   48  H18 UNL     1       3.460   1.061   2.283  1.00  0.00           H  
HETATM   49  H19 UNL     1       2.910   2.169   1.073  1.00  0.00           H  
HETATM   50  H20 UNL     1       1.467   0.530  -0.983  1.00  0.00           H  
HETATM   51  H21 UNL     1       1.610  -2.066  -0.280  1.00  0.00           H  
HETATM   52  H22 UNL     1       0.454  -1.455  -1.454  1.00  0.00           H  
HETATM   53  H23 UNL     1      -0.894  -2.570   0.344  1.00  0.00           H  
HETATM   54  H24 UNL     1       0.284  -2.016   1.537  1.00  0.00           H  
HETATM   55  H25 UNL     1      -0.985  -0.225   2.026  1.00  0.00           H  
HETATM   56  H26 UNL     1      -3.025  -0.938   1.410  1.00  0.00           H  
HETATM   57  H27 UNL     1      -1.906  -1.832  -1.256  1.00  0.00           H  
HETATM   58  H28 UNL     1      -2.893  -2.653  -0.042  1.00  0.00           H  
HETATM   59  H29 UNL     1      -5.175  -1.345   0.378  1.00  0.00           H  
HETATM   60  H30 UNL     1      -6.656  -1.588  -1.568  1.00  0.00           H  
HETATM   61  H31 UNL     1      -6.292   0.066  -2.116  1.00  0.00           H  
HETATM   62  H32 UNL     1      -7.466   0.814   1.721  1.00  0.00           H  
HETATM   63  H33 UNL     1      -6.646  -0.758   1.686  1.00  0.00           H  
HETATM   64  H34 UNL     1      -4.776   0.558   2.021  1.00  0.00           H  
HETATM   65  H35 UNL     1      -5.472   2.035   1.300  1.00  0.00           H  
HETATM   66  H36 UNL     1      -6.046   1.977  -0.983  1.00  0.00           H  
HETATM   67  H37 UNL     1      -4.798   1.455  -2.125  1.00  0.00           H  
HETATM   68  H38 UNL     1      -4.426   2.652  -0.760  1.00  0.00           H  
HETATM   69  H39 UNL     1      -2.994   1.325   1.124  1.00  0.00           H  
HETATM   70  H40 UNL     1      -2.411   2.471  -1.000  1.00  0.00           H  
HETATM   71  H41 UNL     1      -2.818   1.021  -1.919  1.00  0.00           H  
HETATM   72  H42 UNL     1      -0.311   1.812  -1.476  1.00  0.00           H  
HETATM   73  H43 UNL     1      -0.701   0.144  -1.846  1.00  0.00           H  
HETATM   74  H44 UNL     1       0.629   2.527   0.631  1.00  0.00           H  
HETATM   75  H45 UNL     1      -0.471   1.918   2.012  1.00  0.00           H  
HETATM   76  H46 UNL     1      -1.095   2.632   0.544  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3    4   34
CONECT    3   35   36   37
CONECT    4    5    6   38
CONECT    5   39   40   41
CONECT    6    7   42   43
CONECT    7    8   44   45
CONECT    8    9   10   46
CONECT    9   47   48   49
CONECT   10   11   29   50
CONECT   11   12   51   52
CONECT   12   13   53   54
CONECT   13   14   29   55
CONECT   14   15   26   56
CONECT   15   16   57   58
CONECT   16   17   17   18
CONECT   18   19   24   59
CONECT   19   20   60   61
CONECT   20   21   21   22
CONECT   22   23   62   63
CONECT   23   24   64   65
CONECT   24   25   26
CONECT   25   66   67   68
CONECT   26   27   69
CONECT   27   28   70   71
CONECT   28   29   72   73
CONECT   29   30
CONECT   30   74   75   76
END

HMDB0032004
     RDKit          3D
Ergostane-3,6-dione
 76 79  0  0  0  0  0  0  0  0999 V2000
    7.6721   -1.2322   -0.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3757   -0.6140    0.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7589    0.5803    1.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4614   -0.2873   -0.9563 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1522   -1.5670   -1.7018 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2051    0.4263   -0.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4785   -0.4873    0.4327 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1844    0.0805    0.9557 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5332    1.3488    1.6768 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1192    0.0498   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7810   -1.3595   -0.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2762   -1.7183    0.6003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0286   -0.4462    0.9175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4371   -0.6025    0.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6886   -1.6562   -0.5365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9492   -1.3797   -1.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0435   -1.6921   -2.4713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9985   -0.7196   -0.5468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3180   -0.5922   -1.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2480   -0.0193   -0.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4072    0.2091   -0.5045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6875    0.2245    1.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3728    0.9372    1.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5493    0.6358   -0.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9479    1.7292   -1.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0693    0.7434    0.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3004    1.3473   -0.9662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8812    0.9051   -1.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2195    0.6245    0.2609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2698    1.9550    0.9360 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4497   -1.0778    0.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0038   -0.6834   -1.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5518   -2.3024   -0.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9626   -1.3822    0.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7552    0.3835    1.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0788    0.7666    1.8770 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8798    1.5032    0.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0662    0.3396   -1.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9662   -2.4170   -1.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0790   -1.8358   -2.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3490   -1.4508   -2.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6189    0.6312   -1.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3943    1.3764   -0.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3189   -1.4308   -0.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1577   -0.5597    1.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9524   -0.6285    1.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8302    1.6225    2.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4600    1.0606    2.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9100    2.1693    1.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4666    0.5300   -0.9829 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6096   -2.0658   -0.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4537   -1.4551   -1.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8940   -2.5703    0.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2842   -2.0161    1.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9854   -0.2254    2.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0247   -0.9375    1.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9059   -1.8321   -1.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8930   -2.6529   -0.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1750   -1.3445    0.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6564   -1.5878   -1.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2920    0.0658   -2.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4664    0.8139    1.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6455   -0.7581    1.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7763    0.5579    2.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4723    2.0346    1.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0456    1.9770   -0.9830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7982    1.4549   -2.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4260    2.6523   -0.7603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9938    1.3245    1.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4109    2.4715   -0.9997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8176    1.0212   -1.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3109    1.8123   -1.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7007    0.1437   -1.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6293    2.5272    0.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4713    1.9183    2.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0952    2.6322    0.5437 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
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 10  1  0
 29 13  1  0
 26 14  1  0
 24 18  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  0
  7 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
  9 49  1  0
 10 50  1  0
 11 51  1  0
 11 52  1  0
 12 53  1  0
 12 54  1  0
 13 55  1  0
 14 56  1  0
 15 57  1  0
 15 58  1  0
 18 59  1  0
 19 60  1  0
 19 61  1  0
 22 62  1  0
 22 63  1  0
 23 64  1  0
 23 65  1  0
 25 66  1  0
 25 67  1  0
 25 68  1  0
 26 69  1  0
 27 70  1  0
 27 71  1  0
 28 72  1  0
 28 73  1  0
 30 74  1  0
 30 75  1  0
 30 76  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Campestane-3,6-dione	MeSH
3-(4-aminobutylamino)Propylsulfanylphosphonic acid	HMDB

Chemical Formula

C₂₈H₄₆O₂

Average Molecular Weight

414.6636

Monoisotopic Molecular Weight

414.349780716

IUPAC Name

14-(5,6-dimethylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,8-dione

Traditional Name

14-(5,6-dimethylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,8-dione

CAS Registry Number

88662-00-4

SMILES

CC(C)C(C)CCC(C)C1CCC2C3CC(=O)C4CC(=O)CCC4(C)C3CCC12C

InChI Identifier

InChI=1S/C28H46O2/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-16-26(30)25-15-20(29)11-13-28(25,6)24(21)12-14-27(22,23)5/h17-19,21-25H,7-16H2,1-6H3

InChI Key

VETZNBAGZJYCQT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ergosterols and derivatives. These are steroids containing ergosta-5,7,22-trien-3beta-ol or a derivative thereof, which is based on the 3beta-hydroxylated ergostane skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Ergostane steroids

Direct Parent

Ergosterols and derivatives

Alternative Parents

Substituents

Ergosterol-skeleton
Ecdysteroid
6-oxosteroid
Oxosteroid
3-oxosteroid
Cyclic ketone
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0032004)

Tissue

Nervous tissue

Hepatic tissue (HMDB: HMDB0032004)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0032004)

Source

Endogenous

Endogenous (HMDB: HMDB0032004)

Plant

Plant (HMDB: HMDB0032004)

Animal

Animal (HMDB: HMDB0032004)

Exogenous

Food

Food (HMDB: HMDB0032004)

Fruit

Other fruit

Date (FooDB: FOOD00135)

Fruits (FooDB: FOOD00871)

Exogenous (HMDB: HMDB0032004)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0032004)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0032004)

Lipid metabolism pathway (HMDB: HMDB0032004)

Cellular process

Cell signaling (HMDB: HMDB0032004)

Biochemical process

Lipid transport (HMDB: HMDB0032004)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0032004)

Molecular messenger

Signaling molecule (HMDB: HMDB0032004)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0032004)

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	5.5e-05 g/L	ALOGPS
logP	5.71	ALOGPS
logP	7.09	ChemAxon
logS	-6.9	ALOGPS
pKa (Strongest Acidic)	17.77	ChemAxon
pKa (Strongest Basic)	-7.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	34.14 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	123.95 m³·mol⁻¹	ChemAxon
Polarizability	50.92 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	197.814	31661259
DarkChem	[M-H]-	193.01	31661259
DeepCCS	[M-2H]-	234.204	30932474
DeepCCS	[M+Na]+	209.452	30932474
AllCCS	[M+H]+	206.8	32859911
AllCCS	[M+H-H2O]+	204.8	32859911
AllCCS	[M+NH4]+	208.7	32859911
AllCCS	[M+Na]+	209.2	32859911
AllCCS	[M-H]-	207.0	32859911
AllCCS	[M+Na-2H]-	209.0	32859911
AllCCS	[M+HCOO]-	211.3	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	9.23 minutes	32390414
Predicted by Siyang on May 30, 2022	27.0896 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.17 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3780.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	814.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	325.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	329.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	741.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1234.0 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	1190.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	95.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2108.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	764.9 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	2296.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	642.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	642.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	281.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	578.7 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	8.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ergostane-3,6-dione	CC(C)C(C)CCC(C)C1CCC2C3CC(=O)C4CC(=O)CCC4(C)C3CCC12C	3135.3	Standard polar	33892256
Ergostane-3,6-dione	CC(C)C(C)CCC(C)C1CCC2C3CC(=O)C4CC(=O)CCC4(C)C3CCC12C	3296.2	Standard non polar	33892256
Ergostane-3,6-dione	CC(C)C(C)CCC(C)C1CCC2C3CC(=O)C4CC(=O)CCC4(C)C3CCC12C	3419.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Ergostane-3,6-dione,1TMS,isomer #1	CC(C)C(C)CCC(C)C1CCC2C3CC(O[Si](C)(C)C)=C4CC(=O)CCC4(C)C3CCC12C	3400.8	Semi standard non polar	33892256
Ergostane-3,6-dione,1TMS,isomer #1	CC(C)C(C)CCC(C)C1CCC2C3CC(O[Si](C)(C)C)=C4CC(=O)CCC4(C)C3CCC12C	3305.5	Standard non polar	33892256
Ergostane-3,6-dione,1TMS,isomer #2	CC(C)C(C)CCC(C)C1CCC2C3C=C(O[Si](C)(C)C)C4CC(=O)CCC4(C)C3CCC12C	3454.2	Semi standard non polar	33892256
Ergostane-3,6-dione,1TMS,isomer #2	CC(C)C(C)CCC(C)C1CCC2C3C=C(O[Si](C)(C)C)C4CC(=O)CCC4(C)C3CCC12C	3266.0	Standard non polar	33892256
Ergostane-3,6-dione,1TMS,isomer #3	CC(C)C(C)CCC(C)C1CCC2C3CC(=O)C4CC(O[Si](C)(C)C)=CCC4(C)C3CCC12C	3474.6	Semi standard non polar	33892256
Ergostane-3,6-dione,1TMS,isomer #3	CC(C)C(C)CCC(C)C1CCC2C3CC(=O)C4CC(O[Si](C)(C)C)=CCC4(C)C3CCC12C	3338.6	Standard non polar	33892256
Ergostane-3,6-dione,1TMS,isomer #4	CC(C)C(C)CCC(C)C1CCC2C3CC(=O)C4C=C(O[Si](C)(C)C)CCC4(C)C3CCC12C	3465.4	Semi standard non polar	33892256
Ergostane-3,6-dione,1TMS,isomer #4	CC(C)C(C)CCC(C)C1CCC2C3CC(=O)C4C=C(O[Si](C)(C)C)CCC4(C)C3CCC12C	3353.7	Standard non polar	33892256
Ergostane-3,6-dione,2TMS,isomer #1	CC(C)C(C)CCC(C)C1CCC2C3CC(O[Si](C)(C)C)=C4CC(O[Si](C)(C)C)=CCC4(C)C3CCC12C	3307.3	Semi standard non polar	33892256
Ergostane-3,6-dione,2TMS,isomer #1	CC(C)C(C)CCC(C)C1CCC2C3CC(O[Si](C)(C)C)=C4CC(O[Si](C)(C)C)=CCC4(C)C3CCC12C	3395.5	Standard non polar	33892256
Ergostane-3,6-dione,2TMS,isomer #2	CC(C)C(C)CCC(C)C1CCC2C3CC(O[Si](C)(C)C)=C4C=C(O[Si](C)(C)C)CCC4(C)C3CCC12C	3453.7	Semi standard non polar	33892256
Ergostane-3,6-dione,2TMS,isomer #2	CC(C)C(C)CCC(C)C1CCC2C3CC(O[Si](C)(C)C)=C4C=C(O[Si](C)(C)C)CCC4(C)C3CCC12C	3377.7	Standard non polar	33892256
Ergostane-3,6-dione,2TMS,isomer #3	CC(C)C(C)CCC(C)C1CCC2C3C=C(O[Si](C)(C)C)C4CC(O[Si](C)(C)C)=CCC4(C)C3CCC12C	3390.1	Semi standard non polar	33892256
Ergostane-3,6-dione,2TMS,isomer #3	CC(C)C(C)CCC(C)C1CCC2C3C=C(O[Si](C)(C)C)C4CC(O[Si](C)(C)C)=CCC4(C)C3CCC12C	3311.7	Standard non polar	33892256
Ergostane-3,6-dione,2TMS,isomer #4	CC(C)C(C)CCC(C)C1CCC2C3C=C(O[Si](C)(C)C)C4C=C(O[Si](C)(C)C)CCC4(C)C3CCC12C	3348.2	Semi standard non polar	33892256
Ergostane-3,6-dione,2TMS,isomer #4	CC(C)C(C)CCC(C)C1CCC2C3C=C(O[Si](C)(C)C)C4C=C(O[Si](C)(C)C)CCC4(C)C3CCC12C	3299.2	Standard non polar	33892256
Ergostane-3,6-dione,1TBDMS,isomer #1	CC(C)C(C)CCC(C)C1CCC2C3CC(O[Si](C)(C)C(C)(C)C)=C4CC(=O)CCC4(C)C3CCC12C	3614.9	Semi standard non polar	33892256
Ergostane-3,6-dione,1TBDMS,isomer #1	CC(C)C(C)CCC(C)C1CCC2C3CC(O[Si](C)(C)C(C)(C)C)=C4CC(=O)CCC4(C)C3CCC12C	3565.3	Standard non polar	33892256
Ergostane-3,6-dione,1TBDMS,isomer #2	CC(C)C(C)CCC(C)C1CCC2C3C=C(O[Si](C)(C)C(C)(C)C)C4CC(=O)CCC4(C)C3CCC12C	3656.9	Semi standard non polar	33892256
Ergostane-3,6-dione,1TBDMS,isomer #2	CC(C)C(C)CCC(C)C1CCC2C3C=C(O[Si](C)(C)C(C)(C)C)C4CC(=O)CCC4(C)C3CCC12C	3444.8	Standard non polar	33892256
Ergostane-3,6-dione,1TBDMS,isomer #3	CC(C)C(C)CCC(C)C1CCC2C3CC(=O)C4CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CCC12C	3694.4	Semi standard non polar	33892256
Ergostane-3,6-dione,1TBDMS,isomer #3	CC(C)C(C)CCC(C)C1CCC2C3CC(=O)C4CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CCC12C	3546.0	Standard non polar	33892256
Ergostane-3,6-dione,1TBDMS,isomer #4	CC(C)C(C)CCC(C)C1CCC2C3CC(=O)C4C=C(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C	3686.9	Semi standard non polar	33892256
Ergostane-3,6-dione,1TBDMS,isomer #4	CC(C)C(C)CCC(C)C1CCC2C3CC(=O)C4C=C(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C	3570.0	Standard non polar	33892256
Ergostane-3,6-dione,2TBDMS,isomer #1	CC(C)C(C)CCC(C)C1CCC2C3CC(O[Si](C)(C)C(C)(C)C)=C4CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CCC12C	3784.2	Semi standard non polar	33892256
Ergostane-3,6-dione,2TBDMS,isomer #1	CC(C)C(C)CCC(C)C1CCC2C3CC(O[Si](C)(C)C(C)(C)C)=C4CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CCC12C	3794.1	Standard non polar	33892256
Ergostane-3,6-dione,2TBDMS,isomer #2	CC(C)C(C)CCC(C)C1CCC2C3CC(O[Si](C)(C)C(C)(C)C)=C4C=C(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C	3896.7	Semi standard non polar	33892256
Ergostane-3,6-dione,2TBDMS,isomer #2	CC(C)C(C)CCC(C)C1CCC2C3CC(O[Si](C)(C)C(C)(C)C)=C4C=C(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C	3779.1	Standard non polar	33892256
Ergostane-3,6-dione,2TBDMS,isomer #3	CC(C)C(C)CCC(C)C1CCC2C3C=C(O[Si](C)(C)C(C)(C)C)C4CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CCC12C	3812.4	Semi standard non polar	33892256
Ergostane-3,6-dione,2TBDMS,isomer #3	CC(C)C(C)CCC(C)C1CCC2C3C=C(O[Si](C)(C)C(C)(C)C)C4CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CCC12C	3640.6	Standard non polar	33892256
Ergostane-3,6-dione,2TBDMS,isomer #4	CC(C)C(C)CCC(C)C1CCC2C3C=C(O[Si](C)(C)C(C)(C)C)C4C=C(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C	3806.9	Semi standard non polar	33892256
Ergostane-3,6-dione,2TBDMS,isomer #4	CC(C)C(C)CCC(C)C1CCC2C3C=C(O[Si](C)(C)C(C)(C)C)C4C=C(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C	3651.6	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Ergostane-3,6-dione GC-MS (Non-derivatized) - 70eV, Positive	splash10-007a-3239000000-14917e3db77ded01fe01	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ergostane-3,6-dione 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 - Ergostane-3,6-dione 10V, Positive-QTOF	splash10-014i-1118900000-8ffe4f7b69d9e9f1dfee	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ergostane-3,6-dione 20V, Positive-QTOF	splash10-002r-6119100000-1508784fa53940eceded	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ergostane-3,6-dione 40V, Positive-QTOF	splash10-000i-9117000000-9fb32a2a4ebb0f6560b0	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ergostane-3,6-dione 10V, Negative-QTOF	splash10-03di-0001900000-c1eccd7652115434218e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ergostane-3,6-dione 20V, Negative-QTOF	splash10-03di-0001900000-967822825051ca30d35d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ergostane-3,6-dione 40V, Negative-QTOF	splash10-052b-7009000000-e28545ef5f21330ec675	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ergostane-3,6-dione 10V, Positive-QTOF	splash10-014i-0028900000-358665479b57da721ae4	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ergostane-3,6-dione 20V, Positive-QTOF	splash10-0cdi-9345300000-e0a2549da0f2e4da3c5a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ergostane-3,6-dione 40V, Positive-QTOF	splash10-06rx-9530000000-79bb287fa121413fe381	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ergostane-3,6-dione 10V, Negative-QTOF	splash10-03di-0000900000-324536fb6b1e1aa9b48c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ergostane-3,6-dione 20V, Negative-QTOF	splash10-03di-0000900000-b5291f1cacd5c000c505	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ergostane-3,6-dione 40V, Negative-QTOF	splash10-03di-0009700000-0f1643d44c2e0ce845b3	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB008699

KNApSAcK ID

Not Available

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

76380930

PDB ID

Not Available

ChEBI ID

175324

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 Ergostane-3,6-dione (HMDB0032004)

MOL for HMDB0032004 (Ergostane-3,6-dione)

3D MOL for HMDB0032004 (Ergostane-3,6-dione)

3D SDF for HMDB0032004 (Ergostane-3,6-dione)

3D-SDF for HMDB0032004 (Ergostane-3,6-dione)

PDB for HMDB0032004 (Ergostane-3,6-dione)

3D PDB for HMDB0032004 (Ergostane-3,6-dione)

SMILES for HMDB0032004 (Ergostane-3,6-dione)

INCHI for HMDB0032004 (Ergostane-3,6-dione)

Structure for HMDB0032004 (Ergostane-3,6-dione)

3D Structure for HMDB0032004 (Ergostane-3,6-dione)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra