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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:39:41 UTC

Update Date

2022-03-07 02:52:44 UTC

HMDB ID

HMDB0030898

Secondary Accession Numbers

HMDB30898

Metabolite Identification

Common Name

(22E, 24x)-Ergosta-4,6,8,22-tetraen-3-one

Description

(22E, 24x)-Ergosta-4,6,8,22-tetraen-3-one 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 (22E, 24x)-Ergosta-4,6,8,22-tetraen-3-one.

Structure

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

  Mrv0541 05061305352D          

 29 32  0  0  0  0            999 V2000
   -2.4048    2.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2767    3.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3921    1.2793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3705    2.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5466    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0307    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2640    2.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2424    1.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5876    2.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0812    2.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596    1.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4830    0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660    0.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6708    0.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8269    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2632    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  2  0  0  0  0
 10  9  2  0  0  0  0
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 15 13  1  0  0  0  0
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 18  1  1  0  0  0  0
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 19  7  1  0  0  0  0
 19 18  1  0  0  0  0
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 20  8  1  0  0  0  0
 21  9  1  0  0  0  0
 21 17  2  0  0  0  0
 22 13  1  0  0  0  0
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 26 14  1  0  0  0  0
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 27  5  1  0  0  0  0
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 27 26  1  0  0  0  0
 28  6  1  0  0  0  0
 28 16  1  0  0  0  0
 28 24  1  0  0  0  0
 28 25  1  0  0  0  0
 29 22  2  0  0  0  0
M  END

HMDB0030898
     RDKit          3D
(22E, 24x)-Ergosta-4,6,8,22-tetraen-3-one
 69 72  0  0  0  0  0  0  0  0999 V2000
    7.3377    0.2614   -1.4903 C   0  0  0  0  0  0  0  0  0  0  0  0
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 29 69  1  0
M  END

  Mrv0541 05061305352D          

 29 32  0  0  0  0            999 V2000
   -2.4048    2.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2767    3.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3921    1.2793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3705    2.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5466    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2640    2.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2424    1.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0030898

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C(C)\C=C\C(C)C1CCC2C3=C(CCC12C)C1(C)CCC(=O)C=C1C=C3

> <INCHI_IDENTIFIER>
InChI=1S/C28H40O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,17-20,24-25H,11-16H2,1-6H3/b8-7+

> <INCHI_KEY>
PVOXMLZUXQNIHC-BQYQJAHWSA-N

> <FORMULA>
C28H40O

> <MOLECULAR_WEIGHT>
392.6166

> <EXACT_MASS>
392.307915902

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
49.00976337707872

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14-[(3E)-5,6-dimethylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(10),6,8-trien-5-one

> <ALOGPS_LOGP>
6.41

> <JCHEM_LOGP>
6.794073455666667

> <ALOGPS_LOGS>
-5.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.66116594919269

> <JCHEM_PKA_STRONGEST_BASIC>
-5.022064250407972

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
126.93029999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.32e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-[(3E)-5,6-dimethylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(10),6,8-trien-5-one

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0030898
     RDKit          3D
(22E, 24x)-Ergosta-4,6,8,22-tetraen-3-one
 69 72  0  0  0  0  0  0  0  0999 V2000
    7.3377    0.2614   -1.4903 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9713   -0.3504   -1.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1201   -1.8528   -1.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4947   -0.0130    0.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4257   -0.5399    1.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1434   -0.5580    0.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1580    0.2992    0.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7553   -0.1655    0.9161 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4417    0.3352    2.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8939    0.4136   -0.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8908    1.9228   -0.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5091    2.3496    0.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1758    1.0847    0.6971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6231    1.0491    0.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1349   -0.1523    0.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3873   -1.4076    0.4204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9109   -1.2972    0.3016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5185    0.0466   -0.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0333    0.2256   -1.5971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5077   -0.2915   -0.3977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4389   -0.6777   -1.8701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2414   -1.3587    0.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6163   -1.6240   -0.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2885   -0.3922   -0.6487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3829   -0.4594   -1.2145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5982    0.8738   -0.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2862    0.9659   -0.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6347    2.2571   -0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3397    2.2891    0.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1328   -0.5163   -1.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6388    0.9208   -0.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3941    0.8698   -2.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2998    0.0578   -2.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0445   -2.1660   -0.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2204   -2.3412   -0.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2902   -2.1104   -2.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5060    1.0924    0.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496   -1.5189    1.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4054    0.1366    2.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4821   -0.5881    0.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9001   -1.5976    0.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3728    1.3606    0.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7463   -1.2518    0.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7181   -0.2521    2.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097    1.4167    2.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3973    0.2837    2.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3600    0.0875   -1.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9961    2.3047   -1.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6439    2.4018    0.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0982    2.7760   -0.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4096    3.0271    1.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0843    0.8886    1.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7427   -2.2396   -0.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6736   -1.6844    1.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4504   -1.5939    1.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5436   -2.0667   -0.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3274   -0.7689   -2.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8770    0.9369   -1.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2255    0.6465   -2.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2320    0.2499   -2.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4163   -1.0479   -2.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7020   -1.4740   -2.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6947   -2.3053    0.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3207   -1.0030    1.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2239   -2.0545    0.6302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5929   -2.3343   -1.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1835    1.7954   -0.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1829    3.1905   -0.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8321    3.2382    0.4846 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  2  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  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 15 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 18 10  1  0
 27 20  1  0
 18 13  1  0
 29 14  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  7 42  1  0
  8 43  1  0
  9 44  1  0
  9 45  1  0
  9 46  1  0
 10 47  1  0
 11 48  1  0
 11 49  1  0
 12 50  1  0
 12 51  1  0
 13 52  1  0
 16 53  1  0
 16 54  1  0
 17 55  1  0
 17 56  1  0
 19 57  1  0
 19 58  1  0
 19 59  1  0
 21 60  1  0
 21 61  1  0
 21 62  1  0
 22 63  1  0
 22 64  1  0
 23 65  1  0
 23 66  1  0
 26 67  1  0
 28 68  1  0
 29 69  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      -4.489   4.820   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.383   6.457   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.599   2.388   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.558   4.447   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.487   2.489   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.791   3.240   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.493   4.025   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.452   2.809   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.541  -1.585   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.025  -1.314   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.495   0.325   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.770  -0.539   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.519   1.947   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.971   2.761   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.003   2.218   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.455   3.032   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.049  -0.678   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.964   5.030   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.018   3.815   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.978   3.020   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.533  -0.407   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.042   0.499   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.502   0.135   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.923   1.804   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.985   0.406   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.494   1.312   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.010   1.041   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.462   1.854   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      13.558   0.228   0.000  0.00  0.00           O+0
CONECT    1   18                                                            
CONECT    2   18                                                            
CONECT    3   19                                                            
CONECT    4   20                                                            
CONECT    5   27                                                            
CONECT    6   28                                                            
CONECT    7    8   19                                                       
CONECT    8    7   20                                                       
CONECT    9   10   21                                                       
CONECT   10    9   23                                                       
CONECT   11   12   24                                                       
CONECT   12   11   25                                                       
CONECT   13   15   22                                                       
CONECT   14   16   26                                                       
CONECT   15   13   27                                                       
CONECT   16   14   28                                                       
CONECT   17   21   22                                                       
CONECT   18    1    2   19                                                  
CONECT   19    3    7   18                                                  
CONECT   20    4    8   24                                                  
CONECT   21    9   17   27                                                  
CONECT   22   13   17   29                                                  
CONECT   23   10   25   26                                                  
CONECT   24   11   20   28                                                  
CONECT   25   12   23   28                                                  
CONECT   26   14   23   27                                                  
CONECT   27    5   15   21   26                                             
CONECT   28    6   16   24   25                                             
CONECT   29   22                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   64    0
END

COMPND    HMDB0030898
HETATM    1  C1  UNL     1       7.338   0.261  -1.490  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.971  -0.350  -1.266  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.120  -1.853  -1.350  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.495  -0.013   0.129  1.00  0.00           C  
HETATM    5  C5  UNL     1       6.426  -0.540   1.184  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.143  -0.558   0.400  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.158   0.299   0.632  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.755  -0.166   0.916  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.442   0.335   2.301  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.894   0.414  -0.148  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.891   1.923  -0.204  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.509   2.350   0.232  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.176   1.085   0.697  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.623   1.049   0.358  1.00  0.00           C  
HETATM   15  C15 UNL     1      -3.135  -0.152   0.142  1.00  0.00           C  
HETATM   16  C16 UNL     1      -2.387  -1.408   0.420  1.00  0.00           C  
HETATM   17  C17 UNL     1      -0.911  -1.297   0.302  1.00  0.00           C  
HETATM   18  C18 UNL     1      -0.518   0.047  -0.188  1.00  0.00           C  
HETATM   19  C19 UNL     1      -1.033   0.226  -1.597  1.00  0.00           C  
HETATM   20  C20 UNL     1      -4.508  -0.292  -0.398  1.00  0.00           C  
HETATM   21  C21 UNL     1      -4.439  -0.678  -1.870  1.00  0.00           C  
HETATM   22  C22 UNL     1      -5.241  -1.359   0.368  1.00  0.00           C  
HETATM   23  C23 UNL     1      -6.616  -1.624  -0.194  1.00  0.00           C  
HETATM   24  C24 UNL     1      -7.288  -0.392  -0.649  1.00  0.00           C  
HETATM   25  O1  UNL     1      -8.383  -0.459  -1.215  1.00  0.00           O  
HETATM   26  C25 UNL     1      -6.598   0.874  -0.395  1.00  0.00           C  
HETATM   27  C26 UNL     1      -5.286   0.966  -0.270  1.00  0.00           C  
HETATM   28  C27 UNL     1      -4.635   2.257  -0.014  1.00  0.00           C  
HETATM   29  C28 UNL     1      -3.340   2.289   0.290  1.00  0.00           C  
HETATM   30  H1  UNL     1       8.133  -0.516  -1.570  1.00  0.00           H  
HETATM   31  H2  UNL     1       7.639   0.921  -0.646  1.00  0.00           H  
HETATM   32  H3  UNL     1       7.394   0.870  -2.407  1.00  0.00           H  
HETATM   33  H4  UNL     1       5.300   0.058  -2.020  1.00  0.00           H  
HETATM   34  H5  UNL     1       7.045  -2.166  -0.814  1.00  0.00           H  
HETATM   35  H6  UNL     1       5.220  -2.341  -0.965  1.00  0.00           H  
HETATM   36  H7  UNL     1       6.290  -2.110  -2.417  1.00  0.00           H  
HETATM   37  H8  UNL     1       5.506   1.092   0.206  1.00  0.00           H  
HETATM   38  H9  UNL     1       6.050  -1.519   1.530  1.00  0.00           H  
HETATM   39  H10 UNL     1       6.405   0.137   2.058  1.00  0.00           H  
HETATM   40  H11 UNL     1       7.482  -0.588   0.823  1.00  0.00           H  
HETATM   41  H12 UNL     1       3.900  -1.598   0.424  1.00  0.00           H  
HETATM   42  H13 UNL     1       3.373   1.361   0.616  1.00  0.00           H  
HETATM   43  H14 UNL     1       1.746  -1.252   0.828  1.00  0.00           H  
HETATM   44  H15 UNL     1       0.718  -0.252   2.857  1.00  0.00           H  
HETATM   45  H16 UNL     1       1.210   1.417   2.231  1.00  0.00           H  
HETATM   46  H17 UNL     1       2.397   0.284   2.902  1.00  0.00           H  
HETATM   47  H18 UNL     1       1.360   0.088  -1.128  1.00  0.00           H  
HETATM   48  H19 UNL     1       0.996   2.305  -1.262  1.00  0.00           H  
HETATM   49  H20 UNL     1       1.644   2.402   0.421  1.00  0.00           H  
HETATM   50  H21 UNL     1      -1.098   2.776  -0.582  1.00  0.00           H  
HETATM   51  H22 UNL     1      -0.410   3.027   1.095  1.00  0.00           H  
HETATM   52  H23 UNL     1      -1.084   0.889   1.762  1.00  0.00           H  
HETATM   53  H24 UNL     1      -2.743  -2.240  -0.244  1.00  0.00           H  
HETATM   54  H25 UNL     1      -2.674  -1.684   1.479  1.00  0.00           H  
HETATM   55  H26 UNL     1      -0.450  -1.594   1.258  1.00  0.00           H  
HETATM   56  H27 UNL     1      -0.544  -2.067  -0.435  1.00  0.00           H  
HETATM   57  H28 UNL     1      -1.327  -0.769  -2.015  1.00  0.00           H  
HETATM   58  H29 UNL     1      -1.877   0.937  -1.666  1.00  0.00           H  
HETATM   59  H30 UNL     1      -0.226   0.646  -2.227  1.00  0.00           H  
HETATM   60  H31 UNL     1      -4.232   0.250  -2.438  1.00  0.00           H  
HETATM   61  H32 UNL     1      -5.416  -1.048  -2.224  1.00  0.00           H  
HETATM   62  H33 UNL     1      -3.702  -1.474  -2.029  1.00  0.00           H  
HETATM   63  H34 UNL     1      -4.695  -2.305   0.395  1.00  0.00           H  
HETATM   64  H35 UNL     1      -5.321  -1.003   1.427  1.00  0.00           H  
HETATM   65  H36 UNL     1      -7.224  -2.054   0.630  1.00  0.00           H  
HETATM   66  H37 UNL     1      -6.593  -2.334  -1.028  1.00  0.00           H  
HETATM   67  H38 UNL     1      -7.184   1.795  -0.303  1.00  0.00           H  
HETATM   68  H39 UNL     1      -5.183   3.190  -0.067  1.00  0.00           H  
HETATM   69  H40 UNL     1      -2.832   3.238   0.485  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3    4   33
CONECT    3   34   35   36
CONECT    4    5    6   37
CONECT    5   38   39   40
CONECT    6    7    7   41
CONECT    7    8   42
CONECT    8    9   10   43
CONECT    9   44   45   46
CONECT   10   11   18   47
CONECT   11   12   48   49
CONECT   12   13   50   51
CONECT   13   14   18   52
CONECT   14   15   15   29
CONECT   15   16   20
CONECT   16   17   53   54
CONECT   17   18   55   56
CONECT   18   19
CONECT   19   57   58   59
CONECT   20   21   22   27
CONECT   21   60   61   62
CONECT   22   23   63   64
CONECT   23   24   65   66
CONECT   24   25   25   26
CONECT   26   27   27   67
CONECT   27   28
CONECT   28   29   29   68
CONECT   29   69
END

HMDB0030898
     RDKit          3D
(22E, 24x)-Ergosta-4,6,8,22-tetraen-3-one
 69 72  0  0  0  0  0  0  0  0999 V2000
    7.3377    0.2614   -1.4903 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9713   -0.3504   -1.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1201   -1.8528   -1.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4947   -0.0130    0.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4257   -0.5399    1.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1434   -0.5580    0.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1580    0.2992    0.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7553   -0.1655    0.9161 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4417    0.3352    2.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8939    0.4136   -0.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8908    1.9228   -0.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5091    2.3496    0.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1758    1.0847    0.6971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6231    1.0491    0.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1349   -0.1523    0.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3873   -1.4076    0.4204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9109   -1.2972    0.3016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5185    0.0466   -0.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0333    0.2256   -1.5971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5077   -0.2915   -0.3977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4389   -0.6777   -1.8701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2414   -1.3587    0.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6163   -1.6240   -0.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2885   -0.3922   -0.6487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3829   -0.4594   -1.2145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5982    0.8738   -0.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2862    0.9659   -0.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6347    2.2571   -0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3397    2.2891    0.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1328   -0.5163   -1.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6388    0.9208   -0.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3941    0.8698   -2.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2998    0.0578   -2.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0445   -2.1660   -0.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2204   -2.3412   -0.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2902   -2.1104   -2.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5060    1.0924    0.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496   -1.5189    1.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4054    0.1366    2.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4821   -0.5881    0.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9001   -1.5976    0.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3728    1.3606    0.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7463   -1.2518    0.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7181   -0.2521    2.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097    1.4167    2.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3973    0.2837    2.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3600    0.0875   -1.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9961    2.3047   -1.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6439    2.4018    0.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0982    2.7760   -0.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4096    3.0271    1.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0843    0.8886    1.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7427   -2.2396   -0.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6736   -1.6844    1.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4504   -1.5939    1.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5436   -2.0667   -0.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3274   -0.7689   -2.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8770    0.9369   -1.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2255    0.6465   -2.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2320    0.2499   -2.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4163   -1.0479   -2.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7020   -1.4740   -2.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6947   -2.3053    0.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3207   -1.0030    1.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2239   -2.0545    0.6302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5929   -2.3343   -1.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1835    1.7954   -0.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1829    3.1905   -0.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8321    3.2382    0.4846 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  2  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  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 15 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 18 10  1  0
 27 20  1  0
 18 13  1  0
 29 14  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  7 42  1  0
  8 43  1  0
  9 44  1  0
  9 45  1  0
  9 46  1  0
 10 47  1  0
 11 48  1  0
 11 49  1  0
 12 50  1  0
 12 51  1  0
 13 52  1  0
 16 53  1  0
 16 54  1  0
 17 55  1  0
 17 56  1  0
 19 57  1  0
 19 58  1  0
 19 59  1  0
 21 60  1  0
 21 61  1  0
 21 62  1  0
 22 63  1  0
 22 64  1  0
 23 65  1  0
 23 66  1  0
 26 67  1  0
 28 68  1  0
 29 69  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₈H₄₀O

Average Molecular Weight

392.6166

Monoisotopic Molecular Weight

392.307915902

IUPAC Name

14-[(3E)-5,6-dimethylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(10),6,8-trien-5-one

Traditional Name

14-[(3E)-5,6-dimethylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(10),6,8-trien-5-one

CAS Registry Number

194721-75-0

SMILES

CC(C)C(C)\C=C\C(C)C1CCC2C3=C(CCC12C)C1(C)CCC(=O)C=C1C=C3

InChI Identifier

InChI=1S/C28H40O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,17-20,24-25H,11-16H2,1-6H3/b8-7+

InChI Key

PVOXMLZUXQNIHC-BQYQJAHWSA-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
Oxosteroid
3-oxosteroid
Cyclohexenone
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: HMDB0030898)

Tissue

Nervous tissue

Hepatic tissue (HMDB: HMDB0030898)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030898)

Source

Endogenous

Endogenous (HMDB: HMDB0030898)

Plant

Plant (HMDB: HMDB0030898)

Animal

Animal (HMDB: HMDB0030898)

Exogenous

Food

Food (HMDB: HMDB0030898)

Vegetable

Mushroom

Exogenous (HMDB: HMDB0030898)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0030898)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0030898)

Lipid metabolism pathway (HMDB: HMDB0030898)

Cellular process

Cell signaling (HMDB: HMDB0030898)

Biochemical process

Lipid transport (HMDB: HMDB0030898)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0030898)

Molecular messenger

Signaling molecule (HMDB: HMDB0030898)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0030898)

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	0.00043 g/L	ALOGPS
logP	6.41	ALOGPS
logP	6.79	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	19.66	ChemAxon
pKa (Strongest Basic)	-5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	126.93 m³·mol⁻¹	ChemAxon
Polarizability	49.01 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]+	195.323	31661259
DarkChem	[M-H]-	193.115	31661259
DeepCCS	[M-2H]-	234.117	30932474
DeepCCS	[M+Na]+	209.345	30932474
AllCCS	[M+H]+	202.9	32859911
AllCCS	[M+H-H2O]+	200.6	32859911
AllCCS	[M+NH4]+	205.1	32859911
AllCCS	[M+Na]+	205.7	32859911
AllCCS	[M-H]-	207.2	32859911
AllCCS	[M+Na-2H]-	208.6	32859911
AllCCS	[M+HCOO]-	210.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(22E, 24x)-Ergosta-4,6,8,22-tetraen-3-one	CC(C)C(C)\C=C\C(C)C1CCC2C3=C(CCC12C)C1(C)CCC(=O)C=C1C=C3	3839.8	Standard polar	33892256
(22E, 24x)-Ergosta-4,6,8,22-tetraen-3-one	CC(C)C(C)\C=C\C(C)C1CCC2C3=C(CCC12C)C1(C)CCC(=O)C=C1C=C3	3111.2	Standard non polar	33892256
(22E, 24x)-Ergosta-4,6,8,22-tetraen-3-one	CC(C)C(C)\C=C\C(C)C1CCC2C3=C(CCC12C)C1(C)CCC(=O)C=C1C=C3	3265.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(22E, 24x)-Ergosta-4,6,8,22-tetraen-3-one,1TMS,isomer #1	CC(C)C(C)/C=C/C(C)C1CCC2C3=C(CCC21C)C1(C)CC=C(O[Si](C)(C)C)C=C1C=C3	3257.5	Semi standard non polar	33892256
(22E, 24x)-Ergosta-4,6,8,22-tetraen-3-one,1TMS,isomer #1	CC(C)C(C)/C=C/C(C)C1CCC2C3=C(CCC21C)C1(C)CC=C(O[Si](C)(C)C)C=C1C=C3	3223.0	Standard non polar	33892256
(22E, 24x)-Ergosta-4,6,8,22-tetraen-3-one,1TBDMS,isomer #1	CC(C)C(C)/C=C/C(C)C1CCC2C3=C(CCC21C)C1(C)CC=C(O[Si](C)(C)C(C)(C)C)C=C1C=C3	3489.3	Semi standard non polar	33892256
(22E, 24x)-Ergosta-4,6,8,22-tetraen-3-one,1TBDMS,isomer #1	CC(C)C(C)/C=C/C(C)C1CCC2C3=C(CCC21C)C1(C)CC=C(O[Si](C)(C)C(C)(C)C)C=C1C=C3	3451.3	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (22E, 24x)-Ergosta-4,6,8,22-tetraen-3-one GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-3129000000-05a138e8405e5501c570	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (22E, 24x)-Ergosta-4,6,8,22-tetraen-3-one 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 - (22E, 24x)-Ergosta-4,6,8,22-tetraen-3-one 10V, Positive-QTOF	splash10-0006-1009000000-9fe108841fe2d55c00eb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (22E, 24x)-Ergosta-4,6,8,22-tetraen-3-one 20V, Positive-QTOF	splash10-0543-6129000000-64d6ebc95adc32730ed4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (22E, 24x)-Ergosta-4,6,8,22-tetraen-3-one 40V, Positive-QTOF	splash10-00m0-9056000000-ecb4685b07b15cda486f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (22E, 24x)-Ergosta-4,6,8,22-tetraen-3-one 10V, Negative-QTOF	splash10-0006-0009000000-d1f0f7ab4be2750d0afd	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (22E, 24x)-Ergosta-4,6,8,22-tetraen-3-one 20V, Negative-QTOF	splash10-0006-0009000000-95aa1b3b09141ca28ee8	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (22E, 24x)-Ergosta-4,6,8,22-tetraen-3-one 40V, Negative-QTOF	splash10-004i-2019000000-123ceac160064143ac90	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (22E, 24x)-Ergosta-4,6,8,22-tetraen-3-one 10V, Negative-QTOF	splash10-0006-0009000000-bbcf3da7a5e40e87632f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (22E, 24x)-Ergosta-4,6,8,22-tetraen-3-one 20V, Negative-QTOF	splash10-0006-0009000000-8bdd3c4a9982187cce14	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (22E, 24x)-Ergosta-4,6,8,22-tetraen-3-one 40V, Negative-QTOF	splash10-0553-1059000000-0273096973a19c7a1516	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (22E, 24x)-Ergosta-4,6,8,22-tetraen-3-one 10V, Positive-QTOF	splash10-0006-0049000000-f198f47900a3341e2003	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (22E, 24x)-Ergosta-4,6,8,22-tetraen-3-one 20V, Positive-QTOF	splash10-014l-4296000000-2dc5aeed562fdf0b7330	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (22E, 24x)-Ergosta-4,6,8,22-tetraen-3-one 40V, Positive-QTOF	splash10-05px-9664000000-8478e7f0763226ba6621	2021-09-22	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

FDB002862

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

12943211

PDB ID

Not Available

ChEBI ID

175154

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 (22E, 24x)-Ergosta-4,6,8,22-tetraen-3-one (HMDB0030898)

MOL for HMDB0030898 ((22E, 24x)-Ergosta-4,6,8,22-tetraen-3-one)

3D MOL for HMDB0030898 ((22E, 24x)-Ergosta-4,6,8,22-tetraen-3-one)

3D SDF for HMDB0030898 ((22E, 24x)-Ergosta-4,6,8,22-tetraen-3-one)

3D-SDF for HMDB0030898 ((22E, 24x)-Ergosta-4,6,8,22-tetraen-3-one)

PDB for HMDB0030898 ((22E, 24x)-Ergosta-4,6,8,22-tetraen-3-one)

3D PDB for HMDB0030898 ((22E, 24x)-Ergosta-4,6,8,22-tetraen-3-one)

SMILES for HMDB0030898 ((22E, 24x)-Ergosta-4,6,8,22-tetraen-3-one)

INCHI for HMDB0030898 ((22E, 24x)-Ergosta-4,6,8,22-tetraen-3-one)

Structure for HMDB0030898 ((22E, 24x)-Ergosta-4,6,8,22-tetraen-3-one)

3D Structure for HMDB0030898 ((22E, 24x)-Ergosta-4,6,8,22-tetraen-3-one)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra