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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-05-17 01:00:11 UTC

Update Date

2022-03-07 03:17:44 UTC

HMDB ID

HMDB0060404

Secondary Accession Numbers

HMDB60404

Metabolite Identification

Common Name

5,7,24(28)-Ergostatrienol

Description

5,7,24(28)-Ergostatrienol 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 small amount of articles have been published on 5,7,24(28)-Ergostatrienol.

Structure

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

  Mrv0541 05161318002D          

 29 32  0  0  0  0            999 V2000
    6.0409   -0.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3264   -1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6119    0.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4685   -1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8685   -2.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6135   -1.5147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8974   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1830   -0.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7177   -0.0795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9107    0.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6678    0.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8608    0.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4825   -2.4333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0616   -1.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6755   -2.2618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7454   -1.7472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7796   -1.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3264   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6119   -0.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4685   -1.0396    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9726   -0.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0345   -1.8203    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3586   -0.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7540   -0.6271    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4483   -0.3495    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6136   -1.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4206   -1.4772    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0004   -0.9626    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8415   -1.9918    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
 12 11  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 18  1  1  0  0  0  0
 18  2  1  0  0  0  0
 19  3  2  0  0  0  0
 19  7  1  0  0  0  0
 19 18  1  0  0  0  0
 20  4  1  1  0  0  0
 20  8  1  0  0  0  0
 21  9  2  0  0  0  0
 21 17  1  0  0  0  0
 22 13  1  0  0  0  0
 22 17  1  0  0  0  0
 23 10  2  0  0  0  0
 24 11  1  0  0  0  0
 24 20  1  6  0  0  0
 25 12  1  6  0  0  0
 25 23  1  0  0  0  0
 26 14  1  0  0  0  0
 26 23  1  0  0  0  0
 27  5  1  6  0  0  0
 27 15  1  0  0  0  0
 27 21  1  0  0  0  0
 27 26  1  0  0  0  0
 28  6  1  6  0  0  0
 28 16  1  0  0  0  0
 28 24  1  0  0  0  0
 28 25  1  0  0  0  0
 22 29  1  6  0  0  0
M  END

HMDB0060404
     RDKit          3D
5,7,24(28)-Ergostatrienol
 73 76  0  0  0  0  0  0  0  0999 V2000
    4.8755   -0.0498    2.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2329    0.7304    1.3059 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2571    1.4231    0.4884 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8803    0.9022    0.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6893   -0.3039   -0.4795 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3658   -1.5192    0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3812   -0.5936   -1.0562 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2391   -1.8628   -1.8643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2752   -1.9365   -2.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7873   -0.7189   -1.5936 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1905   -0.5075   -1.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0437   -0.4155   -2.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4718   -0.1959   -2.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9494   -0.0818   -0.9305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4437    0.1520   -0.7825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6533    1.2126    0.2695 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.0020    1.3794    0.5625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8443    1.0270    1.5169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3654    1.0721    1.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1217   -0.1544    0.2636 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6488   -1.3420    1.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6789   -0.3998    0.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7624    0.5051    0.8786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3824    0.6521    0.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1127   -0.5822   -0.3223 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0148   -1.8290    0.5089 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7149    0.8634    1.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1848    2.2702    1.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0288    0.3799   -0.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5859   -0.5731    2.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8353   -0.1707    2.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2293    2.4976    0.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6803    1.6394   -0.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2728    1.7879    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4937    0.7334    1.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3538   -0.0766   -1.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1725   -1.8298    1.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2314   -2.4015   -0.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4955   -1.3758   -0.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2175    0.2115   -1.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4580   -2.7892   -1.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8311   -1.8309   -2.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3481   -1.8518   -3.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7085   -2.8940   -1.9510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3653    0.1334   -2.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6594   -0.5084   -3.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1447   -0.1277   -3.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8611    0.5169   -1.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9539   -0.7623   -0.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3199    2.1930   -0.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3819    2.2191    0.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0611    0.1000    2.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0924    1.8724    2.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1019    2.0160    0.6591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7910    0.9317    2.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1052   -2.2631    0.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5174   -1.1743    2.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7074   -1.4967    0.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5129   -1.4189    0.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1856    1.5255    0.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6557    0.1570    1.9232 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2202    1.1650    1.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4903    1.4224   -0.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3780   -1.6644    1.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6181   -2.6316    0.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0046   -2.3804    0.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2726    0.2103    1.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0192    2.3762    1.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5485    2.6649    0.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3843    2.9636    1.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1104    0.2447   -0.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5380   -0.5952   -0.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6483    1.1576   -0.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  1
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  1
  2 27  1  0
 27 28  1  0
 27 29  1  0
 25  7  1  0
 25 10  1  0
 22 11  1  0
 20 14  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  6
  6 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  6
  8 41  1  0
  8 42  1  0
  9 43  1  0
  9 44  1  0
 10 45  1  6
 12 46  1  0
 13 47  1  0
 15 48  1  0
 15 49  1  0
 16 50  1  6
 17 51  1  0
 18 52  1  0
 18 53  1  0
 19 54  1  0
 19 55  1  0
 21 56  1  0
 21 57  1  0
 21 58  1  0
 22 59  1  0
 23 60  1  0
 23 61  1  0
 24 62  1  0
 24 63  1  0
 26 64  1  0
 26 65  1  0
 26 66  1  0
 27 67  1  0
 28 68  1  0
 28 69  1  0
 28 70  1  0
 29 71  1  0
 29 72  1  0
 29 73  1  0
M  END

  Mrv0541 05161318002D          

 29 32  0  0  0  0            999 V2000
    6.0409   -0.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3264   -1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6119    0.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4685   -1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8685   -2.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6135   -1.5147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8974   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1830   -0.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7177   -0.0795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9107    0.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6678    0.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8608    0.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4825   -2.4333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0616   -1.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6755   -2.2618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7454   -1.7472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7796   -1.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3264   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6119   -0.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4685   -1.0396    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9726   -0.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0345   -1.8203    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3586   -0.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7540   -0.6271    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4483   -0.3495    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6136   -1.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4206   -1.4772    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0004   -0.9626    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8415   -1.9918    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
 12 11  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 18  1  1  0  0  0  0
 18  2  1  0  0  0  0
 19  3  2  0  0  0  0
 19  7  1  0  0  0  0
 19 18  1  0  0  0  0
 20  4  1  1  0  0  0
 20  8  1  0  0  0  0
 21  9  2  0  0  0  0
 21 17  1  0  0  0  0
 22 13  1  0  0  0  0
 22 17  1  0  0  0  0
 23 10  2  0  0  0  0
 24 11  1  0  0  0  0
 24 20  1  6  0  0  0
 25 12  1  6  0  0  0
 25 23  1  0  0  0  0
 26 14  1  0  0  0  0
 26 23  1  0  0  0  0
 27  5  1  6  0  0  0
 27 15  1  0  0  0  0
 27 21  1  0  0  0  0
 27 26  1  0  0  0  0
 28  6  1  6  0  0  0
 28 16  1  0  0  0  0
 28 24  1  0  0  0  0
 28 25  1  0  0  0  0
 22 29  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0060404

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C28H44O/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/h9-10,18,20,22,24-26,29H,3,7-8,11-17H2,1-2,4-6H3/t20-,22+,24-,25+,26?,27+,28-/m1/s1

> <INCHI_KEY>
ZEPNVCGPJXYABB-CPGDAPNVSA-N

> <FORMULA>
C28H44O

> <MOLECULAR_WEIGHT>
396.6484

> <EXACT_MASS>
396.33921603

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
50.590309406688505

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,5S,11R,14R,15R)-2,15-dimethyl-14-[(2R)-6-methyl-5-methylideneheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-7,9-dien-5-ol

> <ALOGPS_LOGP>
7.64

> <JCHEM_LOGP>
6.646682834666668

> <ALOGPS_LOGS>
-5.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.270805421445605

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3681497086596925

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
125.79259999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.03e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,5S,11R,14R,15R)-2,15-dimethyl-14-[(2R)-6-methyl-5-methylideneheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-7,9-dien-5-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0060404
     RDKit          3D
5,7,24(28)-Ergostatrienol
 73 76  0  0  0  0  0  0  0  0999 V2000
    4.8755   -0.0498    2.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2329    0.7304    1.3059 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2571    1.4231    0.4884 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8803    0.9022    0.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6893   -0.3039   -0.4795 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3658   -1.5192    0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3812   -0.5936   -1.0562 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2391   -1.8628   -1.8643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2752   -1.9365   -2.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7873   -0.7189   -1.5936 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1905   -0.5075   -1.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0437   -0.4155   -2.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4718   -0.1959   -2.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9494   -0.0818   -0.9305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4437    0.1520   -0.7825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6533    1.2126    0.2695 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.0020    1.3794    0.5625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8443    1.0270    1.5169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3654    1.0721    1.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1217   -0.1544    0.2636 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6488   -1.3420    1.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6789   -0.3998    0.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7624    0.5051    0.8786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3824    0.6521    0.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1127   -0.5822   -0.3223 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0148   -1.8290    0.5089 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7149    0.8634    1.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1848    2.2702    1.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0288    0.3799   -0.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5859   -0.5731    2.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8353   -0.1707    2.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2293    2.4976    0.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6803    1.6394   -0.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2728    1.7879    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4937    0.7334    1.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3538   -0.0766   -1.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1725   -1.8298    1.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2314   -2.4015   -0.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4955   -1.3758   -0.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2175    0.2115   -1.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4580   -2.7892   -1.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8311   -1.8309   -2.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3481   -1.8518   -3.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7085   -2.8940   -1.9510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3653    0.1334   -2.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6594   -0.5084   -3.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1447   -0.1277   -3.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8611    0.5169   -1.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9539   -0.7623   -0.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3199    2.1930   -0.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3819    2.2191    0.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0611    0.1000    2.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0924    1.8724    2.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1019    2.0160    0.6591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7910    0.9317    2.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1052   -2.2631    0.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5174   -1.1743    2.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7074   -1.4967    0.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5129   -1.4189    0.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1856    1.5255    0.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6557    0.1570    1.9232 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2202    1.1650    1.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4903    1.4224   -0.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3780   -1.6644    1.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6181   -2.6316    0.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0046   -2.3804    0.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2726    0.2103    1.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0192    2.3762    1.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5485    2.6649    0.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3843    2.9636    1.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1104    0.2447   -0.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5380   -0.5952   -0.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6483    1.1576   -0.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  1
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  1
  2 27  1  0
 27 28  1  0
 27 29  1  0
 25  7  1  0
 25 10  1  0
 22 11  1  0
 20 14  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  6
  6 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  6
  8 41  1  0
  8 42  1  0
  9 43  1  0
  9 44  1  0
 10 45  1  6
 12 46  1  0
 13 47  1  0
 15 48  1  0
 15 49  1  0
 16 50  1  6
 17 51  1  0
 18 52  1  0
 18 53  1  0
 19 54  1  0
 19 55  1  0
 21 56  1  0
 21 57  1  0
 21 58  1  0
 22 59  1  0
 23 60  1  0
 23 61  1  0
 24 62  1  0
 24 63  1  0
 26 64  1  0
 26 65  1  0
 26 66  1  0
 27 67  1  0
 28 68  1  0
 28 69  1  0
 28 70  1  0
 29 71  1  0
 29 72  1  0
 29 73  1  0
M  END

HEADER    PROTEIN                                 16-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-MAY-13         0                                  
HETATM    1  C   UNK     0      11.276  -1.171   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.943  -3.481   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.609   0.369   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.608  -3.481   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.621  -3.902   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.012  -2.827   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.275  -1.941   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.942  -1.171   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.206  -0.148   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.700   0.172   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.113   0.361   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.607   0.681   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.634  -4.542   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.115  -3.582   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.128  -4.222   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.391  -3.261   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.189  -1.933   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.943  -1.941   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.609  -1.171   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.608  -1.941   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.682  -1.613   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.664  -3.398   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.669  -0.973   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.274  -1.171   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.837  -0.652   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.145  -2.437   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.652  -2.757   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.867  -1.797   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -7.171  -3.718   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    HMDB0060404
HETATM    1  C1  UNL     1       4.876  -0.050   2.308  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.233   0.730   1.306  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.257   1.423   0.488  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.880   0.902   0.310  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.689  -0.304  -0.479  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.366  -1.519   0.025  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.381  -0.594  -1.056  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.239  -1.863  -1.864  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.275  -1.937  -2.197  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.787  -0.719  -1.594  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.191  -0.508  -1.327  1.00  0.00           C  
HETATM   12  C12 UNL     1      -3.044  -0.415  -2.326  1.00  0.00           C  
HETATM   13  C13 UNL     1      -4.472  -0.196  -2.128  1.00  0.00           C  
HETATM   14  C14 UNL     1      -4.949  -0.082  -0.930  1.00  0.00           C  
HETATM   15  C15 UNL     1      -6.444   0.152  -0.782  1.00  0.00           C  
HETATM   16  C16 UNL     1      -6.653   1.213   0.269  1.00  0.00           C  
HETATM   17  O1  UNL     1      -8.002   1.379   0.563  1.00  0.00           O  
HETATM   18  C17 UNL     1      -5.844   1.027   1.517  1.00  0.00           C  
HETATM   19  C18 UNL     1      -4.365   1.072   1.146  1.00  0.00           C  
HETATM   20  C19 UNL     1      -4.122  -0.154   0.264  1.00  0.00           C  
HETATM   21  C20 UNL     1      -4.649  -1.342   1.121  1.00  0.00           C  
HETATM   22  C21 UNL     1      -2.679  -0.400   0.069  1.00  0.00           C  
HETATM   23  C22 UNL     1      -1.762   0.505   0.879  1.00  0.00           C  
HETATM   24  C23 UNL     1      -0.382   0.652   0.289  1.00  0.00           C  
HETATM   25  C24 UNL     1       0.113  -0.582  -0.322  1.00  0.00           C  
HETATM   26  C25 UNL     1       0.015  -1.829   0.509  1.00  0.00           C  
HETATM   27  C26 UNL     1       6.715   0.863   1.050  1.00  0.00           C  
HETATM   28  C27 UNL     1       7.185   2.270   1.237  1.00  0.00           C  
HETATM   29  C28 UNL     1       7.029   0.380  -0.354  1.00  0.00           C  
HETATM   30  H1  UNL     1       5.586  -0.573   2.925  1.00  0.00           H  
HETATM   31  H2  UNL     1       3.835  -0.171   2.545  1.00  0.00           H  
HETATM   32  H3  UNL     1       4.229   2.498   0.901  1.00  0.00           H  
HETATM   33  H4  UNL     1       4.680   1.639  -0.557  1.00  0.00           H  
HETATM   34  H5  UNL     1       2.273   1.788   0.001  1.00  0.00           H  
HETATM   35  H6  UNL     1       2.494   0.733   1.376  1.00  0.00           H  
HETATM   36  H7  UNL     1       3.354  -0.077  -1.444  1.00  0.00           H  
HETATM   37  H8  UNL     1       3.172  -1.830   1.049  1.00  0.00           H  
HETATM   38  H9  UNL     1       3.231  -2.402  -0.681  1.00  0.00           H  
HETATM   39  H10 UNL     1       4.496  -1.376  -0.060  1.00  0.00           H  
HETATM   40  H11 UNL     1       1.218   0.211  -1.881  1.00  0.00           H  
HETATM   41  H12 UNL     1       1.458  -2.789  -1.347  1.00  0.00           H  
HETATM   42  H13 UNL     1       1.831  -1.831  -2.800  1.00  0.00           H  
HETATM   43  H14 UNL     1      -0.348  -1.852  -3.323  1.00  0.00           H  
HETATM   44  H15 UNL     1      -0.709  -2.894  -1.951  1.00  0.00           H  
HETATM   45  H16 UNL     1      -0.365   0.133  -2.243  1.00  0.00           H  
HETATM   46  H17 UNL     1      -2.659  -0.508  -3.347  1.00  0.00           H  
HETATM   47  H18 UNL     1      -5.145  -0.128  -3.015  1.00  0.00           H  
HETATM   48  H19 UNL     1      -6.861   0.517  -1.740  1.00  0.00           H  
HETATM   49  H20 UNL     1      -6.954  -0.762  -0.476  1.00  0.00           H  
HETATM   50  H21 UNL     1      -6.320   2.193  -0.182  1.00  0.00           H  
HETATM   51  H22 UNL     1      -8.382   2.219   0.201  1.00  0.00           H  
HETATM   52  H23 UNL     1      -6.061   0.100   2.043  1.00  0.00           H  
HETATM   53  H24 UNL     1      -6.092   1.872   2.208  1.00  0.00           H  
HETATM   54  H25 UNL     1      -4.102   2.016   0.659  1.00  0.00           H  
HETATM   55  H26 UNL     1      -3.791   0.932   2.077  1.00  0.00           H  
HETATM   56  H27 UNL     1      -4.105  -2.263   0.821  1.00  0.00           H  
HETATM   57  H28 UNL     1      -4.517  -1.174   2.182  1.00  0.00           H  
HETATM   58  H29 UNL     1      -5.707  -1.497   0.887  1.00  0.00           H  
HETATM   59  H30 UNL     1      -2.513  -1.419   0.586  1.00  0.00           H  
HETATM   60  H31 UNL     1      -2.186   1.525   0.939  1.00  0.00           H  
HETATM   61  H32 UNL     1      -1.656   0.157   1.923  1.00  0.00           H  
HETATM   62  H33 UNL     1       0.220   1.165   1.044  1.00  0.00           H  
HETATM   63  H34 UNL     1      -0.490   1.422  -0.536  1.00  0.00           H  
HETATM   64  H35 UNL     1      -0.378  -1.664   1.533  1.00  0.00           H  
HETATM   65  H36 UNL     1      -0.618  -2.632   0.055  1.00  0.00           H  
HETATM   66  H37 UNL     1       1.005  -2.380   0.559  1.00  0.00           H  
HETATM   67  H38 UNL     1       7.273   0.210   1.746  1.00  0.00           H  
HETATM   68  H39 UNL     1       8.019   2.376   1.957  1.00  0.00           H  
HETATM   69  H40 UNL     1       7.549   2.665   0.251  1.00  0.00           H  
HETATM   70  H41 UNL     1       6.384   2.964   1.561  1.00  0.00           H  
HETATM   71  H42 UNL     1       6.110   0.245  -0.968  1.00  0.00           H  
HETATM   72  H43 UNL     1       7.538  -0.595  -0.340  1.00  0.00           H  
HETATM   73  H44 UNL     1       7.648   1.158  -0.884  1.00  0.00           H  
CONECT    1    2    2   30   31
CONECT    2    3   27
CONECT    3    4   32   33
CONECT    4    5   34   35
CONECT    5    6    7   36
CONECT    6   37   38   39
CONECT    7    8   25   40
CONECT    8    9   41   42
CONECT    9   10   43   44
CONECT   10   11   25   45
CONECT   11   12   12   22
CONECT   12   13   46
CONECT   13   14   14   47
CONECT   14   15   20
CONECT   15   16   48   49
CONECT   16   17   18   50
CONECT   17   51
CONECT   18   19   52   53
CONECT   19   20   54   55
CONECT   20   21   22
CONECT   21   56   57   58
CONECT   22   23   59
CONECT   23   24   60   61
CONECT   24   25   62   63
CONECT   25   26
CONECT   26   64   65   66
CONECT   27   28   29   67
CONECT   28   68   69   70
CONECT   29   71   72   73
END

HMDB0060404
     RDKit          3D
5,7,24(28)-Ergostatrienol
 73 76  0  0  0  0  0  0  0  0999 V2000
    4.8755   -0.0498    2.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2329    0.7304    1.3059 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2571    1.4231    0.4884 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8803    0.9022    0.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6893   -0.3039   -0.4795 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3658   -1.5192    0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3812   -0.5936   -1.0562 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2391   -1.8628   -1.8643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2752   -1.9365   -2.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7873   -0.7189   -1.5936 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1905   -0.5075   -1.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0437   -0.4155   -2.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4718   -0.1959   -2.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9494   -0.0818   -0.9305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4437    0.1520   -0.7825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6533    1.2126    0.2695 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.0020    1.3794    0.5625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8443    1.0270    1.5169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3654    1.0721    1.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1217   -0.1544    0.2636 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6488   -1.3420    1.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6789   -0.3998    0.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7624    0.5051    0.8786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3824    0.6521    0.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1127   -0.5822   -0.3223 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0148   -1.8290    0.5089 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7149    0.8634    1.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1848    2.2702    1.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0288    0.3799   -0.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5859   -0.5731    2.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8353   -0.1707    2.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2293    2.4976    0.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6803    1.6394   -0.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2728    1.7879    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4937    0.7334    1.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3538   -0.0766   -1.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1725   -1.8298    1.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2314   -2.4015   -0.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4955   -1.3758   -0.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2175    0.2115   -1.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4580   -2.7892   -1.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8311   -1.8309   -2.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3481   -1.8518   -3.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7085   -2.8940   -1.9510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3653    0.1334   -2.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6594   -0.5084   -3.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1447   -0.1277   -3.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8611    0.5169   -1.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9539   -0.7623   -0.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3199    2.1930   -0.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3819    2.2191    0.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0611    0.1000    2.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0924    1.8724    2.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1019    2.0160    0.6591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7910    0.9317    2.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1052   -2.2631    0.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5174   -1.1743    2.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7074   -1.4967    0.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5129   -1.4189    0.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1856    1.5255    0.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6557    0.1570    1.9232 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2202    1.1650    1.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4903    1.4224   -0.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3780   -1.6644    1.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6181   -2.6316    0.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0046   -2.3804    0.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2726    0.2103    1.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0192    2.3762    1.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5485    2.6649    0.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3843    2.9636    1.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1104    0.2447   -0.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5380   -0.5952   -0.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6483    1.1576   -0.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  1
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  1
  2 27  1  0
 27 28  1  0
 27 29  1  0
 25  7  1  0
 25 10  1  0
 22 11  1  0
 20 14  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  6
  6 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  6
  8 41  1  0
  8 42  1  0
  9 43  1  0
  9 44  1  0
 10 45  1  6
 12 46  1  0
 13 47  1  0
 15 48  1  0
 15 49  1  0
 16 50  1  6
 17 51  1  0
 18 52  1  0
 18 53  1  0
 19 54  1  0
 19 55  1  0
 21 56  1  0
 21 57  1  0
 21 58  1  0
 22 59  1  0
 23 60  1  0
 23 61  1  0
 24 62  1  0
 24 63  1  0
 26 64  1  0
 26 65  1  0
 26 66  1  0
 27 67  1  0
 28 68  1  0
 28 69  1  0
 28 70  1  0
 29 71  1  0
 29 72  1  0
 29 73  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Ergosta-5,7,24(28)-trien-3beta-ol	HMDB
Ergosta-5,7,24(28)-trien-3b-ol	HMDB
Ergosta-5,7,24(28)-trien-3β-ol	HMDB

Chemical Formula

C₂₈H₄₄O

Average Molecular Weight

396.6484

Monoisotopic Molecular Weight

396.33921603

IUPAC Name

(2R,5S,11R,14R,15R)-2,15-dimethyl-14-[(2R)-6-methyl-5-methylideneheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-7,9-dien-5-ol

Traditional Name

(2R,5S,11R,14R,15R)-2,15-dimethyl-14-[(2R)-6-methyl-5-methylideneheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-7,9-dien-5-ol

CAS Registry Number

Not Available

SMILES

CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C

InChI Identifier

InChI=1S/C28H44O/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/h9-10,18,20,22,24-26,29H,3,7-8,11-17H2,1-2,4-6H3/t20-,22+,24-,25+,26?,27+,28-/m1/s1

InChI Key

ZEPNVCGPJXYABB-CPGDAPNVSA-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
3-hydroxy-delta-5-steroid
3-hydroxy-delta-7-steroid
3-hydroxysteroid
Hydroxysteroid
3-beta-hydroxy-delta-5-steroid
3-beta-hydroxysteroid
Delta-7-steroid
Delta-5-steroid
Cyclic alcohol
Secondary alcohol
Organic oxygen compound
Alcohol
Organooxygen compound
Hydrocarbon derivative
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

ergostanoid (CHEBI:80095 )
Ergosterols and C24-methyl derivatives (C15778 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0060404)

Source

Exogenous

Exogenous (HMDB: HMDB0060404)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Steroid Biosynthesis (PathBank: SMP0002381)
Cholesterol Biosynthesis and Metabolism CE(14:0) (PathBank: SMP0002435)
Cholesterol Biosynthesis and Metabolism CE(10:0) (PathBank: SMP0002436)
Cholesterol Biosynthesis and Metabolism CE(12:0) (PathBank: SMP0002438)
Cholesterol Biosynthesis and Metabolism CE(16:0) (PathBank: SMP0002440)
Cholesterol Biosynthesis and Metabolism CE(18:0) (PathBank: SMP0002441)
Cholesterol Biosynthesis and Metabolism (PathBank: SMP0070041)

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0006 g/L	ALOGPS
logP	7.64	ALOGPS
logP	6.65	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	18.27	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	125.79 m³·mol⁻¹	ChemAxon
Polarizability	50.59 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]+	191.557	31661259
DarkChem	[M-H]-	190.438	31661259
DeepCCS	[M-2H]-	239.52	30932474
DeepCCS	[M+Na]+	214.856	30932474
AllCCS	[M+H]+	205.8	32859911
AllCCS	[M+H-H2O]+	203.6	32859911
AllCCS	[M+NH4]+	207.8	32859911
AllCCS	[M+Na]+	208.4	32859911
AllCCS	[M-H]-	206.2	32859911
AllCCS	[M+Na-2H]-	207.9	32859911
AllCCS	[M+HCOO]-	209.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5,7,24(28)-Ergostatrienol	CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C	2883.3	Standard polar	33892256
5,7,24(28)-Ergostatrienol	CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C	3196.7	Standard non polar	33892256
5,7,24(28)-Ergostatrienol	CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C	3208.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5,7,24(28)-Ergostatrienol,1TMS,isomer #1	C=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O[Si](C)(C)C)CC[C@]4(C)C3CC[C@@]21C)C(C)C	3341.4	Semi standard non polar	33892256
5,7,24(28)-Ergostatrienol,1TBDMS,isomer #1	C=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)C3CC[C@@]21C)C(C)C	3578.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 5,7,24(28)-Ergostatrienol GC-MS (Non-derivatized) - 70eV, Positive	splash10-00lr-1019000000-03ea14fa853821e4638a	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,7,24(28)-Ergostatrienol GC-MS (1 TMS) - 70eV, Positive	splash10-0udi-2005900000-497de544ef5aa67f52be	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,7,24(28)-Ergostatrienol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,7,24(28)-Ergostatrienol 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 - 5,7,24(28)-Ergostatrienol 10V, Positive-QTOF	splash10-004j-0019000000-ec4a863acd6783c7db80	2016-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,7,24(28)-Ergostatrienol 20V, Positive-QTOF	splash10-0032-6159000000-2fa2d066e8ea1504f297	2016-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,7,24(28)-Ergostatrienol 40V, Positive-QTOF	splash10-001i-8094000000-e86c8d11fb643c8a6bd4	2016-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,7,24(28)-Ergostatrienol 10V, Negative-QTOF	splash10-0002-0009000000-03506c1fb18d95fe82ba	2016-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,7,24(28)-Ergostatrienol 20V, Negative-QTOF	splash10-0002-0009000000-d3d2383799c5587a29c9	2016-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,7,24(28)-Ergostatrienol 40V, Negative-QTOF	splash10-004i-2019000000-180b0828fbb1ad3d49d9	2016-09-14	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane (predicted from logP)

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

FDB030564

KNApSAcK ID

Not Available

Chemspider ID

30792038

KEGG Compound ID

C15778

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

46173808

PDB ID

Not Available

ChEBI ID

80095

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

Magrane M: UniProt Knowledgebase: a hub of integrated protein data. Database (Oxford). 2011 Mar 29;2011:bar009. doi: 10.1093/database/bar009. Print 2011. [PubMed:21447597 ]
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 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Enzymes

Enzyme Details

1. Lathosterol oxidase

General function:: Involved in iron ion binding
Specific function:: Catalyzes a dehydrogenation to introduce C5-6 double bond into lathosterol.
Gene Name:: SC5DL
Uniprot ID:: O75845
Molecular weight:: 35300.55

Reactions

Episterol + NADP → 5,7,24(28)-Ergostatrienol + NADPH + Hydrogen Ion	details

Showing metabocard for 5,7,24(28)-Ergostatrienol (HMDB0060404)

MOL for HMDB0060404 (5,7,24(28)-Ergostatrienol)

3D MOL for HMDB0060404 (5,7,24(28)-Ergostatrienol)

3D SDF for HMDB0060404 (5,7,24(28)-Ergostatrienol)

3D-SDF for HMDB0060404 (5,7,24(28)-Ergostatrienol)

PDB for HMDB0060404 (5,7,24(28)-Ergostatrienol)

3D PDB for HMDB0060404 (5,7,24(28)-Ergostatrienol)

SMILES for HMDB0060404 (5,7,24(28)-Ergostatrienol)

INCHI for HMDB0060404 (5,7,24(28)-Ergostatrienol)

Structure for HMDB0060404 (5,7,24(28)-Ergostatrienol)

3D Structure for HMDB0060404 (5,7,24(28)-Ergostatrienol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Reactions