LMST01040184
  LIPID_MAPS_STRUCTURE_DATABASE

 36 39  0     0  0            999 V2000
    8.6103    9.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7139    8.6469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7139    7.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4022    9.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5065    8.6469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4022   10.1988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2984   10.7161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1942   10.1988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1942    9.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0902   10.7161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1942   11.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5065    9.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0902   11.5437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2477   11.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8070   11.9574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5239   11.5437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6705   11.0511    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0902   12.4263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7326    7.0021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2984    8.6469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9862   10.1988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2984    7.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4022    7.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5065    7.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2406   11.9574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9573   10.5093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8530   12.0610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9573   11.5437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5065    6.5778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6103    7.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6103    6.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2406   12.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3446   13.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9862    9.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7177    8.4325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4022    8.1001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3 30  1  0  0  0  0
 24 30  1  0  0  0  0
 20 22  1  0  0  0  0
 20  4  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
  9 34  1  0  0  0  0
 34 21  1  0  0  0  0
 10 21  1  0  0  0  0
 10 13  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 25  1  0  0  0  0
 25 28  1  0  0  0  0
  5  1  1  0  0  0  0
  5 24  1  0  0  0  0
  4  5  1  0  0  0  0
 20  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  1  0  0  0
  5 12  1  1  0  0  0
 13 14  1  0  0  0  0
 10 17  1  6  0  0  0
 13 18  1  1  0  0  0
  4 36  1  6  0  0  0
  3 19  1  1  0  0  0
 24 23  1  0  0  0  0
 24 29  1  6  0  0  0
 25 32  1  6  0  0  0
 28 26  1  0  0  0  0
 28 27  1  0  0  0  0
 30 31  2  0  0  0  0
 32 33  1  0  0  0  0
 34 35  1  1  0  0  0
 23 22  1  0  0  0  0
M  END
> <LM_ID>
LMST01040184

> <COMMON_NAME>
Theonellasterol E

> <SYSTEMATIC_NAME>
4-methylene-5alpha-poriferast-8(14)-en-3beta,9alpha,15beta-triol

> <FORMULA>
C30H50O3

> <MASS>
458.38

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Sterols [ST01]

> <SUB_CLASS>
Stigmasterols and C24-ethyl derivatives [ST0104]

> <CLASS_LEVEL4>
-

> <SYNONYMS>
4-methylene-24S-ethylcholest-8(14)-en-3beta,9alpha,15beta-triol

> <INCHI_KEY>
HPZBDDHCFKNLRL-ZHBWMGNPSA-N

> <INCHI>
InChI=1S/C30H50O3/c1-8-21(18(2)3)10-9-19(4)24-17-26(32)27-23-12-11-22-20(5)25(31)13-14-29(22,7)30(23,33)16-15-28(24,27)6/h18-19,21-22,24-26,31-33H,5,8-17H2,1-4,6-7H3/t19-,21+,22+,24-,25+,26-,28-,29+,30-/m1/s1

> <SMILES>
C1[C@]2(C)[C@@]3(O)CC[C@]4(C)[C@@]([H])([C@]([H])(C)CC[C@H](CC)C(C)C)C[C@@H](O)C4=C3CC[C@@]2([H])C(=C)[C@@H](O)C1

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
ST 30:2;O3

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
52931399

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
37505

> <CITATION>
21428459

$$$$