LMST01040182
  LIPID_MAPS_STRUCTURE_DATABASE

 37 40  0     0  0            999 V2000
    8.6429    9.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7310    8.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7310    7.6392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4658    9.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5546    8.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4658   10.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3777   10.7969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2889   10.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2889    9.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2004   10.7969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2889   11.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5546    9.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2004   11.6389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3433   11.8687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9298   12.0598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6590   11.6389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7909   11.1378    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2004   12.5368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7326    7.0184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3777    8.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1119   10.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3777    7.6392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4658    7.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5546    7.6392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3882   12.0598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1174   10.5865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0285   12.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1174   11.6389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5546    6.5869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6429    7.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6429    6.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3882   13.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4767   13.6384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1119    9.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8562    8.4737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4658    8.4544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9921    8.0868    0.0000 C   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
 36 37  1  0  0  0  0
 23 22  1  0  0  0  0
M  END
> <LM_ID>
LMST01040182

> <COMMON_NAME>
Theonellasterol D

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

> <FORMULA>
C31H52O3

> <MASS>
472.39

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Sterols [ST01]

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

> <CLASS_LEVEL4>
-

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

> <INCHI_KEY>
GAIYBUOCJZWXJP-BHOIPIFBSA-N

> <INCHI>
InChI=1S/C31H52O3/c1-9-22(19(2)3)11-10-20(4)25-18-27(33)28-24-13-12-23-21(5)26(32)14-15-30(23,7)31(24,34-8)17-16-29(25,28)6/h19-20,22-23,25-27,32-33H,5,9-18H2,1-4,6-8H3/t20-,22+,23+,25-,26+,27-,29-,30+,31-/m1/s1

> <SMILES>
C1[C@]2(C)[C@@]3(OC)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>
187971

> <ABBREVIATION>
ST 31:2;O3

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
52931397

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
37505

> <CITATION>
21428459

$$$$