LMST01040181
  LIPID_MAPS_STRUCTURE_DATABASE

 34 37  0     0  0            999 V2000
    8.6153    9.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7166    8.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7166    7.6165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4120    9.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5138    8.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4120   10.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3107   10.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2087   10.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2087    9.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1072   10.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2087   11.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5138    9.3801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1072   11.5584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2624   11.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8259   11.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5446   11.5584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6890   11.0645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1072   12.4434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7326    7.0046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3107    8.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0055   10.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0055    9.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3107    7.6165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4120    7.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5138    7.6165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2633   11.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9819   10.5212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8800   12.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9819   11.5584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5138    6.5794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6153    7.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6153    6.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2633   13.0105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3649   13.5291    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 31  1  0  0  0  0
 25 31  1  0  0  0  0
 24 23  1  0  0  0  0
 20 23  2  0  0  0  0
 20  4  1  0  0  0  0
  4  6  2  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 22  2  0  0  0  0
 22 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 26  1  0  0  0  0
 26 29  1  0  0  0  0
  5  1  1  0  0  0  0
  5 25  1  0  0  0  0
  4  5  1  0  0  0  0
 20  9  1  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
  3 19  1  1  0  0  0
 25 24  1  0  0  0  0
 25 30  1  6  0  0  0
 26 33  1  6  0  0  0
 29 27  1  0  0  0  0
 29 28  1  0  0  0  0
 31 32  2  0  0  0  0
 33 34  1  0  0  0  0
M  END
> <LM_ID>
LMST01040181

> <COMMON_NAME>
Theonellasterol B

> <SYSTEMATIC_NAME>
4-methylene-5alpha-poriferast-7,9(11),14-trien-3beta-ol

> <FORMULA>
C30H46O

> <MASS>
422.35

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Sterols [ST01]

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

> <CLASS_LEVEL4>
-

> <SYNONYMS>
4-methylene-24S-ethylcholest-7,9(11),14-trien-3beta-ol

> <INCHI_KEY>
GCDLGQKWZFXBSJ-RWSIXSPXSA-N

> <INCHI>
InChI=1S/C30H46O/c1-8-22(19(2)3)10-9-20(4)24-13-14-26-23-11-12-25-21(5)28(31)16-18-30(25,7)27(23)15-17-29(24,26)6/h11,14-15,19-20,22,24-25,28,31H,5,8-10,12-13,16-18H2,1-4,6-7H3/t20-,22+,24-,25+,28+,29-,30+/m1/s1

> <SMILES>
C1[C@]2(C)C3=CC[C@]4(C)[C@@]([H])([C@]([H])(C)CC[C@H](CC)C(C)C)CC=C4C3=CC[C@@]2([H])C(=C)[C@@H](O)C1

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
ST 30:4;O

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
52931396

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
37505

> <CITATION>
21428459

$$$$