LMPR0106150005
  LIPID_MAPS_STRUCTURE_DATABASE

 37 41  0  0  0  0  0  0  0  0999 V2000
    9.1049    7.0643    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3947    7.4743    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1049    8.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3947    8.2942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8150    8.2942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8150    7.4743    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9746    7.4743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2645    7.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3947    5.8344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1049    6.2443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5251    7.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2351    7.4742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9453    8.7041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9454    9.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2645    6.2444    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5544    5.8344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5645    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9745    5.8344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3534    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6847    7.0643    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6848    7.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1049    7.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8150    6.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6847    6.2444    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6847    5.4244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3947    6.6543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5251    8.7041    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5251    7.8842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2352    8.2941    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6554    8.2941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9453    7.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9453    7.0642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6452   10.6444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2352    9.9342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8253   10.6444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5251    9.5242    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8149    9.9342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  0  0  0  0
  1 22  1  1  0  0  0
  2  1  1  0  0  0  0
  2 20  1  0  0  0  0
  2 26  1  6  0  0  0
  4  2  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
 27  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6 11  1  0  0  0  0
  6 23  1  6  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  8 15  1  0  0  0  0
 24  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 29  1  0  0  0  0
 36 27  1  0  0  0  0
 34 36  1  0  0  0  0
 29 13  1  0  0  0  0
 13 14  1  0  0  0  0
 34 14  1  0  0  0  0
 15 18  1  0  0  0  0
 15 16  1  1  0  0  0
 18 17  1  0  0  0  0
 18 24  1  0  0  0  0
 18 19  1  0  0  0  0
 20 24  1  0  0  0  0
 20 21  1  1  0  0  0
 24 25  1  6  0  0  0
 27 29  1  0  0  0  0
 27 28  1  1  0  0  0
 29 31  1  1  0  0  0
 31 30  1  0  0  0  0
 31 32  2  0  0  0  0
 34 33  1  0  0  0  0
 34 35  1  0  0  0  0
 36 37  1  1  0  0  0
M  END
> <LM_ID>
LMPR0106150005

> <COMMON_NAME>
spinosic acid A

> <SYSTEMATIC_NAME>
3beta,19beta-dihydroxyolean-12-en-28-oic acid

> <FORMULA>
C30H48O4

> <MASS>
472.36

> <CATEGORY>
Prenol Lipids [PR]

> <MAIN_CLASS>
Isoprenoids [PR01]

> <SUB_CLASS>
C30 isoprenoids (triterpenes) [PR0106]

> <CLASS_LEVEL4>
Oleanane triterpenoids [PR010615]

> <SYNONYMS>
Spinossaeure

> <INCHI_KEY>
KFALHTDSQSJCFC-HFYZCPLSSA-N

> <INCHI>
InChI=1S/C30H48O4/c1-25(2)14-16-30(24(33)34)17-15-28(6)18(22(30)23(25)32)8-9-20-27(5)12-11-21(31)26(3,4)19(27)10-13-29(20,28)7/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19-,20+,21-,22+,23+,27-,28+,29+,30-/m0/s1

> <SMILES>
[C@@]12([C@]3(C)CC[C@]4(C(=O)O)[C@@]([H])([C@@H](O)C(C)(C)CC4)C3=CC[C@]1([H])[C@]1(C)[C@]([H])(C(C)(C)[C@@H](O)CC1)CC2)C

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
39212

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
16722139

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
-

> <CITATION>
-

$$$$