LMPR0106150037
  LIPID_MAPS_STRUCTURE_DATABASE

 38 42  0     0  0            999 V2000
   13.6137   10.6649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7660   11.1736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6054    9.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4779   11.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4698   10.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9017   10.6856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7288   12.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7410    9.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5972    8.6842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4905   12.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8894    9.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0456   11.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6426   12.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0292    9.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8812    8.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1856   10.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1305   13.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1345   13.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1773    9.7098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0292    8.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3130    9.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1690    7.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3088    8.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4570    9.7098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3048   10.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4570    7.7245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5927    9.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5927    8.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7587    6.7651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9483    6.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7326    7.7207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7578   10.1854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1690    8.7255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3542    7.2368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3195   10.6741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4602    9.1849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5948    6.0606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0292   10.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 32  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  6  0  0  0
  4 10  1  0  0  0  0
  5 35  1  0  0  0  0
  5 36  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  6  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 16 19  1  0  0  0  0
 19 21  1  0  0  0  0
 19 33  1  6  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  1  0  0  0
 22 23  1  0  0  0  0
 23 26  1  0  0  0  0
 23 34  1  6  0  0  0
 24 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  6  0  0  0
 26 30  1  1  0  0  0
 27 28  1  0  0  0  0
 28 31  1  1  0  0  0
 29 37  2  0  0  0  0
 14 38  1  1  0  0  0
M  END
> <LM_ID>
LMPR0106150037

> <COMMON_NAME>
Quillaic acid

> <SYSTEMATIC_NAME>
3beta,16alpha-dihydroxy-23-oxoolean-12-en-28-oic acid

> <FORMULA>
C30H46O5

> <MASS>
486.33

> <CATEGORY>
Prenol Lipids [PR]

> <MAIN_CLASS>
Isoprenoids [PR01]

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

> <CLASS_LEVEL4>
Oleanane triterpenoids [PR010615]

> <SYNONYMS>


> <INCHI_KEY>
MQUFAARYGOUYEV-UAWZMHPWSA-N

> <INCHI>
InChI=1S/C30H46O5/c1-25(2)13-14-30(24(34)35)19(15-25)18-7-8-21-26(3)11-10-22(32)27(4,17-31)20(26)9-12-28(21,5)29(18,6)16-23(30)33/h7,17,19-23,32-33H,8-16H2,1-6H3,(H,34,35)/t19-,20+,21+,22-,23+,26-,27-,28+,29+,30+/m0/s1

> <SMILES>
[C@]12([C@H](O)C[C@@]3(C)[C@]4(C)CC[C@@]5([H])[C@](C)(C=O)[C@@H](O)CC[C@]5(C)[C@@]4([H])CC=C3[C@]1([H])CC(C)(C)CC2)C(=O)O

> <KEGG_ID>
C08972

> <HMDB_ID>
-

> <CHEBI_ID>
8710

> <ABBREVIATION>
-

> <CAYMAN_ID>
31512

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
101810

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
32244

> <CITATION>
-

$$$$