LMPR0106180034
  LIPID_MAPS_STRUCTURE_DATABASE

 36 40  0     0  0            999 V2000
    7.6703    9.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6703    8.3748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5441    7.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5441    9.8994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4171    9.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4190    8.3748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2925    7.8758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1672    8.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2889    9.8981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1629    9.3905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1627   11.4099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2857   10.9061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0414   10.9069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0296    9.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8978    9.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7760    9.8880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9117   11.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7777   10.8956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6440   11.3862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6550   12.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7890   12.9005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9120   12.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0400    6.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4096   10.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1582   10.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6460   10.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2863    8.8858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0209    8.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0264    6.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7960    7.8701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3913    7.7211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6460    9.3814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9045   10.3969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7976   13.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5208   10.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0371    8.9134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  2 30  1  1  0  0  0
  2  3  1  0  0  0  0
  3  6  1  0  0  0  0
  3 23  1  0  0  0  0
  3 29  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 24  1  1  0  0  0
  6  7  1  0  0  0  0
  6 31  1  6  0  0  0
  7  8  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 27  1  6  0  0  0
 10 14  1  0  0  0  0
 10 25  1  1  0  0  0
 13 11  2  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 28  1  6  0  0  0
 15 16  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 17 33  1  1  0  0  0
 18 19  1  0  0  0  0
 18 26  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 34  2  0  0  0  0
 26 32  2  0  0  0  0
 26 35  1  0  0  0  0
 16 36  1  1     0  0
M  END
> <LM_ID>
LMPR0106180034

> <COMMON_NAME>
Pfaffianol A

> <SYSTEMATIC_NAME>
3beta,16beta-dihydroxyolean-12,20(30)-dien-28-oic acid

> <FORMULA>
C29H44O4

> <MASS>
456.32

> <CATEGORY>
Prenol Lipids [PR]

> <MAIN_CLASS>
Isoprenoids [PR01]

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

> <CLASS_LEVEL4>
Oleanane triterpenoids [PR010615]

> <SYNONYMS>


> <INCHI_KEY>
ZACYARXXVLYUTK-AZMJEEGDSA-N

> <INCHI>
InChI=1S/C29H44O4/c1-17-9-14-29(24(32)33)19(15-17)18-7-8-21-26(4)12-11-22(30)25(2,3)20(26)10-13-27(21,5)28(18,6)16-23(29)31/h7,19-23,30-31H,1,8-16H2,2-6H3,(H,32,33)/t19-,20-,21+,22-,23-,26-,27+,28+,29+/m0/s1

> <SMILES>
C1C[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])CC(=C)CC[C@]5(C(O)=O)[C@@H](O)C[C@@]4(C)[C@]3(C)CC[C@@]2([H])C(C)(C)[C@H]1O

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
46211310

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
221785

> <CITATION>
20460798

$$$$