LMPR0106150019
  LIPID_MAPS_STRUCTURE_DATABASE

 36 40  0  0  0  0  0  0  0  0999 V2000
    6.9846    7.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2696    7.1868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2696    6.3610    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9846    5.9481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6997    6.3610    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6997    7.1868    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4149    7.5997    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4149    5.9481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1300    6.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1300    7.1868    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1300    8.8385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4149    8.4255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8451    7.5997    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8451    8.4255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5602    8.8385    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5602    7.1868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2754    7.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2754    8.4255    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2754   10.0770    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5602    9.6641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9905    8.8385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9905    9.6641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5544    5.9481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2974    5.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4884    5.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6997    5.5353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6997    8.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4149    6.7739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1300    8.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8451    6.7739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5602    8.0126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2754    9.2513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2754   10.9028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9905   11.3156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5602   11.3156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5602   10.4899    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  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  1  0  0  0  0
  7 10  1  0  0  0  0
 12  7  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 15 14  1  0  0  0  0
 14 13  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 21  1  0  0  0  0
 15 18  1  0  0  0  0
 20 15  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 19 22  1  0  0  0  0
  3 23  1  1  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5 26  1  6  0  0  0
  6 27  1  1  0  0  0
  7 28  1  6  0  0  0
 10 29  1  1  0  0  0
 13 30  1  6  0  0  0
 15 31  1  1  0  0  0
 18 32  1  1  0  0  0
 19 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 19 36  1  1  0  0  0
M  END
> <LM_ID>
LMPR0106150019

> <COMMON_NAME>
3-Epikatonic acid

> <SYSTEMATIC_NAME>
(20R)-3beta-Hydroxyolean-12-en-29-oic acid

> <FORMULA>
C30H48O3

> <MASS>
456.36

> <CATEGORY>
Prenol Lipids [PR]

> <MAIN_CLASS>
Isoprenoids [PR01]

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

> <CLASS_LEVEL4>
Oleanane triterpenoids [PR010615]

> <SYNONYMS>


> <INCHI_KEY>
JZFSMVXQUWRSIW-FWXFQHTDSA-N

> <INCHI>
InChI=1S/C30H48O3/c1-25(2)21-10-13-30(7)22(28(21,5)12-11-23(25)31)9-8-19-20-18-27(4,24(32)33)15-14-26(20,3)16-17-29(19,30)6/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21-,22+,23-,26+,27+,28-,29+,30+/m0/s1

> <SMILES>
C1[C@@]2(C)[C@@]([H])(CC[C@]3(C)[C@]2([H])CC=C2[C@@]3(C)CC[C@]3(C)[C@@]2([H])C[C@](C)(C(=O)O)CC3)C(C)(C)[C@@H](O)C1

> <KEGG_ID>
-

> <HMDB_ID>
HMDB0034655

> <CHEBI_ID>
186795

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
10434225

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
-

> <CITATION>
-

$$$$