LMPR0106150049
  LIPID_MAPS_STRUCTURE_DATABASE

 39 44  0     0  0            999 V2000
   10.9733    8.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1173    9.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9733   10.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1173   10.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8292   10.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8292    9.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4056    9.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1173    7.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9733    7.7811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6850    8.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5409    9.2635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6850   11.7344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3967   10.7459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3969   11.7344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5498    7.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6938    7.2870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4055    7.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2615    8.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2616    9.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9733    9.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8292    8.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2615    7.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2615    6.7930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1173    8.2754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6850   10.7459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7098    9.8819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5410   10.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0351   13.0845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5410   12.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0468   13.0845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5498    8.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9114    6.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8623    6.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8168    6.0256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4057   10.2579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7459   11.2869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4786   11.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9418   11.6133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9136    6.2145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  0  0  0  0
  1 20  1  1  0  0  0
  2  1  1  0  0  0  0
  2 18  1  0  0  0  0
  2 24  1  6  0  0  0
  4  2  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
 25  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6 10  1  0  0  0  0
  6 21  1  6  0  0  0
  7 31  1  0  0  0  0
  7 18  1  0  0  0  0
 31 15  1  0  0  0  0
 22  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 27  1  0  0  0  0
 12 25  1  0  0  0  0
 29 12  1  0  0  0  0
 27 13  1  0  0  0  0
 13 14  1  0  0  0  0
 29 14  1  0  0  0  0
 15 17  1  0  0  0  0
 15 16  1  1  0  0  0
 17 32  1  1  0  0  0
 17 22  1  0  0  0  0
 17 33  1  6  0  0  0
 18 22  1  0  0  0  0
 18 19  1  1  0  0  0
 22 23  1  6  0  0  0
 25 27  1  0  0  0  0
 25 26  1  1  0  0  0
 29 28  1  0  0  0  0
 29 30  1  0  0  0  0
 33 34  1  0  0  0  0
  7 35  1  1     0  0
  5 36  1  1     0  0
 27 37  1  1     0  0
 36 37  1  0     0  0
 37 38  2  0     0  0
 32 39  1  0     0  0
M  END
> <LM_ID>
LMPR0106150049

> <COMMON_NAME>
Brahucin B

> <SYSTEMATIC_NAME>
1beta,3beta,23,24-trihydroxyolean-28,13beta-olide

> <FORMULA>
C30H48O6

> <MASS>
504.35

> <CATEGORY>
Prenol Lipids [PR]

> <MAIN_CLASS>
Isoprenoids [PR01]

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

> <CLASS_LEVEL4>
Oleanane triterpenoids [PR010615]

> <SYNONYMS>


> <INCHI_KEY>
UXIGWKBPPYIROL-GZRNYYDCSA-N

> <INCHI>
InChI=1S/C30H48O6/c1-24(2)10-12-28-13-11-26(4)25(3)8-6-19-27(5,21(33)14-22(34)29(19,16-31)17-32)18(25)7-9-30(26,20(28)15-24)36-23(28)35/h18-22,31-34H,6-17H2,1-5H3/t18-,19+,20+,21+,22-,25+,26-,27+,28-,30-/m0/s1

> <SMILES>
[C@@]12([C@]3(C)CC[C@]45C(=O)O[C@]3([C@]4([H])CC(C)(C)CC5)CC[C@]1([H])[C@]1(C)[C@]([H])([C@@](CO)(CO)[C@@H](O)C[C@H]1O)CC2)C

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
171119395

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
23224

> <CITATION>
33307789

$$$$