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CHEBI:202257 - Pinicolic acid B

Default Structure
ChEBI IDCHEBI:202257
ChEBI NamePinicolic acid B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC30H44O4
Net Charge0
Average Mass468.678
Monoisotopic Mass468.32396
SMILESCC(C)=CCC[C@@H](C(=O)O)[C@H]1C(=O)C[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3
InChIInChI=1S/C30H44O4/c1-18(2)9-8-10-19(26(33)34)25-22(31)17-30(7)21-11-12-23-27(3,4)24(32)14-15-28(23,5)20(21)13-16-29(25,30)6/h9,19,23,25H,8,10-17H2,1-7H3,(H,33,34)/t19-,23+,25+,28-,29-,30+/m1/s1
InChIKeyRWQINIOQZXZDGZ-JLPRQSABSA-N
Species of MetaboliteComponentSourceComments
Fomitopsis pinicola (ncbitaxon:40483) - DOI (10.1016/s0031-9422(99)00349-0)
ChEBI Ontology
Outgoing Relation(s)
Pinicolic acid B (CHEBI:202257) is a triterpenoid (CHEBI:36615)
IUPAC Name 
(2R)-6-methyl-2-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3,16-dioxo-2,5,6,7,11,12,15,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-5-enoic acid
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