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CHEBI:167979 - Ganolucidic acid B

Default Structure
ChEBI IDCHEBI:167979
ChEBI NameGanolucidic acid B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC30H46O6
Net Charge0
Average Mass502.692
Monoisotopic Mass502.32944
SMILES[H][C@@]12CCC3=C(C(=O)C[C@]4(C)[C@@]([H])([C@H](C)CC(=O)CC(C)C(=O)O)C[C@H](O)[C@@]34C)[C@@]1(C)CC[C@H](O)C2(C)C
InChIInChI=1S/C30H46O6/c1-16(12-18(31)13-17(2)26(35)36)20-14-24(34)30(7)19-8-9-22-27(3,4)23(33)10-11-28(22,5)25(19)21(32)15-29(20,30)6/h16-17,20,22-24,33-34H,8-15H2,1-7H3,(H,35,36)/t16-,17?,20-,22+,23+,24+,28+,29-,30-/m1/s1
InChIKeyYPYHGMCHNBTMDB-GOGDEKJESA-N
Species of MetaboliteComponentSourceComments
Malus domestica (ncbitaxon:3750) exocarp (BTO:0000733) MetaboLights (MTBLS2384) Strain: Malus x domestica Borkh. cv. Ruixue
ChEBI Ontology
Outgoing Relation(s)
Ganolucidic acid B (CHEBI:167979) is a triterpenoid (CHEBI:36615)
IUPAC Name 
(6R)-6-[(3S,5R,10S,13R,14R,15S,17R)-3,15-dihydroxy-4,4,10,13,14-pentamethyl-11-oxo-1,2,3,5,6,7,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid
Manual XrefsDatabases
16737919ChemSpider
Registry NumbersSources
CAS:98683-75-1ChemIDplus