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CHEBI:228898 - Phytolaccagenin

Default Structure
ChEBI IDCHEBI:228898
ChEBI NamePhytolaccagenin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC31H48O7
Net Charge0
Average Mass532.718
Monoisotopic Mass532.34000
SMILES[H][C@]12CC=C3[C@]4([H])C[C@@](C)(C(=O)OC)CC[C@]4(C(=O)O)CC[C@@]3(C)[C@]1(C)CC[C@]1([H])[C@]2(C)C[C@H](O)[C@H](O)[C@@]1(C)CO
InChIInChI=1S/C31H48O7/c1-26(25(37)38-6)11-13-31(24(35)36)14-12-29(4)18(19(31)15-26)7-8-22-27(2)16-20(33)23(34)28(3,17-32)21(27)9-10-30(22,29)5/h7,19-23,32-34H,8-17H2,1-6H3,(H,35,36)/t19-,20-,21+,22+,23-,26-,27-,28-,29+,30+,31-/m0/s1
InChIKeyCYJWWQALTIKOAG-FLORRLIPSA-N
Species of MetaboliteComponentSourceComments
Zea mays (ncbitaxon:4577) exometabolome MetaboLights (MTBLS8903)
ChEBI Ontology
Outgoing Relation(s)
Phytolaccagenin (CHEBI:228898) is a triterpenoid (CHEBI:36615)
IUPAC Name 
(2S,4aR,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-2-methoxycarbonyl-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Manual XrefsDatabases
10217463ChemSpider