CHEBI:228898 - Phytolaccagenin

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Phytolaccagenin
ChEBI ID CHEBI:228898
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C31H48O7
Net Charge 0
Average Mass 532.718
Monoisotopic Mass 532.34000
InChI InChI=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
InChIKey CYJWWQALTIKOAG-FLORRLIPSA-N
SMILES O[C@@H]1[C@]([C@]2([C@@]([C@@]3([C@]([C@]4(C([C@]5([C@@](CC4)(CC[C@](C5)(C)C(OC)=O)C(O)=O)[H])=CC3)C)(CC2)C)[H])(C[C@@H]1O)C)[H])(CO)C
Metabolite of Species Details
Zea mays (NCBI:txid4577) Found in exometabolome See: MetaboLights Study
ChEBI Ontology
Outgoing 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 Xref Database
10217463 ChemSpider
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