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CHEBI:167985 - Pokeberrygenin

Default Structure
ChEBI IDCHEBI:167985
ChEBI NamePokeberrygenin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC31H48O6
Net Charge0
Average Mass516.719
Monoisotopic Mass516.34509
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)CCC1C(C)(C)[C@@H](O)[C@@H](O)C[C@@]12C
InChIInChI=1S/C31H48O6/c1-26(2)21-10-11-30(6)22(28(21,4)17-20(32)23(26)33)9-8-18-19-16-27(3,25(36)37-7)12-14-31(19,24(34)35)15-13-29(18,30)5/h8,19-23,32-33H,9-17H2,1-7H3,(H,34,35)/t19-,20+,21?,22-,23+,27-,28+,29-,30-,31+/m1/s1
InChIKeyXINANDRKNJRDBH-KSJJSBHMSA-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)
Pokeberrygenin (CHEBI:167985) is a triterpenoid (CHEBI:36615)
IUPAC Name 
(2R,4aR,6aR,6aS,6bR,10R,11S,12aR,14bR)-10,11-dihydroxy-2-methoxycarbonyl-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Manual XrefsDatabases
137866ChemSpider
Registry NumbersSources
CAS:75206-90-5ChemIDplus