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CHEBI:156196 - Esculentic acid (Phytolacca)

Default Structure
ChEBI IDCHEBI:156196
ChEBI NameEsculentic acid (Phytolacca)
Stars
Submittermwilliams
DownloadsMolfile
FormulaC30H46O6
Net Charge0
Average Mass502.692
Monoisotopic Mass502.32944
SMILES[H][C@]12CC=C3[C@@]4([H])C[C@](C)(C(=O)O)CC[C@]4(C(=O)O)CC[C@@]3(C)[C@]1(C)CCC1[C@](C)(CO)[C@@H](O)CC[C@@]12C
InChIInChI=1S/C30H46O6/c1-25(23(33)34)12-14-30(24(35)36)15-13-28(4)18(19(30)16-25)6-7-21-26(2)10-9-22(32)27(3,17-31)20(26)8-11-29(21,28)5/h6,19-22,31-32H,7-17H2,1-5H3,(H,33,34)(H,35,36)/t19-,20?,21-,22+,25-,26+,27+,28-,29-,30+/m1/s1
InChIKeyCLXOLTFMHAXJST-GOYMLYASSA-N
ChEBI Ontology
Outgoing Relation(s)
Esculentic acid (Phytolacca) (CHEBI:156196) is a triterpenoid (CHEBI:36615)
IUPAC Name 
(2R,4aR,6aR,6aS,6bR,9R,10S,12aR,14bR)-10-hydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2,4a-dicarboxylic acid