CHEBI:156196 - Esculentic acid (Phytolacca)

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ChEBI Name Esculentic acid (Phytolacca)
ChEBI ID CHEBI:156196
Stars This entity has been manually annotated by a third party.
Submitter Mark Williams
Supplier Information
Download Molfile XML SDF
Formula C30H46O6
Net Charge 0
Average Mass 502.692
Monoisotopic Mass 502.32944
InChI InChI=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
InChIKey CLXOLTFMHAXJST-GOYMLYASSA-N
SMILES O[C@@H]1[C@](C2[C@@]([C@@]3([C@]([C@]4(C([C@@]5([C@@](CC4)(CC[C@@](C5)(C)C(O)=O)C(O)=O)[H])=CC3)C)(CC2)C)[H])(CC1)C)(CO)C
ChEBI Ontology
Outgoing 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