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CHEBI:70684 - Rotundic acid

Default Structure
ChEBI IDCHEBI:70684
ChEBI NameRotundic acid
Stars
DefinitionA natural product found in Euscaphis japonica.
Last Modified22 September 2014
DownloadsMolfile
FormulaC30H48O5
Net Charge0
Average Mass488.709
Monoisotopic Mass488.35017
SMILES[H][C@]12CC=C3[C@@]4([H])[C@](C(=O)O)(CC[C@@H](C)[C@@]4(C)O)CC[C@@]3(C)[C@]1(C)CC[C@]1([H])[C@]2(C)CC[C@H](O)[C@@]1(C)CO
InChIInChI=1S/C30H48O5/c1-18-9-14-30(24(33)34)16-15-27(4)19(23(30)29(18,6)35)7-8-21-25(2)12-11-22(32)26(3,17-31)20(25)10-13-28(21,27)5/h7,18,20-23,31-32,35H,8-17H2,1-6H3,(H,33,34)/t18-,20-,21-,22+,23-,25+,26+,27-,28-,29-,30+/m1/s1
InChIKeyYLHQFGOOMKJFLP-LTFXOGOQSA-N
Species of MetaboliteComponentSourceComments
Euscaphis japonica (ncbitaxon:210332) twig (BTO:0001411) DOI (10.1021/np1003593) 95% ethanolic extract of twigs
Roles Classification
Biological Role:
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
ChEBI Ontology
Outgoing Relation(s)
Rotundic acid (CHEBI:70684) has role metabolite (CHEBI:25212)
Rotundic acid (CHEBI:70684) is a triterpenoid (CHEBI:36615)
Synonym  Source
(3beta,4alpha)-3,19,23-Trihydroxyurs-12-en-28-oic acidChEBI
Registry NumbersSources
CAS:20137-37-5ChemIDplus