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CHEBI:203411 - Botryoloic acid

ChEBI IDCHEBI:203411
ChEBI NameBotryoloic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC17H28O6
Net Charge0
Average Mass328.405
Monoisotopic Mass328.18859
SMILESCC(=O)O[C@H]1C[C@@H](C)[C@H](C(=O)O)[C@@]2(O)[C@@H]1C(C)(C)C[C@]2(C)CO
InChIInChI=1S/C17H28O6/c1-9-6-11(23-10(2)19)13-15(3,4)7-16(5,8-18)17(13,22)12(9)14(20)21/h9,11-13,18,22H,6-8H2,1-5H3,(H,20,21)/t9-,11+,12-,13+,16-,17-/m1/s1
InChIKeyOLOQSHYLOVYRGK-SVLWDWOGSA-N
Species of MetaboliteComponentSourceComments
Mycobacterium tuberculosis (ncbitaxon:1773) - DOI (10.1039/p19800000741)
ChEBI Ontology
Outgoing Relation(s)
Botryoloic acid (CHEBI:203411) is a iridoid monoterpenoid (CHEBI:50563)
IUPAC Name 
(3R,3aS,4S,5R,7S,7aR)-7-acetyloxy-3a-hydroxy-3-(hydroxymethyl)-1,1,3,5-tetramethyl-2,4,5,6,7,7a-hexahydroindene-4-carboxylic acid
Manual XrefsDatabases
9133635ChemSpider