EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:204614 - 3-o-acetylbotcineric acid

Default Structure
ChEBI IDCHEBI:204614
ChEBI Name3-o-acetylbotcineric acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC24H40O9
Net Charge0
Average Mass472.575
Monoisotopic Mass472.26723
SMILESCCCCCC[C@H](O)/C=C/C(=O)O[C@@H]1[C@@H](C)[C@H](O)[C@@](C)([C@@H](OC(C)=O)[C@@H](C)C(=O)O)O[C@H]1C
InChIInChI=1S/C24H40O9/c1-7-8-9-10-11-18(26)12-13-19(27)32-20-14(2)21(28)24(6,33-16(20)4)22(31-17(5)25)15(3)23(29)30/h12-16,18,20-22,26,28H,7-11H2,1-6H3,(H,29,30)/b13-12+/t14-,15-,16+,18+,20-,21+,22+,24+/m1/s1
InChIKeyOEOZRSNZAPXESQ-XLWGWGPTSA-N
Species of MetaboliteComponentSourceComments
Botrytis cinerea (ncbitaxon:40559) - PubMed (17928694)
ChEBI Ontology
Outgoing Relation(s)
3-o-acetylbotcineric acid (CHEBI:204614) is a carbonyl compound (CHEBI:36586)
IUPAC Name 
(2R,3S)-3-acetyloxy-3-[(2S,3S,4S,5R,6S)-3-hydroxy-5-[(E,4S)-4-hydroxydec-2-enoyl]oxy-2,4,6-trimethyloxan-2-yl]-2-methylpropanoic acid
Manual XrefsDatabases
78437166ChemSpider