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CHEBI:191510 - Castavinol

ChEBI IDCHEBI:191510
ChEBI NameCastavinol
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC26H30O13
Net Charge0
Average Mass550.513
Monoisotopic Mass550.16864
SMILES[H][C@@]12c3c(O)cc(O)cc3O[C@@](c3ccc(O)c(OC)c3)(OC1(C)C(C)=O)[C@@H]2O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C26H30O13/c1-10(28)25(2)19-18-14(31)7-12(29)8-16(18)38-26(39-25,11-4-5-13(30)15(6-11)35-3)23(19)37-24-22(34)21(33)20(32)17(9-27)36-24/h4-8,17,19-24,27,29-34H,9H2,1-3H3/t17-,19+,20-,21+,22-,23-,24+,25?,26+/m1/s1
InChIKeyJRJMBDKZBKOKEW-JUGFFRSZSA-N
Species of MetaboliteComponentSourceComments
Ulmus parvifolia (ncbitaxon:63058)
bark (BTO:0001301) MetaboLights (MTBLS4572)
seed (BTO:0001226) MetaboLights (MTBLS4572)
ChEBI Ontology
Outgoing Relation(s)
Castavinol (CHEBI:191510) is a catechin (CHEBI:23053)
IUPAC Name 
1-[(1S,9S,12R)-3,5-dihydroxy-9-(4-hydroxy-3-methoxyphenyl)-11-methyl-12-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8,10-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl]ethanone
Manual XrefsDatabases
103885106ChemSpider