CHEBI:191510 - Castavinol

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Castavinol
ChEBI ID CHEBI:191510
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C26H30O13
Net Charge 0
Average Mass 550.513
Monoisotopic Mass 550.16864
InChI InChI=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
InChIKey JRJMBDKZBKOKEW-JUGFFRSZSA-N
SMILES O1C([C@@]2([C@@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO)[C@]1(OC=4C2=C(O)C=C(O)C4)C5=CC(OC)=C(O)C=C5)[H])(C)C(=O)C
Metabolite of Species Details
Ulmus parvifolia (NCBI:txid63058) Found in bark (BTO:0001301). See: MetaboLights Study
Ulmus parvifolia (NCBI:txid63058) Found in seed (BTO:0001226). See: MetaboLights Study
ChEBI Ontology
Outgoing 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 Xref Database
103885106 ChemSpider
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