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CHEBI:191480 - 5'-Methoxycastavinol

ChEBI IDCHEBI:191480
ChEBI Name5'-Methoxycastavinol
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H32O14
Net Charge0
Average Mass580.539
Monoisotopic Mass580.17921
SMILES[H][C@@]12c3c(O)cc(O)cc3O[C@@](c3cc(OC)c(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/C27H32O14/c1-10(29)26(2)19-18-13(31)7-12(30)8-14(18)40-27(41-26,11-5-15(36-3)20(32)16(6-11)37-4)24(19)39-25-23(35)22(34)21(33)17(9-28)38-25/h5-8,17,19,21-25,28,30-35H,9H2,1-4H3/t17-,19+,21-,22+,23-,24-,25+,26?,27+/m1/s1
InChIKeyDHJQGIFMZKHMDS-GMNBUVNWSA-N
Species of MetaboliteComponentSourceComments
Ulmus parvifolia (ncbitaxon:63058)
seed (BTO:0001226) MetaboLights (MTBLS4572)
bark (BTO:0001301) MetaboLights (MTBLS4572)
ChEBI Ontology
Outgoing Relation(s)
5'-Methoxycastavinol (CHEBI:191480) is a catechin (CHEBI:23053)
IUPAC Name 
1-[(1S,9S,12R)-3,5-dihydroxy-9-(4-hydroxy-3,5-dimethoxyphenyl)-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
103884761ChemSpider