CHEBI:168577 - (2S)-5,7,3',4'-Tetrahydroxyflavanone 3'-(6-p-coumaroylglucoside)

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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 (2S)-5,7,3',4'-Tetrahydroxyflavanone 3'-(6-p-coumaroylglucoside)
ChEBI ID CHEBI:168577
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C30H28O13
Net Charge 0
Average Mass 596.541
Monoisotopic Mass 596.15299
InChI InChI=1S/C30H28O13/c31-16-5-1-14(2-6-16)3-8-25(36)40-13-24-27(37)28(38)29(39)30(43-24)42-22-9-15(4-7-18(22)33)21-12-20(35)26-19(34)10-17(32)11-23(26)41-21/h1-11,21,24,27-34,37-39H,12-13H2/b8-3+/t21-,24?,27+,28-,29?,30+/m0/s1
InChIKey BPWQQRVJKWQVQP-WXWPVEPQSA-N
SMILES O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C=C([C@H]3OC=4C(C(=O)C3)=C(O)C=C(O)C4)C=CC2O)COC(=O)/C=C/C5=CC=C(O)C=C5
Metabolite of Species Details
Malus domestica (NCBI:txid3750) Found in exocarp (BTO:0000733). of strain Malus x domestica Borkh. cv. Ruixue See: MetaboLights Study
ChEBI Ontology
Outgoing (2S)-5,7,3',4'-Tetrahydroxyflavanone 3'-(6-p-coumaroylglucoside) (CHEBI:168577) is a flavonoid (CHEBI:47916)
(2S)-5,7,3',4'-Tetrahydroxyflavanone 3'-(6-p-coumaroylglucoside) (CHEBI:168577) is a glycoside (CHEBI:24400)
IUPAC Name
[(3S,4S,6S)-6-[5-[(2S)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
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24846451 ChemSpider
LMPK12140376 LIPID MAPS
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