CHEBI:169545 - Scutellarein 7-glucuronide-6-ferulate

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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 Scutellarein 7-glucuronide-6-ferulate
ChEBI ID CHEBI:169545
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C31H26O15
Net Charge 0
Average Mass 638.534
Monoisotopic Mass 638.12717
InChI InChI=1S/C31H26O15/c1-42-19-10-13(2-8-16(19)33)3-9-22(35)45-28-21(44-31-27(39)25(37)26(38)29(46-31)30(40)41)12-20-23(24(28)36)17(34)11-18(43-20)14-4-6-15(32)7-5-14/h2-12,25-27,29,31-33,36-39H,1H3,(H,40,41)/b9-3+/t25-,26-,27?,29?,31+/m0/s1
InChIKey XXRCMNSCVDUMPU-KMOGSMKMSA-N
SMILES O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=C(OC(=O)/C=C/C3=CC(OC)=C(O)C=C3)C(O)=C4C(OC(=CC4=O)C5=CC=C(O)C=C5)=C2)C(O)=O
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 Scutellarein 7-glucuronide-6-ferulate (CHEBI:169545) is a flavonoids (CHEBI:72544)
Scutellarein 7-glucuronide-6-ferulate (CHEBI:169545) is a glucosiduronic acid (CHEBI:24302)
IUPAC Name
(3S,4S,6S)-3,4,5-trihydroxy-6-[5-hydroxy-6-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid
Manual Xrefs Databases
24844040 ChemSpider
LMPK12111104 LIPID MAPS
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