CHEBI:169275 - Scutellarein 6,4'-dimethyl ether 7-(2'''-acetylrutinoside)

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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 6,4'-dimethyl ether 7-(2'''-acetylrutinoside)
ChEBI ID CHEBI:169275
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C31H36O16
Net Charge 0
Average Mass 664.613
Monoisotopic Mass 664.20034
InChI InChI=1S/C31H36O16/c1-12-22(34)26(38)29(44-13(2)32)31(43-12)42-11-20-23(35)25(37)27(39)30(47-20)46-19-10-18-21(24(36)28(19)41-4)16(33)9-17(45-18)14-5-7-15(40-3)8-6-14/h5-10,12,20,22-23,25-27,29-31,34-39H,11H2,1-4H3/t12-,20?,22-,23+,25-,26?,27?,29?,30+,31+/m0/s1
InChIKey MGBQEYYOKCRLKS-OBEGZJHLSA-N
SMILES O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=C(OC)C(O)=C3C(OC(=CC3=O)C4=CC=C(OC)C=C4)=C2)CO[C@@H]5O[C@H]([C@H](O)C(O)C5OC(=O)C)C
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 6,4'-dimethyl ether 7-(2'''-acetylrutinoside) (CHEBI:169275) is a flavonoids (CHEBI:72544)
Scutellarein 6,4'-dimethyl ether 7-(2'''-acetylrutinoside) (CHEBI:169275) is a glycoside (CHEBI:24400)
IUPAC Name
[(2R,5R,6S)-4,5-dihydroxy-6-methyl-2-[[(3S,4S,6S)-3,4,5-trihydroxy-6-[5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]oxan-3-yl] acetate
Manual Xrefs Databases
24844073 ChemSpider
LMPK12111138 LIPID MAPS
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