CHEBI:168119 - Acacetin 7-(4'''-acetylrutinoside)

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
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 Acacetin 7-(4'''-acetylrutinoside)
ChEBI ID CHEBI:168119
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C30H34O15
Net Charge 0
Average Mass 634.587
Monoisotopic Mass 634.18977
InChI InChI=1S/C30H34O15/c1-12-28(42-13(2)31)25(36)27(38)29(41-12)40-11-21-23(34)24(35)26(37)30(45-21)43-16-8-17(32)22-18(33)10-19(44-20(22)9-16)14-4-6-15(39-3)7-5-14/h4-10,12,21,23-30,32,34-38H,11H2,1-3H3/t12?,21?,23-,24+,25-,26?,27?,28+,29-,30-/m1/s1
InChIKey QZOBONFUOPKXNI-XBBPDVRASA-N
SMILES O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C=C3OC(=CC(=O)C3=C(O)C2)C4=CC=C(OC)C=C4)CO[C@@H]5OC([C@H](OC(=O)C)[C@H](O)C5O)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 Acacetin 7-(4'''-acetylrutinoside) (CHEBI:168119) is a flavonoids (CHEBI:72544)
Acacetin 7-(4'''-acetylrutinoside) (CHEBI:168119) is a glycoside (CHEBI:24400)
IUPAC Name
[(3R,4R,6R)-4,5-dihydroxy-2-methyl-6-[[(3S,4S,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]oxan-3-yl] acetate
Manual Xrefs Databases
24843492 ChemSpider
LMPK12110453 LIPID MAPS
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