CHEBI:169350 - Isovitexin 7-O-(6'''-caffeoyl)-beta-D-glucopyranoside

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ChEBI Name Isovitexin 7-O-(6'''-caffeoyl)-beta-D-glucopyranoside
ChEBI ID CHEBI:169350
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C36H36O18
Net Charge 0
Average Mass 756.666
Monoisotopic Mass 756.19016
InChI InChI=1S/C36H36O18/c37-12-23-28(43)31(46)33(48)35(52-23)27-22(11-21-26(30(27)45)19(41)10-20(51-21)15-3-5-16(38)6-4-15)53-36-34(49)32(47)29(44)24(54-36)13-50-25(42)8-2-14-1-7-17(39)18(40)9-14/h1-11,23-24,28-29,31-40,43-49H,12-13H2/b8-2+/t23?,24?,28-,29-,31+,32+,33?,34?,35+,36-/m1/s1
InChIKey DPXQMYRXAMWBGO-WTWZYNGQSA-N
SMILES O1[C@](C(O)[C@@H](O)[C@H](O)C1CO)(C2=C(O[C@@H]3OC([C@@H](O)[C@H](O)C3O)COC(=O)/C=C/C4=CC(O)=C(O)C=C4)C=C5OC(=CC(=O)C5=C2O)C6=CC=C(O)C=C6)[H]
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 Isovitexin 7-O-(6'''-caffeoyl)-beta-D-glucopyranoside (CHEBI:169350) is a flavonoids (CHEBI:72544)
Isovitexin 7-O-(6'''-caffeoyl)-beta-D-glucopyranoside (CHEBI:169350) is a glycoside (CHEBI:24400)
IUPAC Name
[(3S,4S,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-6-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-7-yl]oxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Manual Xrefs Databases
24843380 ChemSpider
LMPK12110326 LIPID MAPS
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