CHEBI:191557 - Cyanidin 3-(6''-(E)-p-coumarylsambubioside) 5-glucoside

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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 Cyanidin 3-(6''-(E)-p-coumarylsambubioside) 5-glucoside
ChEBI ID CHEBI:191557
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C41H45O22
Net Charge +1
Average Mass 889.788
Monoisotopic Mass 889.23970
InChI InChI=1S/C41H44O22/c42-13-27-31(50)33(52)36(55)40(61-27)59-25-11-19(44)10-24-20(25)12-26(37(58-24)17-4-7-21(45)22(46)9-17)60-41-38(63-39-35(54)30(49)23(47)14-57-39)34(53)32(51)28(62-41)15-56-29(48)8-3-16-1-5-18(43)6-2-16/h1-12,23,27-28,30-36,38-42,47,49-55H,13-15H2,(H3-,43,44,45,46,48)/p+1
InChIKey JSYDBTWJIIAZPU-UHFFFAOYSA-O
SMILES O(C1C(O)C(O)C(OC1OC=2C=C3C(OC4OC(C(O)C(O)C4O)CO)=CC(O)=CC3=[O+]C2C5=CC(O)=C(O)C=C5)COC(=O)/C=C/C6=CC=C(O)C=C6)C7OCC(O)C(O)C7O
Metabolite of Species Details
Solanum tuberosum (NCBI:txid4113) Found in leaf (BTO:0000713). See: MetaboLights Study
ChEBI Ontology
Outgoing Cyanidin 3-(6''-(E)-p-coumarylsambubioside) 5-glucoside (CHEBI:191557) is a flavonoid (CHEBI:47916)
Cyanidin 3-(6''-(E)-p-coumarylsambubioside) 5-glucoside (CHEBI:191557) is a glycoside (CHEBI:24400)
IUPAC Name
[6-[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxy-3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
Manual Xref Database
HMDB0041262 HMDB
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