CHEBI:180875 - Cyanidin 3-O-[b-D-Xylopyranosyl-(1->2)-[(4-hydroxybenzoyl)-(->6)-b-D-glucopyranosyl-(1->6)]-b-D-galactopyranoside]

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ChEBI Name Cyanidin 3-O-[b-D-Xylopyranosyl-(1->2)-[(4-hydroxybenzoyl)-(->6)-b-D-glucopyranosyl-(1->6)]-b-D-galactopyranoside]
ChEBI ID CHEBI:180875
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C39H43O22
Net Charge +1
Average Mass 863.750
Monoisotopic Mass 863.22405
InChI InChI=1S/C39H42O22/c40-16-4-1-14(2-5-16)36(53)54-12-25-28(47)30(49)33(52)37(59-25)56-13-26-29(48)31(50)35(61-38-32(51)27(46)22(45)11-55-38)39(60-26)58-24-10-18-20(43)8-17(41)9-23(18)57-34(24)15-3-6-19(42)21(44)7-15/h1-10,22,25-33,35,37-39,45-52H,11-13H2,(H4-,40,41,42,43,44,53)/p+1
InChIKey NKWMVPVTAGESHZ-UHFFFAOYSA-O
SMILES O1C(C(O)C(O)C(OC2OCC(O)C(O)C2O)C1OC=3C(=[O+]C=4C(C3)=C(O)C=C(O)C4)C5=CC(O)=C(O)C=C5)COC6OC(C(O)C(O)C6O)COC(=O)C7=CC=C(O)C=C7
Metabolite of Species Details
Homo sapiens (NCBI:txid9606) Found in blood serum (BTO:0000133). See: MetaboLights Study
ChEBI Ontology
Outgoing Cyanidin 3-O-[b-D-Xylopyranosyl-(1->2)-[(4-hydroxybenzoyl)-(->6)-b-D-glucopyranosyl-(1->6)]-b-D-galactopyranoside] (CHEBI:180875) is a flavonoids (CHEBI:72544)
Cyanidin 3-O-[b-D-Xylopyranosyl-(1->2)-[(4-hydroxybenzoyl)-(->6)-b-D-glucopyranosyl-(1->6)]-b-D-galactopyranoside] (CHEBI:180875) is a glycoside (CHEBI:24400)
IUPAC Name
[6-[[6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxybenzoate
Manual Xref Database
HMDB0041160 HMDB
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