CHEBI:176845 - Cyanidin 3-diferuloyl sophoroside-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-diferuloyl sophoroside-5-glucoside
ChEBI ID CHEBI:176845
Stars This entity has been manually annotated by a third party.
Submitter Mark Williams
Supplier Information No supplier information found for this compound.
Download Molfile XML SDF
Formula C53H57O27
Net Charge +1
Average Mass 1126.011
Monoisotopic Mass 1125.30817
InChI InChI=1S/C53H56O27/c1-70-33-13-22(3-8-28(33)57)5-11-39(60)72-20-37-42(63)45(66)48(69)52(78-37)80-50-46(67)43(64)38(21-73-40(61)12-6-23-4-9-29(58)34(14-23)71-2)79-53(50)76-35-18-26-31(74-49(35)24-7-10-27(56)30(59)15-24)16-25(55)17-32(26)75-51-47(68)44(65)41(62)36(19-54)77-51/h3-18,36-38,41-48,50-54,62-69H,19-21H2,1-2H3,(H4-,55,56,57,58,59,60,61)/p+1
InChIKey QUHCTUWYNUUFRI-UHFFFAOYSA-O
SMILES COC1=C(C=CC(/C=C/C(OCC2C(C(C(C(O2)OC3=C([O+]=C4C=C(C=C(C4=C3)OC5C(C(C(C(O5)CO)O)O)O)O)C6=CC(O)=C(C=C6)O)OC7C(C(C(C(O7)COC(/C=C/C8=CC(OC)=C(C=C8)O)=O)O)O)O)O)O)=O)=C1)O
Metabolite of Species Details
Ipomoea batatas (NCBI:txid4120) Found in root (BTO:0001188). See: MetaboLights Study
ChEBI Ontology
Outgoing Cyanidin 3-diferuloyl sophoroside-5-glucoside (CHEBI:176845) is a anthocyanidin glycoside (CHEBI:71583)