CHEBI:178043 - Cyanidin 3-caffeoyl-p-hydroxybenzoyl 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-caffeoyl-p-hydroxybenzoyl sophoroside-5-glucoside
ChEBI ID CHEBI:178043
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C49H51O26
Net Charge +1
Average Mass 1055.920
Monoisotopic Mass 1055.26631
InChI InChI=1S/C49H50O26/c50-16-32-36(58)39(61)42(64)47(72-32)70-30-14-23(52)13-29-24(30)15-31(44(69-29)21-5-9-26(54)28(56)12-21)71-49-45(41(63)38(60)33(74-49)17-67-35(57)10-2-19-1-8-25(53)27(55)11-19)75-48-43(65)40(62)37(59)34(73-48)18-68-46(66)20-3-6-22(51)7-4-20/h1-15,32-34,36-43,45,47-50,58-65H,16-18H2,(H5-,51,52,53,54,55,56,57,66)/p+1
InChIKey GLMCQQPCNPVXHL-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(O)=C(O)C=C6)C7OC(C(O)C(O)C7O)COC(=O)C8=CC=C(O)C=C8
Metabolite of Species Details
Ipomoea batatas (NCBI:txid4120) Found in Root (BTO:0001188). See: MetaboLights Study
ChEBI Ontology
Outgoing Cyanidin 3-caffeoyl-p-hydroxybenzoyl sophoroside-5-glucoside (CHEBI:178043) is a anthocyanidin glycoside (CHEBI:71583)
IUPAC Name
[6-[2-[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxy-6-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxybenzoate
Manual Xref Database
HMDB0035459 HMDB
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