CHEBI:178044 - Cyanidin 3-dicaffeoyl 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-dicaffeoyl sophoroside-5-glucoside
ChEBI ID CHEBI:178044
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C51H53O27
Net Charge +1
Average Mass 1097.957
Monoisotopic Mass 1097.27687
InChI InChI=1S/C51H52O27/c52-17-34-39(62)42(65)45(68)49(75-34)73-32-15-23(53)14-31-24(32)16-33(47(72-31)22-5-8-27(56)30(59)13-22)74-51-48(44(67)41(64)36(77-51)19-71-38(61)10-4-21-2-7-26(55)29(58)12-21)78-50-46(69)43(66)40(63)35(76-50)18-70-37(60)9-3-20-1-6-25(54)28(57)11-20/h1-16,34-36,39-46,48-52,62-69H,17-19H2,(H6-,53,54,55,56,57,58,59,60,61)/p+1/t34-,35-,36-,39-,40-,41-,42+,43+,44+,45-,46-,48-,49-,50+,51-/m1/s1
InChIKey QROHSXUMSFREKB-RPCOPJSUSA-O
SMILES O([C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1OC=2C=C3C(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO)=CC(O)=CC3=[O+]C2C5=CC(O)=C(O)C=C5)COC(=O)C=CC6=CC(O)=C(O)C=C6)[C@@H]7O[C@@H]([C@@H](O)[C@H](O)[C@H]7O)COC(=O)C=CC8=CC(O)=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-dicaffeoyl sophoroside-5-glucoside (CHEBI:178044) is a anthocyanidin glycoside (CHEBI:71583)
IUPAC Name
[(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxy-6-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
Manual Xref Database
30780099 ChemSpider
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