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CHEBI:178035 - Cyanidin-3-sophoroside-5-glucoside

Default Structure
ChEBI IDCHEBI:178035
ChEBI NameCyanidin-3-sophoroside-5-glucoside
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC33H41O21
Net Charge+1
Average Mass773.670
Monoisotopic Mass773.21348
SMILESOC[C@H]1O[C@@H](Oc2cc(O)cc3[o+]c(-c4ccc(O)c(O)c4)c(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc23)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C33H40O21/c34-7-18-21(40)24(43)27(46)31(51-18)49-16-5-11(37)4-15-12(16)6-17(29(48-15)10-1-2-13(38)14(39)3-10)50-33-30(26(45)23(42)20(9-36)53-33)54-32-28(47)25(44)22(41)19(8-35)52-32/h1-6,18-28,30-36,40-47H,7-9H2,(H2-,37,38,39)/p+1/t18-,19-,20-,21-,22-,23-,24+,25+,26+,27-,28-,30-,31-,32+,33+/m1/s1
InChIKeyLOXRHOFBKUTJEZ-QSJHZMFDSA-O
Species of MetaboliteComponentSourceComments
Ipomoea batatas (ncbitaxon:4120) Root (BTO:0001188) MetaboLights (MTBLS2956)
ChEBI Ontology
Outgoing Relation(s)
Cyanidin-3-sophoroside-5-glucoside (CHEBI:178035) is a anthocyanidin glycoside (CHEBI:71583)
IUPAC Name 
(2S,3R,5S)-2-[(2S,5S)-2-[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Manual XrefsDatabases
24842174ChemSpider
LMPK12010127LIPID MAPS