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CHEBI:169588 - Cyanidin 3-(2G-glucosylrutinoside)

Default Structure
ChEBI IDCHEBI:169588
ChEBI NameCyanidin 3-(2G-glucosylrutinoside)
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC33H41O20
Net Charge+1
Average Mass757.671
Monoisotopic Mass757.21857
SMILESCC1OC(OCC2OC(Oc3cc4c(O)cc(O)cc4[o+]c3-c3ccc(O)c(O)c3)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O
InChIInChI=1S/C33H40O20/c1-10-21(39)24(42)27(45)31(48-10)47-9-20-23(41)26(44)30(53-32-28(46)25(43)22(40)19(8-34)51-32)33(52-20)50-18-7-13-15(37)5-12(35)6-17(13)49-29(18)11-2-3-14(36)16(38)4-11/h2-7,10,19-28,30-34,39-46H,8-9H2,1H3,(H3-,35,36,37,38)/p+1
InChIKeyMSUVUDCULKNUJL-UHFFFAOYSA-O
Species of MetaboliteComponentSourceComments
Malus domestica (ncbitaxon:3750) exocarp (BTO:0000733) MetaboLights (MTBLS2384) Strain: Malus x domestica Borkh. cv. Ruixue
ChEBI Ontology
Outgoing Relation(s)
Cyanidin 3-(2G-glucosylrutinoside) (CHEBI:169588) is a anthocyanidin glycoside (CHEBI:71583)
IUPAC Name 
2-[[6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol
Manual XrefsDatabases
HMDB0037988HMDB