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CHEBI:191499 - Cyanidin 3-gentiobioside

Default Structure
ChEBI IDCHEBI:191499
ChEBI NameCyanidin 3-gentiobioside
Stars
Last Modified20 May 2022
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H31O16
Net Charge+1
Average Mass611.529
Monoisotopic Mass611.16066
SMILESOC[C@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c(O)cc(O)cc4[o+]c3-c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C27H30O16/c28-7-17-19(33)21(35)23(37)26(42-17)39-8-18-20(34)22(36)24(38)27(43-18)41-16-6-11-13(31)4-10(29)5-15(11)40-25(16)9-1-2-12(30)14(32)3-9/h1-6,17-24,26-28,33-38H,7-8H2,(H3-,29,30,31,32)/p+1/t17-,18-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1
InChIKeySOSQBIZNYUDNPG-ZOTFFYTFSA-O
Species of MetaboliteComponentSourceComments
Ulmus parvifolia (ncbitaxon:63058)
seed (BTO:0001226) MetaboLights (MTBLS4572)
bark (BTO:0001301) MetaboLights (MTBLS4572)
ChEBI Ontology
Outgoing Relation(s)
Cyanidin 3-gentiobioside (CHEBI:191499) is a anthocyanidin glycoside (CHEBI:71583)
IUPAC Name 
(2R,5S)-2-[[(3R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Manual XrefsDatabases
HMDB0041637HMDB
LMPK12010117LIPID MAPS