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CHEBI:180781 - Pelargonidin 3-(2glu glucosylrutinoside)

Default Structure
ChEBI IDCHEBI:180781
ChEBI NamePelargonidin 3-(2glu glucosylrutinoside)
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC33H41O19
Net Charge+1
Average Mass741.672
Monoisotopic Mass741.22366
SMILESC[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c(O)cc(O)cc4[o+]c3-c3ccc(O)cc3)[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C33H40O19/c1-11-21(38)24(41)27(44)31(47-11)46-10-20-23(40)26(43)30(52-32-28(45)25(42)22(39)19(9-34)50-32)33(51-20)49-18-8-15-16(37)6-14(36)7-17(15)48-29(18)12-2-4-13(35)5-3-12/h2-8,11,19-28,30-34,38-45H,9-10H2,1H3,(H2-,35,36,37)/p+1/t11-,19?,20+,21-,22+,23+,24+,25-,26-,27+,28+,30+,31+,32-,33+/m0/s1
InChIKeyYGSWCXGIDLPEGH-HVZHPKBVSA-O
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) blood serum (BTO:0000133) Article
ChEBI Ontology
Outgoing Relation(s)
Pelargonidin 3-(2glu glucosylrutinoside) (CHEBI:180781) is a anthocyanidin glycoside (CHEBI:71583)
IUPAC Name 
(2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)chromenylium-3-yl]oxy-3,4-dihydroxy-5-[(2S,3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol
Manual XrefsDatabases
35031951ChemSpider
HMDB0033689HMDB