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Pelargonidin-3-o-rutinoside

C27H30O14 578.5 g/mol
H O O O H O O H O + O H O H H O H O
Name Pelargonidin-3-o-rutinoside
Alternative name pelargonidin 3-O-rutinoside betaine
Formula C27H30O14
Formula Weight 578.50 g/mol
Molecular Weight 578.50 g/mol
Monoisotopic Mass 578.164000 g/mol
InChI Key QCORKUZRFLLFCU-ASZXTAQUSA-N
IUPAC 5-hydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-7-one
InChI InChI=1S/C21H20O10/c22-8-16-17(26)18(27)19(28)21(31-16)30-15-7-12-13(25)5-11(24)6-14(12)29-20(15)9-1-3-10(23)4-2-9/h1-7,16-19,21-22,26-28H,8H2,(H2-,23,24,25)/p+1/t16-,17-,18+,19-,21-/m1/s1
SMILES OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
Food Berry, 
Food Source Raspberry, 
Family Phenolic
Class Flavonoid
Subclass Group Coumarin derivative
Subclass Anthocyanin
Metabolite Anthocyanin metabolite
CASNO No CAS
HMDB HMDB0240551
PubChem 443918
KEGG C12137
FooDB FDB012426
DrugBank DB01904
ChEBI 31967
BioCyc PELARGONIDIN-3-GLUCOSIDE-CMPD
METLIN 3462.0