This is a beta version released only for testing and focus grouping.
If you are interested in our project, see the Contact Us page for the ways to reach out to us.

Pelargonidin-o-glucuronide

C22H21O11 461.108 g/mol
O O O H H O O + H O O H O H O H O O H O H O H O
Name Pelargonidin-o-glucuronide
Alternative name Pelargonidin 3-sambubioside
Formula C22H21O11
Formula Weight 461.11 g/mol
Molecular Weight 461.11 g/mol
Monoisotopic Mass 461.403000 g/mol
InChI Key HASVPNDDKSXPGU-WGNLCONDSA-O
IUPAC (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)chromenylium-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
InChI InChI=1S/C28H32O14/c1-11-21(34)22(35)19(9-29)40-27(11)42-26-24(37)23(36)20(10-30)41-28(26)39-18-8-15-16(33)6-14(32)7-17(15)38-25(18)12-2-4-13(31)5-3-12/h2-8,11,19-24,26-30,34-37H,9-10H2,1H3,(H2-,31,32,33)/p+1/t11-,19-,20-,21-,22-,23-,24+,26-,27+,28-/m1/s1
SMILES C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(C=C(O)C=C4O)[O+]=C3C3=CC=C(O)C=C3)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O
Food Berry, 
Food Source Blueberry,  Strawberry, 
Family Phenolic
Class Flavonoid
Subclass Group Coumarin derivative
Subclass Anthocyanin
Metabolite Anthocyanin metabolite
CASNO No CAS
HMDB HMDB0033679
PubChem 23724704
KEGG C16305
FooDB FDB011782
DrugBank DB01904
ChEBI 31967
BioCyc PELARGONIDIN-3-GLUCOSIDE-CMPD
METLIN 3462.0