Summary
SMILES: OC[C@H]1O[C@@H](Oc2cc(O)cc3c2cc(O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)c([o+]3)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O.[Cl-]InChI: InChI=1S/C27H30O15.ClH/c28-8-17-19(32)21(34)23(36)26(41-17)39-15-6-12(31)5-14-13(15)7-16(25(38-14)10-1-3-11(30)4-2-10)40-27-24(37)22(35)20(33)18(9-29)42-27;/h1-7,17-24,26-29,32-37H,8-9H2,(H-,30,31);1H/t17-,18-,19-,20-,21+,22+,23-,24-,26-,27-;/m1./s1InChIKey: DIRROHKULXIUCB-DHJOXOLYSA-N
DeepSMILES: OC[C@H]O[C@@H]OcccO)ccc6ccO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))c[o+]6)cccccc6))O)))))))))))))))[C@@H][C@H][C@@H]6O))O))O.[Cl-]
Scaffold Graph/Node/Bond level: c1ccc(-c2[o+]c3cccc(OC4CCCCO4)c3cc2OC2CCCCO2)cc1
Scaffold Graph/Node level: C1CCC(C2OC3CCCC(OC4CCCCO4)C3CC2OC2CCCCO2)CC1
Scaffold Graph level: C1CCC(CC2CCCC3CC(C4CCCCC4)C(CC4CCCCC4)CC23)CC1
Functional groups: CO; [Cl-]; cO; cO[C@@H](C)OC; c[o+]c
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Phenylpropanoids and polyketidesClassyFire Class: Flavonoids
ClassyFire Subclass: Flavonoid glycosides
NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids
NP Classifier Superclass: Flavonoids
NP Classifier Class: Anthocyanidins
Synonymous chemical names:pelargonidin 3,5-diglucoside, pelargonidin-3,5-diglucoside, pelargonin chloride
External chemical identifiers:CID:167642; FDASRS:4OJV6238UJ; SureChEMBL:SCHEMBL350109; MolPort-003-932-237
Chemical structure download