Summary

IMPPAT Phytochemical identifier: IMPHY009814

Phytochemical name: Pelargonidin 5-glucoside

Synonymous chemical names:
pelargonidin-5-glucoside

External chemical identifiers:
CID:21603999

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2cc(O)cc3c2ccc([o+]3)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C21H20O9/c22-9-17-18(25)19(26)20(27)21(30-17)29-16-8-12(24)7-15-13(16)5-6-14(28-15)10-1-3-11(23)4-2-10/h1-8,17-22,25-27H,9H2,(H-,23,24)/p+1/t17-,18-,19+,20-,21-/m1/s1

InChIKey:
SRKBASTXQAAMHZ-YMQHIKHWSA-O

DeepSMILES:
OC[C@H]O[C@@H]OcccO)ccc6ccc[o+]6)cccccc6))O)))))))))))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CO, cO, cO[C@@H](C)OC, c[o+]c

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(-c2ccc3c(OC4CCCCO4)cccc3[o+]2)cc1

Scaffold Graph/Node level:
C1CCC(C2CCC3C(OC4CCCCO4)CCCC3O2)CC1

Scaffold Graph level:
C1CCC(CC2CCCC3CC(C4CCCCC4)CCC23)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: Flavonoid glycosides

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Anthocyanidins

NP-Likeness score: 1.987

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Chemical structure download