Summary

IMPPAT Phytochemical identifier: IMPHY013195

Phytochemical name: Peonidin 3-monoglucoside

Synonymous chemical names:
peonidin-3-monoglucoside

External chemical identifiers:
CID:14311152, FDASRS:3419IIT8I0, MolPort-003-932-461

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2cc3c(O)cc(cc3[o+]c2c2ccc(c(c2)OC)O)O)[C@@H]([C@H]([C@@H]1O)O)O.[Cl-]

InChI:
InChI=1S/C22H22O11.ClH/c1-30-15-4-9(2-3-12(15)25)21-16(7-11-13(26)5-10(24)6-14(11)31-21)32-22-20(29)19(28)18(27)17(8-23)33-22;/h2-7,17-20,22-23,27-29H,8H2,1H3,(H2-,24,25,26);1H/t17-,18-,19+,20-,22-;/m1./s1

InChIKey:
VDTNZDSOEFSAIZ-VXZFYHBOSA-N

DeepSMILES:
OC[C@H]O[C@@H]OccccO)cccc6[o+]c%10cccccc6)OC)))O)))))))))O))))))))[C@@H][C@H][C@@H]6O))O))O.[Cl-]

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(-c2[o+]c3ccccc3cc2OC2CCCCO2)cc1

Scaffold Graph/Node level:
C1CCC(C2OC3CCCCC3CC2OC2CCCCO2)CC1

Scaffold Graph level:
C1CCC(CC2CC3CCCCC3CC2C2CCCCC2)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: 1.945

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Chemical structure download