Summary

IMPPAT Phytochemical identifier: IMPHY001028

Phytochemical name: Peonidin 3-gentiobioside

Synonymous chemical names:
peonidin 3-gentiobioside, peonidin-3-gentiobioside

External chemical identifiers:
CID:44256841

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Chemical structure information

SMILES:
OCC1O[C@@H](OCC2O[C@@H](Oc3cc4c(O)cc(cc4[o+]c3c3ccc(c(c3)OC)O)O)C(C([C@@H]2O)O)O)C(C([C@@H]1O)O)O

InChI:
InChI=1S/C28H32O16/c1-39-16-4-10(2-3-13(16)31)26-17(7-12-14(32)5-11(30)6-15(12)41-26)42-28-25(38)23(36)21(34)19(44-28)9-40-27-24(37)22(35)20(33)18(8-29)43-27/h2-7,18-25,27-29,33-38H,8-9H2,1H3,(H2-,30,31,32)/p+1/t18?,19?,20-,21-,22?,23?,24?,25?,27-,28-/m1/s1

InChIKey:
DKVCDKCLHKKBNC-OTRKKDMXSA-O

DeepSMILES:
OCCO[C@@H]OCCO[C@@H]OccccO)cccc6[o+]c%10cccccc6)OC)))O)))))))))O))))))))CC[C@@H]6O))O))O)))))))CC[C@@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(-c2[o+]c3ccccc3cc2OC2CCCC(COC3CCCCO3)O2)cc1

Scaffold Graph/Node level:
C1CCC(C2OC3CCCCC3CC2OC2CCCC(COC3CCCCO3)O2)CC1

Scaffold Graph level:
C1CCC(CCC2CCCC(CC3CC4CCCCC4CC3C3CCCCC3)C2)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: 1.748

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Chemical structure download