Summary

IMPPAT Phytochemical identifier: IMPHY001032

Phytochemical name: Petunidin 3-gentiobioside

Synonymous chemical names:
petunidin-3-gentiobioside

External chemical identifiers:
CID:44256956

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Chemical structure information

SMILES:
OCC1O[C@@H](OCC2O[C@@H](Oc3cc4c(O)cc(cc4[o+]c3c3cc(O)c(c(c3)OC)O)O)C(C([C@H]2O)O)O)C(C([C@@H]1O)O)O

InChI:
InChI=1S/C28H32O17/c1-40-15-3-9(2-13(32)19(15)33)26-16(6-11-12(31)4-10(30)5-14(11)42-26)43-28-25(39)23(37)21(35)18(45-28)8-41-27-24(38)22(36)20(34)17(7-29)44-27/h2-6,17-18,20-25,27-29,34-39H,7-8H2,1H3,(H3-,30,31,32,33)/p+1/t17?,18?,20-,21+,22?,23?,24?,25?,27-,28-/m1/s1

InChIKey:
DBJVUXSMCARDEQ-RVYBPKRDSA-O

DeepSMILES:
OCCO[C@@H]OCCO[C@@H]OccccO)cccc6[o+]c%10cccO)ccc6)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: 1.826

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Chemical structure download