Summary

IMPPAT Phytochemical identifier: IMPHY001031

Phytochemical name: Delphinidin 3-gentiobioside

Synonymous chemical names:
delphinidin-3-gentiobioside

External chemical identifiers:
CID:44256919

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Chemical structure information

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

InChI:
InChI=1S/C27H30O17/c28-6-16-19(34)21(36)23(38)26(43-16)40-7-17-20(35)22(37)24(39)27(44-17)42-15-5-10-11(30)3-9(29)4-14(10)41-25(15)8-1-12(31)18(33)13(32)2-8/h1-5,16-17,19-24,26-28,34-39H,6-7H2,(H4-,29,30,31,32,33)/p+1/t16?,17?,19-,20-,21+,22+,23?,24?,26-,27-/m1/s1

InChIKey:
WIIMVXRNTVGXEQ-KTHVRTEASA-O

DeepSMILES:
OCCO[C@@H]OCCO[C@@H]OccccO)cccc6[o+]c%10cccO)ccc6)O))O)))))))))O))))))))C[C@H][C@@H]6O))O))O)))))))C[C@H][C@@H]6O))O))O

Functional groups:
CO, CO[C@H](C)OC, cO, 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: 1.807

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Chemical structure download