Summary

IMPPAT Phytochemical identifier: IMPHY001030

Phytochemical name: Delphinidin 3,7-diglucoside

Synonymous chemical names:
delphinidin-diglucoside

External chemical identifiers:
CID:44256889

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Chemical structure information

SMILES:
OCC1O[C@@H](Oc2cc(O)c3c(c2)[o+]c(c(c3)O[C@@H]2OC(CO)[C@H](C(C2O)O)O)c2cc(O)c(c(c2)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)40-9-3-11(30)10-5-15(42-27-24(39)22(37)20(35)17(7-29)44-27)25(41-14(10)4-9)8-1-12(31)18(33)13(32)2-8/h1-5,16-17,19-24,26-29,34-39H,6-7H2,(H3-,30,31,32,33)/p+1/t16?,17?,19-,20-,21+,22?,23?,24?,26-,27-/m1/s1

InChIKey:
JVROXMCODLRLLV-XDBCTHHXSA-O

DeepSMILES:
OCCO[C@@H]OcccO)ccc6)[o+]ccc6)O[C@@H]OCCO))[C@H]CC6O))O))O)))))))cccO)ccc6)O))O)))))))))))))C[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(-c2[o+]c3cc(OC4CCCCO4)ccc3cc2OC2CCCCO2)cc1

Scaffold Graph/Node level:
C1CCC(C2OC3CC(OC4CCCCO4)CCC3CC2OC2CCCCO2)CC1

Scaffold Graph level:
C1CCC(CC2CCC3CC(CC4CCCCC4)C(C4CCCCC4)CC3C2)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: 1.541

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Chemical structure download