Summary

IMPPAT Phytochemical identifier: IMPHY002910

Phytochemical name: delphinidin 3-O-beta-D-glucoside-5-O-beta-D-glucoside betaine

Synonymous chemical names:
delphinidin 3,5-diglucoside, delphinidin-3,5-diglucoside, delphinidin-3-5,diglucoside

External chemical identifiers:
CID:25201902

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2cc(=O)cc3-c2cc(O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)c(o3)c2cc(O)c(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O

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

InChIKey:
ZQMDJECDLYTUCE-LCENJUANSA-N

DeepSMILES:
OC[C@H]O[C@@H]Occc=O)cc-c6ccO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))co6)cccO)ccc6)O))O)))))))))))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CO, c=O, cO, cO[C@@H](C)OC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc2oc(-c3ccccc3)c(OC3CCCCO3)cc-2c(OC2CCCCO2)c1

Scaffold Graph/Node level:
OC1CC(OC2CCCCO2)C2CC(OC3CCCCO3)C(C3CCCCC3)OC2C1

Scaffold Graph level:
CC1CC(CC2CCCCC2)C2CC(CC3CCCCC3)C(C3CCCCC3)CC2C1

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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: 1.336

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Chemical structure download