Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID009445

Phytochemical name: Delphinidin 3-glucoside

Synonymous chemical names:
myrtillin-a, delphinidin-3-monoglucoside, 3-glucoside of delphinudin, Delphinidin-3-O-glucoside, delphinidin-3-o-glucoside

External chemical identifiers:
CID:CID_443650, ChEMBL:CHEMBL518846, ChEBI:CHEBI:31463, ZINC:ZINC000004102354, FDASRS:8XEQ4P5O4Z, SureChEMBL:SCHEMBL675416

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2cc3c(O)cc(cc3[o+]c2c2cc(O)c(c(c2)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C21H20O12/c22-6-15-17(28)18(29)19(30)21(33-15)32-14-5-9-10(24)3-8(23)4-13(9)31-20(14)7-1-11(25)16(27)12(26)2-7/h1-5,15,17-19,21-22,28-30H,6H2,(H4-,23,24,25,26,27)/p+1/t15-,17-,18+,19-,21-/m1/s1

InChIKey:
XENHPQQLDPAYIJ-PEVLUNPASA-O

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

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

Link to spectral information:
MSBNK-RIKEN-PR100454, MSBNK-RIKEN-PR100912

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(-c2[o+]c3ccccc3cc2OC2CCCCO2)cc1

Scaffold Graph/Node level:
C1CCC(C2OC3CCCCC3CC2OC2CCCCO2)CC1

Scaffold Graph level:
C1CCC(CC2CC3CCCCC3CC2C2CCCCC2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: Flavonoid glycosides

NP-Likeness score: 2.083

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Chemical structure download