Summary

IMPPAT Phytochemical identifier: IMPHY007380

Phytochemical name: Delphinidin-3-o-arabinoside

Synonymous chemical names:
delphinidin-3-arabinoside

External chemical identifiers:
CID:91810628, ChEBI:169736, FDASRS:8KIE206XHA, MolPort-039-338-989

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Chemical structure information

SMILES:
Oc1cc(O)c2c(c1)[o+]c(c(c2)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O)c1cc(O)c(c(c1)O)O.[Cl-]

InChI:
InChI=1S/C20H18O11.ClH/c21-8-3-10(22)9-5-15(31-20-18(28)17(27)13(25)6-29-20)19(30-14(9)4-8)7-1-11(23)16(26)12(24)2-7;/h1-5,13,17-18,20,25,27-28H,6H2,(H4-,21,22,23,24,26);1H/t13-,17-,18+,20-;/m0./s1

InChIKey:
BQQCUFJAUJKCKH-GOWHUIJJSA-N

DeepSMILES:
OcccO)ccc6)[o+]ccc6)O[C@@H]OC[C@@H][C@@H][C@H]6O))O))O)))))))cccO)ccc6)O))O.[Cl-]

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

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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 Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Anthocyanidins

NP-Likeness score: 1.899

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Chemical structure download