Summary
IMPPAT Phytochemical identifier: IMPHY012214
Phytochemical name: Malvidin chloride
Synonymous chemical names:malvidin chloride
External chemical identifiers:CID:69512, ChEMBL:CHEMBL592005, FDASRS:GL5KGZ4D8U, SureChEMBL:SCHEMBL308690, MolPort-003-938-578
Chemical structure information
SMILES:
COc1cc(cc(c1O)OC)c1[o+]c2cc(O)cc(c2cc1O)O.[Cl-]InChI:
InChI=1S/C17H14O7.ClH/c1-22-14-3-8(4-15(23-2)16(14)21)17-12(20)7-10-11(19)5-9(18)6-13(10)24-17;/h3-7H,1-2H3,(H3-,18,19,20,21);1HInChIKey:
KQIKOUUKQBTQBE-UHFFFAOYSA-NDeepSMILES:
COcccccc6O))OC))))c[o+]cccO)ccc6cc%10O))))O.[Cl-]Functional groups:
[Cl-], cO, cOC, c[o+]c
Molecular scaffolds
Scaffold Graph/Node/Bond level:
c1ccc(-c2ccc3ccccc3[o+]2)cc1Scaffold Graph/Node level:
C1CCC(C2CCC3CCCCC3O2)CC1Scaffold Graph level:
C1CCC(C2CCC3CCCCC3C2)CC1
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: Phenylpropanoids and polyketidesClassyFire Class: Flavonoids
ClassyFire Subclass: O-methylated flavonoids
NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids
NP Classifier Superclass: Flavonoids
NP Classifier Class: Anthocyanidins
NP-Likeness score: 1.405
Chemical structure download
