chempirical

Myricetin 3-O-galactoside

C21H20O13CAS 15648-86-9480.38 g/mol

Open in Covalent MOL file
OOOOHOHHOHOHOOHHOOHOOH
AcetalAlcoholEtherPhenol

Properties

Molecular formula
C21H20O13
Molar mass
480.38 g/mol
Exact mass
480.0904 Da
Melting point
196–198 °C
logP
-0.83Crippen estimate
Polar surface area
230.7 Ų
H-bond donors / acceptors
9 / 13
Rotatable bonds
4
Stereocentres
S, R, R, S, Rin SMILES atom order

Identifiers

CAS number
15648-86-9
SMILES
O=c1c(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12
InChIKey
FOHXFLPXBUAOJM-MGMURXEASA-N
InChI
InChI=1S/C21H20O13/c22-5-12-15(28)17(30)18(31)21(33-12)34-20-16(29)13-8(24)3-7(23)4-11(13)32-19(20)6-1-9(25)14(27)10(26)2-6/h1-4,12,15,17-18,21-28,30-31H,5H2/t12-,15+,17+,18-,21+/m1/s1

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Type any one amount. The others follow from the molar mass.

Names and synonyms

13 names · show all
  • 4H-1-Benzopyran-4-one, 3-(β-D-galactopyranosyloxy)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-
  • Flavone, 3,3′,4′,5,5′,7-hexahydroxy-, 3-β-D-galactopyranoside
  • Galactopyranoside, 5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-4H-1-benzopyran-3-yl, β-D-
  • 3-(β-D-Galactopyranosyloxy)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-1-benzopyran-4-one
  • Myricetin 3-β-D-galactoside
  • Myricetin 3-galactoside
  • Myricetin 3-O-β-D-galactoside
  • Myricetin 3-O-β-D-galactopyranoside
  • 3,3′,4′,5,5′,7-Hexahydroxyflavone 3-β-D-galactopyranoside
  • Myricetin 3-O-β-galactopyranoside
  • Myricetin 3-O-galactopyranoside
  • Gmelinoside I
  • Gmelinoside I (Limonium gmelinii)

Work with Myricetin 3-O-galactoside

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Isoquercetin482-35-982 % similar Hyperoside482-36-082 % similar Astragalin480-10-482 % similar Avicularin572-30-581 % similar Juglanin5041-67-880 % similar Quercetin 3-O-gentiobioside7431-83-675 % similar Kaempferol 3-O-gentiobioside22149-35-575 % similar Myricitrin17912-87-775 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Quercetagitrin548-75-4

Elsewhere

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