chempirical

Miquelianin

C21H18O13CAS 22688-79-5478.36 g/mol

Open in Covalent MOL file
OOHOOHOOHOOHOHOHOOHOH
AcetalAlcoholCarboxylic acidEtherPhenol

Properties

Molecular formula
C21H18O13
Molar mass
478.36 g/mol
Exact mass
478.0747 Da
Melting point
190–192 °C
logP
-0.45Crippen estimate
Polar surface area
227.6 Ų
H-bond donors / acceptors
8 / 12
Rotatable bonds
4
Stereocentres
S, S, R, S, Sin SMILES atom order

Identifiers

CAS number
22688-79-5
SMILES
O=C(O)[C@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey
DUBCCGAQYVUYEU-ZUGPOPFOSA-N
InChI
InChI=1S/C21H18O13/c22-7-4-10(25)12-11(5-7)32-17(6-1-2-8(23)9(24)3-6)18(13(12)26)33-21-16(29)14(27)15(28)19(34-21)20(30)31/h1-5,14-16,19,21-25,27-29H,(H,30,31)/t14-,15-,16+,19-,21+/m0/s1

Weigh it out

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

Names and synonyms

16 names · show all
  • β-D-Glucopyranosiduronic acid, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-1-benzopyran-3-yl
  • Glucopyranosiduronic acid, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-1-benzopyran-3-yl, β-D-
  • 2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-1-benzopyran-3-yl β-D-glucopyranosiduronic acid
  • Quercetin 3-glucuronide
  • Querciturone
  • Quercetin 3-β-glucuronide
  • Quercetin 3-β-D-glucuronide
  • Quercetin 3-O-β-D-glucuronopyranoside
  • Quercetin 3-O-β-D-glucuronide
  • Quercituron
  • Quercetin 3-O-glucuronide
  • Quercetin-3-O-β-glucuronide
  • Mikwelianin
  • Quercetin 3-β-D-glucuronopyranoside
  • Quercetin 3-O-β-D-glucopyranosiduronic acid
  • Q3GA

Work with Miquelianin

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

Kaempferol 3-O-glucuronide22688-78-487 % similar Quercitrin522-12-374 % similar Isoquercetin482-35-972 % similar Hyperoside482-36-072 % similar Avicularin572-30-570 % similar Isoquercitrin21637-25-267 % similar Guaijaverin22255-13-666 % similar Reynoutrin549-32-666 % similar

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

Elsewhere

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