chempirical

Myricitrin

C21H20O12CAS 17912-87-7464.38 g/mol

Open in Covalent MOL file
OOOHHOHOOOHHOOHOHOHO
AcetalAlcoholEtherPhenol

Properties

Molecular formula
C21H20O12
Molar mass
464.38 g/mol
Exact mass
464.0955 Da
Melting point
197–199 °C
logP
0.19Crippen estimate
Polar surface area
210.5 Ų
H-bond donors / acceptors
8 / 12
Rotatable bonds
3
Stereocentres
S, S, R, R, Rin SMILES atom order

Identifiers

CAS number
17912-87-7
SMILES
C[C@@H]1O[C@@H](Oc2c(-c3cc(O)c(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O
InChIKey
DCYOADKBABEMIQ-OWMUPTOHSA-N
InChI
InChI=1S/C21H20O12/c1-6-14(26)17(29)18(30)21(31-6)33-20-16(28)13-9(23)4-8(22)5-12(13)32-19(20)7-2-10(24)15(27)11(25)3-7/h2-6,14,17-18,21-27,29-30H,1H3/t6-,14-,17+,18+,21-/m0/s1

Weigh it out

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

Names and synonyms

16 names · show all
  • 4H-1-Benzopyran-4-one, 3-[(6-deoxy-α-L-mannopyranosyl)oxy]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-
  • 3-[(6-Deoxy-α-L-mannopyranosyl)oxy]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-1-benzopyran-4-one
  • Myricetin 3-rhamnoside
  • Myricitroside
  • Myricetin 3-O-α-L-rhamnoside
  • Myricitrine
  • 3,3′,4′,5,5′,7-Hexahydroxyflavone, 3-rhamnoside
  • Myricetin 3-O-α-L-rhamnopyranoside
  • Myricetin 3-O-rhamnoside
  • Myricetin 3-O-α-rhamnopyranoside
  • NSC 19803
  • Myricetin-3-O-α-rhamnoside
  • Myricetin 3-O-α-L-rhamnpyronoside
  • Myricetin 3-O-rhamnopyranoside
  • 3-O-Rhamnosylmyricetin
  • Myricetin-3-O-β-rhamnopyranoside

Work with Myricitrin

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

Quercitrin522-12-382 % similar Afzelin482-39-381 % similar Myricetin 3-O-galactoside15648-86-975 % similar Kaempferitrin482-38-270 % similar Rutin153-18-470 % similar Kaempferol 3-O-rutinoside17650-84-970 % similar Narcissin604-80-864 % similar Alcesefoliside124151-38-863 % similar

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

Same formula

Isoquercitrin21637-25-2 Isoquercetin482-35-9 Hyperoside482-36-0 Quercetin 7-O-glucoside491-50-9

Elsewhere

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