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myricetin 3-O-beta-L-galactopyranoside

PubChem CID: 72551438

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Compound Synonyms myricetin 3-O-beta-L-galactopyranoside, CHEBI:75817, 5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-4H-chromen-3-yl beta-L-galactopyranoside, 5,7-dihydroxy-3-((2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one, 5,7-dihydroxy-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one, Myricetin, 3-Galactopyranoside, Q27145566
Topological Polar Surface Area 227.0
Hydrogen Bond Donor Count 9.0
Heavy Atom Count 34.0
Isotope Atom Count 0.0
Molecular Complexity 777.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 5.0
Iupac Name 5,7-dihydroxy-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
Prediction Hob 0.0
Xlogp 0.0
Molecular Formula C21H20O13
Prediction Swissadme 0.0
Inchi Key FOHXFLPXBUAOJM-JUHDPVRTSA-N
Fcsp3 0.2857142857142857
Logs -3.565
Rotatable Bond Count 4.0
Logd -0.181
Compound Name myricetin 3-O-beta-L-galactopyranoside
Prediction Hob Swissadme 0.0
Exact Mass 480.09
Formal Charge 0.0
Monoisotopic Mass 480.09
Hydrogen Bond Acceptor Count 13.0
Molecular Weight 480.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 5.0
Total Bond Stereocenter Count 0.0
Esol -2.5434788941176474
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+/m0/s1
Smiles C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@@H]4[C@H]([C@@H]([C@@H]([C@@H](O4)CO)O)O)O
Nring 4.0
Defined Bond Stereocenter Count 0.0