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5,7-dihydroxy-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-(3,4,5-trihydroxyphenyl)-4H-chromen-4-one
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ChemBase ID:
305784
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Molecular Formular:
C21H20O13
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Molecular Mass:
480.3757
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Monoisotopic Mass:
480.0903907
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SMILES and InChIs
SMILES:
c1(cc(c2c(c1)oc(c(c2=O)O[C@@H]1O[C@@H]([C@@H]([C@@H]([C@H]1O)O)O)CO)c1cc(c(c(c1)O)O)O)O)O
Canonical SMILES:
OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2cc(O)c(c(c2)O)O)[C@@H]([C@H]([C@H]1O)O)O
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
InChIKey:
FOHXFLPXBUAOJM-MGMURXEASA-N
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Cite this record
CBID:305784 http://www.chembase.cn/molecule-305784.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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5,7-dihydroxy-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-(3,4,5-trihydroxyphenyl)-4H-chromen-4-one
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IUPAC Traditional name
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5,7-dihydroxy-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-(3,4,5-trihydroxyphenyl)chromen-4-one
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Synonyms
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Myricetin 3-O-galactoside
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Polar Surface Area
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226.83 Å2
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Rotatable Bonds
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4
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Lipinski's Rule of Five
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false
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Acid pKa
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6.3673024
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H Acceptors
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13
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H Donor
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9
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LogD (pH = 5.5)
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-0.50353295
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LogD (pH = 7.4)
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-1.6512206
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Log P
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-0.44840062
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Molar Refractivity
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111.2564 cm3
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Polarizability
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42.878456 Å3
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PROPERTIES
PROPERTIES
Physical Property
Product Information
Bioassay(PubChem)
Apperance
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Yellow powder
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Show
data source
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Purity
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98.0
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent