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15648-86-9 molecular structure
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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

ChemBase ID: 305784
Molecular Formular: C21H20O13
Molecular Mass: 480.3757
Monoisotopic Mass: 480.0903907
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

Cite this record

CBID:305784 http://www.chembase.cn/molecule-305784.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
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
IUPAC Traditional name
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
Synonyms
Myricetin 3-O-galactoside
CAS Number
15648-86-9

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP02385
Data Source Data ID Price
BioBioPha
BBP02385 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Polar Surface Area 226.83 Å2 Rotatable Bonds
Lipinski's Rule of Five false  Acid pKa 6.3673024 
H Acceptors 13  H Donor
LogD (pH = 5.5) -0.50353295  LogD (pH = 7.4) -1.6512206 
Log P -0.44840062  Molar Refractivity 111.2564 cm3
Polarizability 42.878456 Å3

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Apperance
Yellow powder expand Show data source
Purity
98.0 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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