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5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ4-chromen-1-ylium
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ChemBase ID:
128867
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Molecular Formular:
C22H23O11+
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Molecular Mass:
463.41142
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Monoisotopic Mass:
463.12403656
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SMILES and InChIs
SMILES:
COc1c(ccc(c1)c1c(cc2c(cc(cc2[o+]1)O)O)OC1C(C(C(C(O1)CO)O)O)O)O
Canonical SMILES:
OCC1OC(Oc2cc3c(O)cc(cc3[o+]c2c2ccc(c(c2)OC)O)O)C(C(C1O)O)O
InChI:
InChI=1S/C22H22O11/c1-30-15-4-9(2-3-12(15)25)21-16(7-11-13(26)5-10(24)6-14(11)31-21)32-22-20(29)19(28)18(27)17(8-23)33-22/h2-7,17-20,22-23,27-29H,8H2,1H3,(H2-,24,25,26)/p+1
InChIKey:
ZZWPMFROUHHAKY-UHFFFAOYSA-O
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Cite this record
CBID:128867 http://www.chembase.cn/molecule-128867.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ4-chromen-1-ylium
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IUPAC Traditional name
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Synonyms
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Peonidin-3-glucoside
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Peonidin 3-O-glucoside
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Peonidin-3-O-glucoside
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CAS Number
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PubChem SID
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PubChem CID
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Chemspider ID
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Wikipedia Title
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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6.395525
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H Acceptors
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10
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H Donor
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7
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LogD (pH = 5.5)
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0.36639622
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LogD (pH = 7.4)
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-0.85010093
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Log P
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0.4187
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Molar Refractivity
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120.7398 cm3
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Polarizability
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45.910126 Å3
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Polar Surface Area
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182.44 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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false
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
DETAILS
DETAILS
Wikipedia
PATENTS
PATENTS
PubChem Patent
Google Patent