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(2S,3S,4S,5R,6S)-6-{4-[(1E)-2-carboxyeth-1-en-1-yl]-2-methoxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
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ChemBase ID:
168942
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Molecular Formular:
C16H18O10
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Molecular Mass:
370.30812
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Monoisotopic Mass:
370.08999678
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SMILES and InChIs
SMILES:
c1c(c(cc(c1)/C=C/C(=O)O)OC)O[C@@H]1O[C@H]([C@H]([C@@H]([C@@H]1O)O)O)C(=O)O
Canonical SMILES:
COc1cc(/C=C/C(=O)O)ccc1O[C@@H]1O[C@@H](C(=O)O)[C@H]([C@@H]([C@@H]1O)O)O
InChI:
InChI=1S/C16H18O10/c1-24-9-6-7(3-5-10(17)18)2-4-8(9)25-16-13(21)11(19)12(20)14(26-16)15(22)23/h2-6,11-14,16,19-21H,1H3,(H,17,18)(H,22,23)/b5-3+/t11-,12-,13+,14-,16+/m0/s1
InChIKey:
TWSIWBHKRJLZCF-MBAOVNHDSA-N
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Cite this record
CBID:168942 http://www.chembase.cn/molecule-168942.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2S,3S,4S,5R,6S)-6-{4-[(1E)-2-carboxyeth-1-en-1-yl]-2-methoxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
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IUPAC Traditional name
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(2S,3S,4S,5R,6S)-6-{4-[(1E)-2-carboxyeth-1-en-1-yl]-2-methoxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
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Synonyms
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4-(2-Carboxyethenyl)-2-methoxyphenyl β-D-Glucopyranosiduronic Acid
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Ferulic Acid 4-O-β-D-Glucuronide
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CAS Number
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PubChem SID
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PubChem CID
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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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TRC
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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3.0077899
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H Acceptors
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10
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H Donor
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5
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LogD (pH = 5.5)
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-4.5222306
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LogD (pH = 7.4)
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-7.0796423
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Log P
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-0.27294388
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Molar Refractivity
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83.5158 cm3
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Polarizability
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33.101334 Å3
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Polar Surface Area
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162.98 Å2
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Rotatable Bonds
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6
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Safety Information
Product Information
Bioassay(PubChem)
DETAILS
DETAILS
TRC
Toronto Research Chemicals -
F308910
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Ferulic Acid 4-O-β-D-Glucuronide is a metabolite of Ferulic Acid (F308910) and Caffeic Acid (C080000). Ferulic Acid 4-O-β-D-Glucuronide is one of the circulating metabolites in human plasma after coffee consumption. |
PATENTS
PATENTS
PubChem Patent
Google Patent