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849104-47-8 molecular structure
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(3S,5S,6S)-3,4,5-trihydroxy-6-[(2-{3-[hydroxy(phenyl)methyl]phenyl}propanoyl)oxy]oxane-2-carboxylic acid

ChemBase ID: 167644
Molecular Formular: C22H24O9
Molecular Mass: 432.42056
Monoisotopic Mass: 432.14203235
SMILES and InChIs

SMILES:
O1[C@H]([C@H](O)C([C@@H](C1C(=O)O)O)O)OC(=O)C(C)c1cccc(c1)C(O)c1ccccc1
Canonical SMILES:
O=C(C(c1cccc(c1)C(c1ccccc1)O)C)O[C@@H]1OC(C(=O)O)[C@H](C([C@H]1O)O)O
InChI:
InChI=1S/C22H24O9/c1-11(13-8-5-9-14(10-13)15(23)12-6-3-2-4-7-12)21(29)31-22-18(26)16(24)17(25)19(30-22)20(27)28/h2-11,15-19,22-26H,1H3,(H,27,28)/t11?,15?,16?,17-,18-,19?,22-/m0/s1
InChIKey:
MBJCDFJNDKPDMW-JSZZOKOSSA-N

Cite this record

CBID:167644 http://www.chembase.cn/molecule-167644.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3S,5S,6S)-3,4,5-trihydroxy-6-[(2-{3-[hydroxy(phenyl)methyl]phenyl}propanoyl)oxy]oxane-2-carboxylic acid
IUPAC Traditional name
(3S,5S,6S)-3,4,5-trihydroxy-6-[(2-{3-[hydroxy(phenyl)methyl]phenyl}propanoyl)oxy]oxane-2-carboxylic acid
Synonyms
1-[3-(Hydroxyphenylmethyl)-α-methylbenzeneacetate]-β-D-glucopyranuronic Acid
Dihydro Ketoprofen β-D-Glucuronide (Mixture of Diastereomers)
CAS Number
849104-47-8
PubChem SID
162261777
PubChem CID
46781312

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D449180 external link Add to cart
PubChem 46781312 external link
Data Source Data ID Price
TRC
D449180 external link Add to cart Please log in.
Data Source Data ID
PubChem 46781312 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.3350282  H Acceptors
H Donor LogD (pH = 5.5) -0.92648655 
LogD (pH = 7.4) -2.1953723  Log P 1.2230773 
Molar Refractivity 105.3374 cm3 Polarizability 42.17589 Å3
Polar Surface Area 153.75 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Methanol expand Show data source
Water expand Show data source
Apperance
White to Off-White Solid expand Show data source
Melting Point
88-90°C expand Show data source
Storage Condition
Hygroscopic, -20°C Freezer, Under Inert Atmosphere expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - D449180 external link
A metabolite of racemic Ketoprofen.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Lindon, J., et al.: Drug Metab. Reviews, 29, 705 (1997)
  • • Akira, K., et al.: Drug Metab. Dispos., 26, 457 (1998).
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PATENTS

PATENTS

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INTERNET

INTERNET

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