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115075-59-7 | β-D-Glucopyranuronic acid, 1-[α-methyl-4-(2-methylpropyl)benzeneacetate]
CAS No: 115075-59-7 Catalog No: AG000FVU MDL No:
Product Description
Catalog Number:
AG000FVU
Chemical Name:
β-D-Glucopyranuronic acid, 1-[α-methyl-4-(2-methylpropyl)benzeneacetate]
CAS Number:
115075-59-7
IUPAC Name:
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]oxane-2-carboxylic acid
InChI:
InChI=1S/C19H26O8/c1-9(2)8-11-4-6-12(7-5-11)10(3)18(25)27-19-15(22)13(20)14(21)16(26-19)17(23)24/h4-7,9-10,13-16,19-22H,8H2,1-3H3,(H,23,24)/t10?,13-,14-,15+,16-,19-/m0/s1
InChI Key:
ABOLXXZAJIAUGR-JPMMFUSZSA-N
Properties
Complexity:
514
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
5
Defined Bond Stereocenter Count:
0
Exact Mass:
382.163g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
382.409g/mol
Monoisotopic Mass:
382.163g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
134A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2
Literature
| Title | Journal |
|---|---|
| Toxicological evaluation of acyl glucuronides utilizing half-lives, peptide adducts, and immunostimulation assays. | Toxicology in vitro : an international journal published in association with BIBRA 20151225 |
| Toxicological evaluation of acyl glucuronides of nonsteroidal anti-inflammatory drugs using human embryonic kidney 293 cells stably expressing human UDP-glucuronosyltransferase and human hepatocytes. | Drug metabolism and disposition: the biological fate of chemicals 20110101 |
| NMR spectroscopic studies of the transacylation reactivity of ibuprofen 1-beta-O-acyl glucuronide. | Journal of pharmaceutical and biomedical analysis 20060607 |
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