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Ibuprofen acyl-b-D-glucuronide

CAT: 0926-MI10192-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0926-MI10192-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
115075-59-7
MDL Number
MFCD00871942
Smiles
CC (C) CC1=CC=C (C=C1) C (C) C (=O) O[C@H]2[C@@H] ([C@H] ([C@@H] ([C@H] (O2) C (=O) O) O) O) O
Molecular Formula
C19H26O8
Molecular Weight
382.4 g/mol
Controlled
No

Chemical Information

Ibuprofen glucuronide

1-(alpha-Methyl-4-(2-methylpropyl)benzeneacetate)-beta-D-Glucopyranuronic acid is a terpene glycoside.

CAS Number115075-59-7
PubChem CID163959
IUPAC Name(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]oxane-2-carboxylic acid
Molecular FormulaC19H26O8
Molecular Weight382.4
XLogP2
Topological Polar Surface Area134
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Heavy Atom Count27
Formal Charge0
Complexity514
SMILES
CC(C)CC1=CC=C(C=C1)C(C)C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O
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
InChIKey
ABOLXXZAJIAUGR-JPMMFUSZSA-N
Chemical Structure
2D Structure
2D structure of Ibuprofen glucuronide
CAS: 115075-59-7
CID: 163959
Formula: C19H26O8
MW: 382.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight382.4
XLogP32
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Exact Mass382.16276778
Monoisotopic Mass382.16276778
Topological Polar Surface Area134 Ų
Heavy Atom Count27
Formal Charge0
Complexity514
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
GC2836-5mgIbuprofen acyl-b-D-glucuronide
HY-113018-01Ibuprofen acyl-β-D-glucuronide
GTR19235792-01(S) -Ibuprofen acyl-β-D-glucuronide
I0475-25-01Ibuprofen Acyl-beta-D-glucuronide
sc-280815Ibuprofen-d3 Acyl-β-D-glucuronide
HY-113018S-01Ibuprofen acyl-β-D-glucuronide-d3
AR-I01045-01S-Ibuprofen-Acyl-beta-D-Glucuronide
293787-01Ibuprofen acyl-b-D-glucuronide discontinued. See I0475-25
TRC-I140030-5MGIbuprofen Acyl-Beta-D-glucuronide (mixture of diastereomers)
GC3123-1mg(R, S) -Ibuprofen-d4 acyl-β-D-glucuronide

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