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Salicylic acid D-glucuronide

CAT: 0926-MS09950-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0926-MS09950-01Size:1 mg
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CAS Number
7695-70-7
Synonyms
2-Carboxyphenyl b-D-glucopyranosiduronic acid
MDL Number
MFCD08276973
Smiles
C1=CC=C (C (=C1) C (=O) O) O[C@H]2[C@@H] ([C@H] ([C@@H] ([C@H] (O2) C (=O) O) O) O) O
Molecular Formula
C13H14O9
Molecular Weight
314.24 g/mol
Controlled
No

Chemical Information

Salicylic acid phenolic glucuronide

1-salicylate glucuronide is a beta-D-glucosiduronic acid that is the glucuronide conjugate of salicyclic acid. It has a role as a metabolite. It is a beta-D-glucosiduronic acid and a member of benzoic acids. It is functionally related to a salicylic acid. It is a conjugate acid of a 1-salicylate O-glucuronide(1-).

CAS Number7695-70-7
PubChem CID3084023
IUPAC Name(2S,3S,4S,5R,6S)-6-(2-carboxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
Molecular FormulaC13H14O9
Molecular Weight314.24
XLogP-0.5
Topological Polar Surface Area154
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count9
Rotatable Bond Count4
Heavy Atom Count22
Formal Charge0
Complexity426
SMILES
C1=CC=C(C(=C1)C(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O
InChI
InChI=1S/C13H14O9/c14-7-8(15)10(12(19)20)22-13(9(7)16)21-6-4-2-1-3-5(6)11(17)18/h1-4,7-10,13-16H,(H,17,18)(H,19,20)/t7-,8-,9+,10-,13+/m0/s1
InChIKey
JSCWDKKMLIQCMR-CDHFTJPESA-N
Chemical Structure
2D Structure
2D structure of Salicylic acid phenolic glucuronide
CAS: 7695-70-7
CID: 3084023
Formula: C13H14O9
MW: 314.24
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight314.24
XLogP3-0.5
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count9
Rotatable Bond Count4
Exact Mass314.06378202
Monoisotopic Mass314.06378202
Topological Polar Surface Area154 Ų
Heavy Atom Count22
Formal Charge0
Complexity426
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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