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gamma-Hydroxybutyric Acid Glucuronide

CAT: 0572-TRC-H947440-250MGSize: 250 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-H947440-250MGSize:250 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1439527-93-1
Synonyms
gamma-Hydroxybutyric Acid Glucuronide; β-D-Glucopyranosiduronic acid, 3-carboxypropyl; 3-Carboxypropyl β-D-glucopyranosiduronic acid; γ-Hydroxybutyric acid glucuronide
Hazard Statement
No Data Available
Smiles
CO.O[C@@H]1C[C@H](O)[C@H](O[C@H]1OCCCC(=O)O)C(=O)O
Molecular Formula
C10 H16 O8 . C H4 O
Molecular Weight
296.271
InChI
InChI=1S/C10H16O8.CH4O/c11-5-4-6(12)10(18-8(5)9(15)16)17-3-1-2-7(13)14;1-2/h5-6,8,10-12H,1-4H2,(H,13,14)(H,15,16);2H,1H3/t5-,6+,8-,10+;/m0./s1
Additionnal Information
IUPAC name: (2S,3S,5R,6R)-6-(3-carboxypropoxy)-3,5-dihydroxyoxane-2-carboxylic acid;methanol
Shipping Conditions
Room Temperature

Chemical Information

gamma-Hydroxybutyric Acid Glucuronide
CAS Number1439527-93-1
PubChem CID169441986
IUPAC Name(2S,3S,5R,6R)-6-(3-carboxypropoxy)-3,5-dihydroxyoxane-2-carboxylic acid;methanol
Molecular FormulaC11H20O9
Molecular Weight296.27
Topological Polar Surface Area154
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count9
Rotatable Bond Count6
Heavy Atom Count20
Formal Charge0
Complexity306
SMILES
CO.C1[C@@H]([C@H](O[C@H]([C@@H]1O)OCCCC(=O)O)C(=O)O)O
InChI
InChI=1S/C10H16O8.CH4O/c11-5-4-6(12)10(18-8(5)9(15)16)17-3-1-2-7(13)14;1-2/h5-6,8,10-12H,1-4H2,(H,13,14)(H,15,16);2H,1H3/t5-,6+,8-,10+;/m0./s1
InChIKey
YMUQCLSNYZFTLW-SPDKEGHISA-N
Chemical Structure
2D Structure
2D structure of gamma-Hydroxybutyric Acid Glucuronide
CAS: 1439527-93-1
CID: 169441986
Formula: C11H20O9
MW: 296.27
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight296.27
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count9
Rotatable Bond Count6
Exact Mass296.11073221
Monoisotopic Mass296.11073221
Topological Polar Surface Area154 Ų
Heavy Atom Count20
Formal Charge0
Complexity306
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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