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3-Hydroxy-3-methylglutaric Acid

CAT: 0024-sc-206649Size: 500 mgDry Ice: NoHazardous: No
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CAS Number
503-49-1

Chemical Information

3-Hydroxy-3-methylglutaric acid

3-hydroxy-3-methylglutaric acid is a dicarboxylic acid that is glutaric acid in which one of the two hydrogens at position 3 is substituted by a hydroxy group, while the other is substituted by a methyl group. It has been found to accumulate in urine of patients suffering from HMG-CoA lyase (3-hydroxy-3-methylglutaryl-CoA lyase, EC 4.1.3.4) deficiency. It occurs as a plant metabolite in Crotalaria dura. It has a role as an antimetabolite, an EC 1.1.1.34/EC 1.1.1.88 (hydroxymethylglutaryl-CoA reductase) inhibitor, an anticholesteremic drug, a plant metabolite and a human metabolite. It is a tertiary alcohol, a dicarboxylic acid and a 3-hydroxy carboxylic acid. It is functionally related to a glutaric acid. It is a conjugate acid of a 3-hydroxy-3-methylglutarate(1-).

CAS Number503-49-1
PubChem CID1662
IUPAC Name3-hydroxy-3-methylpentanedioic acid
Molecular FormulaC6H10O5
Molecular Weight162.14
XLogP-1.2
Topological Polar Surface Area94.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Heavy Atom Count11
Formal Charge0
Complexity158
SMILES
CC(CC(=O)O)(CC(=O)O)O
InChI
InChI=1S/C6H10O5/c1-6(11,2-4(7)8)3-5(9)10/h11H,2-3H2,1H3,(H,7,8)(H,9,10)
InChIKey
NPOAOTPXWNWTSH-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-Hydroxy-3-methylglutaric acid
CAS: 503-49-1
CID: 1662
Formula: C6H10O5
MW: 162.14
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight162.14
XLogP3-1.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Exact Mass162.05282342
Monoisotopic Mass162.05282342
Topological Polar Surface Area94.8 Ų
Heavy Atom Count11
Formal Charge0
Complexity158
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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