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503-49-1

503-49-1 structural image
Product Name: 3-HYDROXY-3-METHYLGLUTARIC ACID
Formula: C6H10O5
Synonyms: 3-Hydroxy-3-methylpentanedioic acid
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CHEMICAL AND PHYSICAL PROPERTIES

Physical Description Solid
Melting Point 105 °C
Collision Cross Section 123.66 Ų [M-H]- [CCS Type: DT, Method: single field calibrated with Agilent tune mix (Agilent)]

SAFETY INFORMATION

Signal word Warning
Pictogram(s)

Exclamation Mark
Irritant
GHS07
GHS Hazard Statements H315:Skin corrosion/irritation
H319:Serious eye damage/eye irritation
Precautionary Statement Codes P264:Wash hands thoroughly after handling.
P264:Wash skin thouroughly after handling.
P280:Wear protective gloves/protective clothing/eye protection/face protection.

COMPUTED DESCRIPTORS

Molecular Weight 162.14 g/mol
XLogP3 -1.2
Hydrogen Bond Donor Count 3
Hydrogen Bond Acceptor Count 5
Rotatable Bond Count 4
Exact Mass 162.05282342 g/mol
Monoisotopic Mass 162.05282342 g/mol
Topological Polar Surface Area 94.8 Ų
Heavy Atom Count 11
Formal Charge 0
Complexity 158
Isotope Atom Count 0
Defined Atom Stereocenter Count 0
Undefined Atom Stereocenter Count 0
Defined Bond Stereocenter Count 0
Undefined Bond Stereocenter Count 0
Covalently-Bonded Unit Count 1
Compound Is Canonicalized Yes

PRODUCT INTRODUCTION

description

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 anticholesteremic drug, an EC 1.1.1.34/EC 1.1.1.88 (hydroxymethylglutaryl-CoA reductase) inhibitor, a human metabolite and a plant metabolite. It is a dicarboxylic acid, a 3-hydroxy carboxylic acid and a tertiary alcohol. It is functionally related to a glutaric acid. It is a conjugate acid of a 3-hydroxy-3-methylglutarate(1-).