Glycolate (PAMDB004153)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesEnzymes Transporters
Proteins (3280)
Record Information
Version 1.0
Update Date 1/22/2018 11:54:54 AM
Metabolite IDPAMDB004153
Identification
Name: Glycolate
Description:A 2-hydroxy monocarboxylic acid that is acetic acid where the methyl group has been hydroxylated
Structure
Thumb
🔍MOLSDFPDBSMILESInChIView Structure
Synonyms:
  • 2-Hydroxyacetate
  • 2-Hydroxyacetic acid
  • a-Hydroxyacetate
  • a-Hydroxyacetic acid
  • alpha-Hydroxyacetate
  • alpha-Hydroxyacetic acid
  • Glycocide
  • Glycolate
  • Glycolic acid
  • Glycollate
  • Glycollic acid
  • GlyPure
  • GlyPure 70
  • Hydroxyacetate
  • Hydroxyacetic acid
  • Hydroxyethanoate
  • Hydroxyethanoic acid
  • Sodium glycolate
  • Sodium glycolic acid
  • α-Hydroxyacetate
  • α-Hydroxyacetic acid
Chemical Formula: C2H4O3
Average Molecular Weight: 76.0514
Monoisotopic Molecular Weight: 76.016043994
InChI Key: AEMRFAOFKBGASW-UHFFFAOYSA-N
InChI:InChI=1S/C2H4O3/c3-1-2(4)5/h3H,1H2,(H,4,5)
CAS number: 79-14-1
IUPAC Name:2-hydroxyacetic acid
Traditional IUPAC Name: glycolic acid
SMILES:OCC(O)=O
Chemical Taxonomy
Taxonomy DescriptionThis compound belongs to the class of organic compounds known as alpha hydroxy acids and derivatives. These are organic compounds containing a carboxylic acid substituted with a hydroxyl group on the adjacent carbon.
Kingdom Organic compounds
Super ClassOrganic acids and derivatives
Class Hydroxy acids and derivatives
Sub ClassAlpha hydroxy acids and derivatives
Direct Parent Alpha hydroxy acids and derivatives
Alternative Parents
Substituents
  • Alpha-hydroxy acid
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • Aliphatic acyclic compound
Molecular Framework Aliphatic acyclic compounds
External Descriptors
Physical Properties
State: Not Available
Charge:-1
Melting point: Not Available
Experimental Properties:
PropertyValueSource
Predicted Properties
PropertyValueSource
Water Solubility608.0 mg/mLALOGPS
logP-1ALOGPS
logP-1ChemAxon
logS0.9ALOGPS
pKa (Strongest Acidic)3.53ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area57.53 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity14.35 m3·mol-1ChemAxon
Polarizability6.2 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Biological Properties
Cellular Locations: Cytoplasm
Reactions:
Glyoxylic acid + Hydrogen ion + NADPH + Glycolate <> Glycolic acid + NADP
Phosphoglycolic acid + Water <> Glycolic acid + Phosphate + Glycolate
Pathways:
Spectra
Spectra:
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies)splash10-0002-0900000000-ed8b8e4a9e2556ea02e2View in MoNA
GC-MSGC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (2 TMS)splash10-00dj-9600000000-8bafc88c7bf4e90fb5e8View in MoNA
GC-MSGC-MS Spectrum - GC-MS (2 TMS)splash10-003r-2910000000-bd50bf5bab6f5327eaf4View in MoNA
GC-MSGC-MS Spectrum - GC-MSNot Available
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 10V, Negative (Annotated)splash10-004i-9000000000-e942bdae1d60e5f5d649View in MoNA
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 25V, Negative (Annotated)splash10-00di-9000000000-f225de2de3540c3f50a4View in MoNA
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 40V, Negative (Annotated)splash10-00di-9000000000-7de217d97b44f53aad82View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, Negativesplash10-00di-9000000000-88af2b259f82cd1d8938View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, Negativesplash10-004i-9000000000-c968a24f0640b154325bView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, Negativesplash10-0059-9000000000-1dfacf30bf94ce3bf8bbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-9000000000-d961c3c14ec415e3141eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a6r-9000000000-67f73be970ba9f885c4aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-f2ccf0b88e0ad65ed4c6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-9000000000-7445713a5fe347bbc8b8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9000000000-26e13242443efc1aa846View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-6ba976b949118cd0a86aView in MoNA
MSMass Spectrum (Electron Ionization)splash10-001i-9000000000-2885890e3bb8c015742fView in MoNA
1D NMR1H NMR SpectrumNot Available
1D NMR1H NMR SpectrumNot Available
1D NMR13C NMR SpectrumNot Available
1D NMR1H NMR SpectrumNot Available
1D NMR13C NMR SpectrumNot Available
2D NMR[1H,13C] 2D NMR SpectrumNot Available
References
References: Not Available
Synthesis Reference: Not Available
Material Safety Data Sheet (MSDS) Not Available
External Links:
ResourceLink
CHEBI ID17497
HMDB IDHMDB00115
Pubchem Compound ID3698251
Kegg IDC00160
ChemSpider ID737
Wikipedia IDGlycolic acid
BioCyc IDNot Available

Enzymes

Protein Details
• Glycolate oxidase subunit glcD
General function:
Involved in catalytic activity
Specific function:
Specific function unknown
Gene Name:
glcD
Locus Tag:
PA5355
Molecular weight:
53.7 kDa
Protein Details
• Glycolate oxidase iron-sulfur subunit
General function:
Involved in iron-sulfur cluster binding
Specific function:
Specific function unknown
Gene Name:
glcF
Locus Tag:
PA5353
Molecular weight:
44.7 kDa
Protein Details
• Glycolate oxidase subunit glcE
General function:
Involved in catalytic activity
Specific function:
Specific function unknown
Gene Name:
glcE
Locus Tag:
PA5354
Molecular weight:
38.2 kDa