Showing Compound Card for Oxalic acid (CDB006339)

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Record Information
Version1.0
Created at2020-09-11 15:49:38 UTC
Updated at2022-12-13 23:36:28 UTC
CannabisDB IDCDB006339
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameOxalic acid
DescriptionOxalic acid, also known as oxalate or ethanedioic acid, belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups. Oxalic acid is a moderately acidic compound (based on its pKa). Oxalic acid exists in all living organisms, ranging from bacteria to humans. Outside of the human body, Oxalic acid has been detected, but not quantified in, several different foods, such as acorns, cherimoya, black mulberries, nanking cherries, and citrus. This could make oxalic acid a potential biomarker for the consumption of these foods. The anions of oxalic acid as well as its salts and esters are known as oxalates (Wikipedia). Oxalic acid is a potentially toxic compound. Oxalic acid, with regard to humans, has been found to be associated with several diseases such as hemodialysis and uremia; oxalic acid has also been linked to several inborn metabolic disorders including primary hyperoxaluria I, fumarase deficiency, and glycolic aciduria.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
EthandisaeureChEBI
Ethane-1,2-dioic acidChEBI
Ethanedioic acidChEBI
H2OxChEBI
HOOCCOOHChEBI
OxalsaeureChEBI
Ethane-1,2-dioateGenerator
EthanedioateGenerator
OxalateGenerator
Ammonium oxalateHMDB
Ethanedioic acid dihydrateHMDB
EthanedionateHMDB
Ethanedionic acidHMDB
Kyselina stavelovaHMDB
OxaalzuurHMDB
Oxalic acid 2-hydrateHMDB
Oxalic acid anhydrousHMDB
Oxalic acid diammonium saltHMDB
Oxalic acid dihydrateHMDB
Acid, oxalicHMDB
Aluminum oxalateHMDB
Chromium (3+) oxalate (3:2)HMDB
Dipotassium oxalateHMDB
Iron oxalateHMDB
Magnesium oxalateHMDB
Magnesium oxalate (1:1)HMDB
Oxalate, dilithiumHMDB
Oxalate, disodiumHMDB
Oxalate, monohydrogen monopotassiumHMDB
Oxalate, monopotassiumHMDB
Oxalate, potassiumHMDB
Chromium oxalateHMDB
Dilithium oxalateHMDB
Manganese (2+) oxalate (1:1)HMDB
Monosodium oxalateHMDB
Oxalate, chromiumHMDB
Oxalate, dipotassiumHMDB
Oxalate, magnesiumHMDB
Oxalate, monosodiumHMDB
Oxalate, potassium chromiumHMDB
Oxalate, sodiumHMDB
Potassium oxalateHMDB
Potassium oxalate (2:1)HMDB
Diammonium oxalateHMDB
Disodium oxalateHMDB
Oxalate, aluminumHMDB
Oxalate, diammoniumHMDB
Oxalate, ferricHMDB
Oxalate, monoammoniumHMDB
Potassium chromium oxalateHMDB
Chromium (2+) oxalateHMDB
Ferric oxalateHMDB
Iron (2+) oxalate (1:1)HMDB
Iron (3+) oxalateHMDB
Monoammonium oxalateHMDB
Monohydrogen monopotassium oxalateHMDB
Monopotassium oxalateHMDB
Oxalate, ironHMDB
Sodium oxalateHMDB
Oxalic acidKEGG
Chemical FormulaC2H2O4
Average Molecular Weight90.0349
Monoisotopic Molecular Weight89.995308552
IUPAC Nameoxalic acid
Traditional Nameoxalic acid
CAS Registry NumberNot Available
SMILES
OC(=O)C(O)=O
InChI Identifier
InChI=1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)
InChI KeyMUBZPKHOEPUJKR-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassDicarboxylic acids and derivatives
Direct ParentDicarboxylic acids and derivatives
Alternative Parents
Substituents
  • Dicarboxylic acid or derivatives
  • Carboxylic acid
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Not Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
logPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-0.51ALOGPS
logP-0.26ChemAxon
logS-0.14ALOGPS
pKa (Strongest Acidic)1.36ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area74.6 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity14.44 m³·mol⁻¹ChemAxon
Polarizability6.23 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
EI-MSMass Spectrum (Electron Ionization)splash10-0002-9000000000-538465f019815d5e1b4a2014-09-20View Spectrum
GC-MSOxalic acid, 2 TMS, GC-MS Spectrumsplash10-0002-0900000000-eaa92cf80964dd7d345aSpectrum
GC-MSOxalic acid, non-derivatized, GC-MS Spectrumsplash10-0002-0900000000-b9206a3a54b5be6f07d9Spectrum
GC-MSOxalic acid, 2 TMS, GC-MS Spectrumsplash10-00dj-9500000000-e5db327eab9e8a2f149eSpectrum
GC-MSOxalic acid, 2 TMS, GC-MS Spectrumsplash10-00sl-3910000000-75af6e42d4cc12d798f4Spectrum
GC-MSOxalic acid, non-derivatized, GC-MS Spectrumsplash10-0006-9000000000-8aef9a64d926571c2de0Spectrum
GC-MSOxalic acid, non-derivatized, GC-MS Spectrumsplash10-0002-0900000000-eaa92cf80964dd7d345aSpectrum
GC-MSOxalic acid, non-derivatized, GC-MS Spectrumsplash10-0002-0900000000-b9206a3a54b5be6f07d9Spectrum
GC-MSOxalic acid, non-derivatized, GC-MS Spectrumsplash10-00dj-9500000000-e5db327eab9e8a2f149eSpectrum
GC-MSOxalic acid, non-derivatized, GC-MS Spectrumsplash10-00sl-3910000000-75af6e42d4cc12d798f4Spectrum
GC-MSOxalic acid, non-derivatized, GC-MS Spectrumsplash10-0002-0900000000-3cee49bf06349fbe625eSpectrum
Predicted GC-MSOxalic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-000f-9000000000-f5e8094c68372ab25a63Spectrum
Predicted GC-MSOxalic acid, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00xr-9510000000-28b0e365a156d2091afdSpectrum
Predicted GC-MSOxalic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)splash10-00di-9000000000-cb3d53cc3c40c1cbbba72012-07-25View Spectrum
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)splash10-0uk9-9000000000-53a009b344e3920ffca12012-07-25View Spectrum
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)splash10-000i-9000000000-2bafb6c472ab1030cd0f2012-07-25View Spectrum
MS/MSLC-MS/MS Spectrum - EI-B (Unknown) , Positivesplash10-0006-9000000000-8aef9a64d926571c2de02012-08-31View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-9000000000-d1ff7c94a720b1eecaf22015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9000000000-21d33d1d99d80526ee712015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-ac27102ff43446c313d32015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-9000000000-fe58eaea122c39178fbe2015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-9000000000-3850c6a7016e2874d55b2015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-9000000000-32ac4118fe0eb9a5abb22015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-9000000000-43de084d66dd1bebdeac2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-9000000000-159ed524013577f6f8012021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-d948d5d95ae14e701f572021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-9000000000-8e2d2f7a8acc88f001952021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9000000000-d7b47276d03e46ce72a22021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-a1e091bb1f5fa6e9cbc72021-09-25View Spectrum
NMR
TypeDescriptionView
1D NMR13C NMR Spectrum (1D, 100 MHz, H2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 1000 MHz, H2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, H2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 300 MHz, H2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 400 MHz, H2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, H2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 600 MHz, H2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 700 MHz, H2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 800 MHz, H2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 900 MHz, H2O, predicted)Spectrum
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Cannabis CultivarStatusValueReferenceDetails
Alien DawgDetected and Quantified0.196 mg/g dry wt
    • David S. Wishart,...
 details
GabriolaDetected and Quantified0.0162 mg/g dry wt
    • David S. Wishart,...
 details
Island HoneyDetected and Quantified0.0332 mg/g dry wt
    • David S. Wishart,...
 details
QuadraDetected and Quantified0.0181 mg/g dry wt
    • David S. Wishart,...
 details
Sensi StarDetected and Quantified1.431 mg/g dry wt
    • David S. Wishart,...
 details
Tangerine DreamDetected and Quantified0.0242 mg/g dry wt
    • David S. Wishart,...
 details
HMDB IDHMDB0002329
DrugBank IDDB03902
Phenol Explorer Compound IDNot Available
FoodDB IDFDB031074
KNApSAcK IDC00001198
Chemspider ID946
KEGG Compound IDC00209
BioCyc IDOXALATE
BiGG ID34265
Wikipedia LinkOxalic_acid
METLIN ID113
PubChem Compound971
PDB IDNot Available
ChEBI ID16995
References
General ReferencesNot Available