Metabolite Oxalic acid

Name
Oxalic acid
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 90.0349
Monoisotopic: 89.995308552
Chemical Formula
C2H2O4
InChI Key
MUBZPKHOEPUJKR-UHFFFAOYSA-N
InChI
InChI=1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)
IUPAC Name
oxalic acid
SMILES
OC(=O)C(O)=O
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (2 TMS)GC-MSsplash10-0002-0900000000-eaa92cf80964dd7d345a
GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies)GC-MSsplash10-0002-0900000000-b9206a3a54b5be6f07d9
GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (2 TMS)GC-MSsplash10-00dj-9500000000-e5db327eab9e8a2f149e
GC-MS Spectrum - GC-MS (2 TMS)GC-MSsplash10-00sl-3910000000-75af6e42d4cc12d798f4
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-000f-9000000000-f5e8094c68372ab25a63
GC-MS Spectrum - EI-BGC-MSsplash10-0006-9000000000-8aef9a64d926571c2de0
GC-MS Spectrum - GC-EI-TOFGC-MSsplash10-0002-0900000000-eaa92cf80964dd7d345a
GC-MS Spectrum - GC-EI-TOFGC-MSsplash10-0002-0900000000-b9206a3a54b5be6f07d9
GC-MS Spectrum - GC-EI-TOFGC-MSsplash10-00dj-9500000000-e5db327eab9e8a2f149e
GC-MS Spectrum - GC-MSGC-MSsplash10-00sl-3910000000-75af6e42d4cc12d798f4
GC-MS Spectrum - GC-EI-TOFGC-MSsplash10-0002-0900000000-3cee49bf06349fbe625e
Mass Spectrum (Electron Ionization)MSsplash10-0002-9000000000-538465f019815d5e1b4a
MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)LC-MS/MSsplash10-00di-9000000000-cb3d53cc3c40c1cbbba7
MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)LC-MS/MSsplash10-0uk9-9000000000-53a009b344e3920ffca1
MS/MS Spectrum - Quattro_QQQ 40V, PositiveLC-MS/MSsplash10-000i-9000000000-2bafb6c472ab1030cd0f
MS/MS Spectrum - EI-B (Unknown) , PositiveLC-MS/MSsplash10-0006-9000000000-8aef9a64d926571c2de0
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-9000000000-1bb618648af01503e424
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-9000000000-475599a4c6967948f94c
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-28e628c810a7c3e8f9df
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-000l-9000000000-ea661a237d06ebcdea2b
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-1e7eb8681a2909e7f885
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-fcc1c917b8936e41f03b
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-9000000000-1bb618648af01503e424
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-9000000000-475599a4c6967948f94c
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-28e628c810a7c3e8f9df
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-000l-9000000000-ea661a237d06ebcdea2b
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-fcc1c917b8936e41f03b
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-1e7eb8681a2909e7f885
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-106.053657
predicted
DarkChem Lite v0.1.0
[M-H]-105.930257
predicted
DarkChem Lite v0.1.0
[M-H]-105.998057
predicted
DarkChem Lite v0.1.0
[M-H]-106.062057
predicted
DarkChem Lite v0.1.0
[M-H]-118.96482
predicted
DeepCCS 1.0 (2019)
[M-H]-106.053657
predicted
DarkChem Lite v0.1.0
[M-H]-105.930257
predicted
DarkChem Lite v0.1.0
[M-H]-105.998057
predicted
DarkChem Lite v0.1.0
[M-H]-106.062057
predicted
DarkChem Lite v0.1.0
[M-H]-118.96482
predicted
DeepCCS 1.0 (2019)
[M+H]+121.76267
predicted
DeepCCS 1.0 (2019)
[M+H]+121.76267
predicted
DeepCCS 1.0 (2019)
[M+Na]+129.9186
predicted
DeepCCS 1.0 (2019)
[M+Na]+129.9186
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0002329
KEGG Compound
C00209
ChemSpider
946
BindingDB
14674
ChEBI
16995
ChEMBL
CHEMBL146755
ZINC
ZINC000006021239
PDBe Ligand
OXD
Wikipedia
Oxalic_acid
Predicted Properties
PropertyValueSource
Water Solubility65.7 mg/mLALOGPS
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 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity14.44 m3·mol-1Chemaxon
Polarizability6.23 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon