Metabolite Malonic acid

Name
Malonic acid
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 104.0615
Monoisotopic: 104.010958616
Chemical Formula
C3H4O4
InChI Key
OFOBLEOULBTSOW-UHFFFAOYSA-N
InChI
InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)
IUPAC Name
propanedioic acid
SMILES
OC(=O)CC(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-MSsplash10-0002-1900000000-a1463432c138c328557d
GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies)GC-MSsplash10-0002-0900000000-5e58241137fee0ccc64a
GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (2 TMS)GC-MSsplash10-006t-9700000000-54976b3ce8f36ce0676d
GC-MS Spectrum - GC-MS (2 TMS)GC-MSsplash10-001i-4930000000-e7dbed4919870db8dabf
GC-MS Spectrum - GC-MS (3 TMS)GC-MSsplash10-05gl-1943000000-456e387fdf365bf0f8ee
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0zfu-9300000000-cbc239877c485e6dff65
GC-MS Spectrum - EI-BGC-MSsplash10-0006-9000000000-6c56a402111059603ba4
GC-MS Spectrum - EI-BGC-MSsplash10-0006-9000000000-f239df8fdd12e9a74445
GC-MS Spectrum - EI-BGC-MSsplash10-0006-9000000000-6865e83f0df5c9831619
GC-MS Spectrum - EI-BGC-MSsplash10-0002-0900000000-a768f0aae86e17a3a6ba
GC-MS Spectrum - GC-EI-TOFGC-MSsplash10-0002-1900000000-a1463432c138c328557d
GC-MS Spectrum - GC-EI-TOFGC-MSsplash10-0002-0900000000-5e58241137fee0ccc64a
GC-MS Spectrum - GC-EI-TOFGC-MSsplash10-006t-9700000000-54976b3ce8f36ce0676d
GC-MS Spectrum - GC-MSGC-MSsplash10-05gl-1943000000-456e387fdf365bf0f8ee
GC-MS Spectrum - GC-MSGC-MSsplash10-001i-4930000000-e7dbed4919870db8dabf
GC-MS Spectrum - GC-EI-TOFGC-MSsplash10-0002-0900000000-a45cfb1e2683f8ad8c5c
GC-MS Spectrum - GC-EI-TOFGC-MSsplash10-0002-0911000000-8b0d7393c5dc4462a756
Mass Spectrum (Electron Ionization)MSsplash10-01ox-9000000000-dd4efef191376724d0f1
MS/MS Spectrum - Quattro_QQQ 10V, NegativeLC-MS/MSsplash10-0a4i-9100000000-c7a1704f8a38ca2d245a
MS/MS Spectrum - Quattro_QQQ 25V, NegativeLC-MS/MSsplash10-0a4l-9100000000-9fa84f43f2e19b56035c
MS/MS Spectrum - Quattro_QQQ 40V, NegativeLC-MS/MSsplash10-052f-9100000000-8a21753b343cf5dabdcb
MS/MS Spectrum - EI-B (Unknown) , PositiveLC-MS/MSsplash10-0006-9000000000-6c56a402111059603ba4
MS/MS Spectrum - EI-B (HITACHI RMU-7M) , PositiveLC-MS/MSsplash10-0006-9000000000-f239df8fdd12e9a74445
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, NegativeLC-MS/MSsplash10-0udi-3900000000-e0a4c7e792cfd0e60cc3
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, NegativeLC-MS/MSsplash10-0a4i-9000000000-4c03aa889e6a98ab532f
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, NegativeLC-MS/MSsplash10-0a4l-9000000000-b3d14c986f292bdcf477
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, NegativeLC-MS/MSsplash10-0006-9000000000-8e1041322f9acda4088a
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 50V, NegativeLC-MS/MSsplash10-0006-9000000000-af4dccf21d68110099a1
LC-MS/MS Spectrum - LC-ESI-QQ , negativeLC-MS/MSsplash10-0udi-3900000000-e0a4c7e792cfd0e60cc3
LC-MS/MS Spectrum - LC-ESI-QQ , negativeLC-MS/MSsplash10-0a4i-9000000000-4c03aa889e6a98ab532f
LC-MS/MS Spectrum - LC-ESI-QQ , negativeLC-MS/MSsplash10-0a4l-9000000000-b3d14c986f292bdcf477
LC-MS/MS Spectrum - LC-ESI-QQ , negativeLC-MS/MSsplash10-0006-9000000000-8e1041322f9acda4088a
LC-MS/MS Spectrum - LC-ESI-QQ , negativeLC-MS/MSsplash10-0006-9000000000-af4dccf21d68110099a1
MS/MS Spectrum - , negativeLC-MS/MSsplash10-0006-3900000000-2126168f67ddb43e544d
MS/MS Spectrum - , positiveLC-MS/MSsplash10-000i-9000000000-e9d5906655e37a471b89
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-000f-9000000000-3f2bc8f41a45e6d6ca91
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-9100000000-6b9ed075a038e6fa8d0a
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-ae7c4910625b9d6b0cf6
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-9000000000-7063219681014e6db905
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-6e4a39d62ffd87bcb712
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4l-9000000000-c6a38c8c5e2b2154726d
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-000f-9000000000-3f2bc8f41a45e6d6ca91
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-9100000000-6b9ed075a038e6fa8d0a
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-ae7c4910625b9d6b0cf6
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-6e4a39d62ffd87bcb712
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-9000000000-7063219681014e6db905
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4l-9000000000-c6a38c8c5e2b2154726d
13C NMR Spectrum1D NMRNot Applicable
1H NMR Spectrum1D NMRNot Applicable
1H NMR Spectrum1D NMRNot Applicable
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
[1H,13C] 2D NMR Spectrum2D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-113.6359546
predicted
DarkChem Lite v0.1.0
[M-H]-113.5604546
predicted
DarkChem Lite v0.1.0
[M-H]-124.70938
predicted
DeepCCS 1.0 (2019)
[M-H]-113.6359546
predicted
DarkChem Lite v0.1.0
[M-H]-113.5604546
predicted
DarkChem Lite v0.1.0
[M-H]-124.70938
predicted
DeepCCS 1.0 (2019)
[M+H]+127.47143
predicted
DeepCCS 1.0 (2019)
[M+H]+127.47143
predicted
DeepCCS 1.0 (2019)
[M+Na]+135.89366
predicted
DeepCCS 1.0 (2019)
[M+Na]+135.89366
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0000691
KEGG Compound
C02028
ChemSpider
844
BindingDB
14673
ChEBI
30794
ChEMBL
CHEMBL7942
ZINC
ZINC000000895212
PDBe Ligand
MLA
Wikipedia
Dicarboxylic_acid
Predicted Properties
PropertyValueSource
Water Solubility197.0 mg/mLALOGPS
logP-0.6ALOGPS
logP-0.33Chemaxon
logS0.28ALOGPS
pKa (Strongest Acidic)2.43Chemaxon
Physiological Charge-2Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area74.6 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity18.99 m3·mol-1Chemaxon
Polarizability8.13 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon