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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 01:19:50 UTC
Update Date2021-09-26 22:58:17 UTC
HMDB IDHMDB0248159
Secondary Accession NumbersNone
Metabolite Identification
Common NameAllophanic acid
DescriptionAllophanic acid, also known as allophanate, belongs to the class of organic compounds known as ureas. Ureas are compounds containing two amine groups joined by a carbonyl (C=O) functional group. Allophanic acid is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review very few articles have been published on Allophanic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Allophanic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Allophanic acid is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
Thumb
Synonyms
ValueSource
AllophanateChEBI
Urea-1-carboxylateChEBI
Urea-1-carboxylic acidGenerator
Allophanic acidChEBI, KEGG
Chemical FormulaC2H4N2O3
Average Molecular Weight104.0648
Monoisotopic Molecular Weight104.022192004
IUPAC Namecarbamoylcarbamic acid
Traditional Nameallophanic acid
CAS Registry NumberNot Available
SMILES
NC(=O)NC(O)=O
InChI Identifier
InChI=1S/C2H4N2O3/c3-1(5)4-2(6)7/h(H,6,7)(H3,3,4,5)
InChI KeyAVWRKZWQTYIKIY-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as ureas. Ureas are compounds containing two amine groups joined by a carbonyl (C=O) functional group.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic carbonic acids and derivatives
Sub ClassUreas
Direct ParentUreas
Alternative Parents
Substituents
  • Urea
  • Carbamic acid derivative
  • Carbamic acid
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Not Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-1.3ALOGPS
logP-0.9ChemAxon
logS-0.16ALOGPS
pKa (Strongest Acidic)3.2ChemAxon
pKa (Strongest Basic)-9.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area92.42 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity19.56 m³·mol⁻¹ChemAxon
Polarizability8.04 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+124.92130932474
DeepCCS[M-H]-122.12430932474
DeepCCS[M-2H]-158.46230932474
DeepCCS[M+Na]+133.11330932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Allophanic acidNC(=O)NC(O)=O1941.4Standard polar33892256
Allophanic acidNC(=O)NC(O)=O1143.7Standard non polar33892256
Allophanic acidNC(=O)NC(O)=O1438.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Allophanic acid,2TMS,isomer #1C[Si](C)(C)NC(=O)NC(=O)O[Si](C)(C)C1450.2Semi standard non polar33892256
Allophanic acid,2TMS,isomer #1C[Si](C)(C)NC(=O)NC(=O)O[Si](C)(C)C1403.9Standard non polar33892256
Allophanic acid,2TMS,isomer #1C[Si](C)(C)NC(=O)NC(=O)O[Si](C)(C)C2204.6Standard polar33892256
Allophanic acid,2TMS,isomer #2C[Si](C)(C)OC(=O)N(C(N)=O)[Si](C)(C)C1332.0Semi standard non polar33892256
Allophanic acid,2TMS,isomer #2C[Si](C)(C)OC(=O)N(C(N)=O)[Si](C)(C)C1370.2Standard non polar33892256
Allophanic acid,2TMS,isomer #2C[Si](C)(C)OC(=O)N(C(N)=O)[Si](C)(C)C2025.2Standard polar33892256
Allophanic acid,2TMS,isomer #3C[Si](C)(C)N(C(=O)NC(=O)O)[Si](C)(C)C1545.7Semi standard non polar33892256
Allophanic acid,2TMS,isomer #3C[Si](C)(C)N(C(=O)NC(=O)O)[Si](C)(C)C1463.5Standard non polar33892256
Allophanic acid,2TMS,isomer #3C[Si](C)(C)N(C(=O)NC(=O)O)[Si](C)(C)C2135.5Standard polar33892256
Allophanic acid,2TMS,isomer #4C[Si](C)(C)NC(=O)N(C(=O)O)[Si](C)(C)C1488.0Semi standard non polar33892256
Allophanic acid,2TMS,isomer #4C[Si](C)(C)NC(=O)N(C(=O)O)[Si](C)(C)C1439.8Standard non polar33892256
Allophanic acid,2TMS,isomer #4C[Si](C)(C)NC(=O)N(C(=O)O)[Si](C)(C)C1799.7Standard polar33892256
Allophanic acid,3TMS,isomer #1C[Si](C)(C)OC(=O)NC(=O)N([Si](C)(C)C)[Si](C)(C)C1487.2Semi standard non polar33892256
Allophanic acid,3TMS,isomer #1C[Si](C)(C)OC(=O)NC(=O)N([Si](C)(C)C)[Si](C)(C)C1455.3Standard non polar33892256
Allophanic acid,3TMS,isomer #1C[Si](C)(C)OC(=O)NC(=O)N([Si](C)(C)C)[Si](C)(C)C1993.6Standard polar33892256
Allophanic acid,3TMS,isomer #2C[Si](C)(C)NC(=O)N(C(=O)O[Si](C)(C)C)[Si](C)(C)C1405.5Semi standard non polar33892256
Allophanic acid,3TMS,isomer #2C[Si](C)(C)NC(=O)N(C(=O)O[Si](C)(C)C)[Si](C)(C)C1434.9Standard non polar33892256
Allophanic acid,3TMS,isomer #2C[Si](C)(C)NC(=O)N(C(=O)O[Si](C)(C)C)[Si](C)(C)C1674.4Standard polar33892256
Allophanic acid,3TMS,isomer #3C[Si](C)(C)N(C(=O)O)C(=O)N([Si](C)(C)C)[Si](C)(C)C1547.1Semi standard non polar33892256
Allophanic acid,3TMS,isomer #3C[Si](C)(C)N(C(=O)O)C(=O)N([Si](C)(C)C)[Si](C)(C)C1485.5Standard non polar33892256
Allophanic acid,3TMS,isomer #3C[Si](C)(C)N(C(=O)O)C(=O)N([Si](C)(C)C)[Si](C)(C)C1696.3Standard polar33892256
Allophanic acid,4TMS,isomer #1C[Si](C)(C)OC(=O)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1513.6Semi standard non polar33892256
Allophanic acid,4TMS,isomer #1C[Si](C)(C)OC(=O)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1548.3Standard non polar33892256
Allophanic acid,4TMS,isomer #1C[Si](C)(C)OC(=O)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1527.5Standard polar33892256
Allophanic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=O)NC(=O)O[Si](C)(C)C(C)(C)C1898.5Semi standard non polar33892256
Allophanic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=O)NC(=O)O[Si](C)(C)C(C)(C)C1725.0Standard non polar33892256
Allophanic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=O)NC(=O)O[Si](C)(C)C(C)(C)C2173.4Standard polar33892256
Allophanic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)N(C(N)=O)[Si](C)(C)C(C)(C)C1779.1Semi standard non polar33892256
Allophanic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)N(C(N)=O)[Si](C)(C)C(C)(C)C1753.5Standard non polar33892256
Allophanic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)N(C(N)=O)[Si](C)(C)C(C)(C)C2133.5Standard polar33892256
Allophanic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(C(=O)NC(=O)O)[Si](C)(C)C(C)(C)C1941.5Semi standard non polar33892256
Allophanic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(C(=O)NC(=O)O)[Si](C)(C)C(C)(C)C1822.6Standard non polar33892256
Allophanic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(C(=O)NC(=O)O)[Si](C)(C)C(C)(C)C2096.2Standard polar33892256
Allophanic acid,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC(=O)N(C(=O)O)[Si](C)(C)C(C)(C)C1906.3Semi standard non polar33892256
Allophanic acid,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC(=O)N(C(=O)O)[Si](C)(C)C(C)(C)C1768.7Standard non polar33892256
Allophanic acid,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC(=O)N(C(=O)O)[Si](C)(C)C(C)(C)C1945.5Standard polar33892256
Allophanic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)NC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2118.0Semi standard non polar33892256
Allophanic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)NC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2009.3Standard non polar33892256
Allophanic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)NC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2144.6Standard polar33892256
Allophanic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=O)N(C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2075.1Semi standard non polar33892256
Allophanic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=O)N(C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1999.1Standard non polar33892256
Allophanic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=O)N(C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2020.9Standard polar33892256
Allophanic acid,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(C(=O)O)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2141.0Semi standard non polar33892256
Allophanic acid,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(C(=O)O)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2051.7Standard non polar33892256
Allophanic acid,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(C(=O)O)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2027.1Standard polar33892256
Allophanic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)N(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2352.0Semi standard non polar33892256
Allophanic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)N(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2302.3Standard non polar33892256
Allophanic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)N(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2030.0Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Allophanic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-01ox-9100000000-0724ea3ce82d201899c42016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Allophanic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Allophanic acid GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Allophanic acid GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Allophanic acid GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Allophanic acid GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Allophanic acid GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Allophanic acid GC-MS (TBDMS_1_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allophanic acid 10V, Positive-QTOFsplash10-08fr-9500000000-4e92f953c3aa401069b82016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allophanic acid 20V, Positive-QTOFsplash10-03di-9000000000-f585074d1e588e4786962016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allophanic acid 40V, Positive-QTOFsplash10-0006-9000000000-525d0d18e1d3412ce15b2016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allophanic acid 10V, Negative-QTOFsplash10-0006-9000000000-52e52d412769cc7c19232016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allophanic acid 20V, Negative-QTOFsplash10-0006-9000000000-1ef4adb6133c8bdb0c462016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allophanic acid 40V, Negative-QTOFsplash10-0006-9000000000-bbc623b118d928b4b1c02016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allophanic acid 10V, Positive-QTOFsplash10-01ox-9100000000-fab864408ccb1a3980df2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allophanic acid 20V, Positive-QTOFsplash10-01ox-9000000000-f1234afeef0a85f7ecd22021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allophanic acid 40V, Positive-QTOFsplash10-0006-9000000000-fd9f25340762315b45152021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allophanic acid 10V, Negative-QTOFsplash10-0006-9000000000-c67e19841c65a59cb07b2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allophanic acid 20V, Negative-QTOFsplash10-0006-9000000000-e5203e83944f64f6c8ca2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allophanic acid 40V, Negative-QTOFsplash10-0006-9000000000-90726b17dc36e29c52992021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, H2O, predicted)2022-08-21Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)2022-08-21Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, H2O, predicted)2022-08-21Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)2022-08-21Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, H2O, predicted)2022-08-21Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)2022-08-21Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, H2O, predicted)2022-08-21Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)2022-08-21Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, H2O, predicted)2022-08-21Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)2022-08-21Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, H2O, predicted)2022-08-21Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)2022-08-21Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, H2O, predicted)2022-08-21Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)2022-08-21Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, H2O, predicted)2022-08-21Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)2022-08-21Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, H2O, predicted)2022-08-21Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)2022-08-21Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, H2O, predicted)2022-08-21Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)2022-08-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID132943
KEGG Compound IDC01010
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkAllophanic acid
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID9889
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]