MiMeDB: Showing metabocard for urea-1-carboxylic acid (MMDBc0032925)

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2021-11-19 04:27:35 UTC

Update Date

2025-10-07 16:07:52 UTC

Metabolite ID

MMDBc0032925

Metabolite Identification

Common Name

urea-1-carboxylic acid

Description

urea-1-carboxylic acid is a carboxylic acid derivative of urea. There is limited literature available on this metabolite, indicating that further research may be needed to fully understand its biological significance and potential applications.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

Synonyms

Value	Source
Allophanate	ChEBI
Urea-1-carboxylate	ChEBI
Urea-1-carboxylic acid	Generator
Allophanic acid	ChEBI, KEGG

Molecular Formula

C₂H₄N₂O₃

Average Mass

104.0648

Monoisotopic Mass

104.022192004

IUPAC Name

carbamoylcarbamic acid

Traditional Name

allophanic acid

CAS Registry Number

625-78-5

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 Key

AVWRKZWQTYIKIY-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.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic carbonic acids and derivatives

Sub Class

Ureas

Direct Parent

Ureas

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 Framework

Aliphatic acyclic compounds

External Descriptors

ureas (CHEBI:9889 )

Functional Ontology

Not Available

Physical Properties

State

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	72 g/L	ALOGPS
logP	-1.3	ALOGPS
logP	-0.9	ChemAxon
logS	-0.16	ALOGPS
pKa (Strongest Acidic)	3.2	ChemAxon
pKa (Strongest Basic)	-9.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	92.42 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	19.56 m³·mol⁻¹	ChemAxon
Polarizability	8.04 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-01ox-9100000000-0724ea3ce82d201899c4	2016-09-22	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-08fr-9500000000-4e92f953c3aa401069b8	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-9000000000-f585074d1e588e478696	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-525d0d18e1d3412ce15b	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-9000000000-52e52d412769cc7c1923	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-9000000000-1ef4adb6133c8bdb0c46	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-bbc623b118d928b4b1c0	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-01ox-9100000000-fab864408ccb1a3980df	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01ox-9000000000-f1234afeef0a85f7ecd2	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-fd9f25340762315b4515	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-9000000000-c67e19841c65a59cb07b	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-9000000000-e5203e83944f64f6c8ca	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-90726b17dc36e29c5299	2021-10-12	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-21	View Spectrum

Chromatographic Retention Times and Retention Indices

Retention Times

Chromatography Type	Technique	Column	Deposition Date	Retention Time (s)
Liquid Chromatography	HILIC	Waters Acquity UPLC-BEH Amide column (eluted)	2025-10-24	423.7
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (eluted)	2025-10-24	348.2
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (void)	2025-10-24	41.8
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (void)	2025-10-24	252.5
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (void)	2025-10-24	273.8
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (void)	2025-10-24	377.9
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (void)	2025-10-24	532.6
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-24	795.0
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-24	847.5
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (void)	2025-10-24	246.4
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-24	425.4
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (void)	2025-10-24	272.0
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (void)	2025-10-24	68.1
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-24	384.3
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-24	671.0
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (void)	2025-10-24	139.4
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (void)	2025-10-24	358.0
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (void)	2025-10-24	718.9
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-24	601.7

Retention Indices

Chromatography Type	Peak Label	SMILES	Stationary Phase	Deposition Date	Retention Index
Gas Chromatography	urea-1-carboxylic acid_TMS_1	C[Si](C)(C)OC(=O)NC(N)=O	standard non polar	2025-10-24	2202.0
Gas Chromatography	urea-1-carboxylic acid_TMS_2	C[Si](C)(C)NC(=O)NC(=O)O	standard non polar	2025-10-24	2013.87
Gas Chromatography	urea-1-carboxylic acid_TMS_3	C[Si](C)(C)N(C(N)=O)C(=O)O	standard non polar	2025-10-24	2028.19
Gas Chromatography	urea-1-carboxylic acid_TMS_4	C[Si](C)(C)NC(=O)NC(=O)O[Si](C)(C)C	standard non polar	2025-10-24	1383.09
Gas Chromatography	urea-1-carboxylic acid_TMS_5	C[Si](C)(C)OC(=O)N(C(N)=O)[Si](C)(C)C	standard non polar	2025-10-24	2230.19
Gas Chromatography	urea-1-carboxylic acid_TMS_6	C[Si](C)(C)N(C(=O)NC(=O)O)[Si](C)(C)C	standard non polar	2025-10-24	2197.37
Gas Chromatography	urea-1-carboxylic acid_TMS_7	C[Si](C)(C)NC(=O)N(C(=O)O)[Si](C)(C)C	standard non polar	2025-10-24	1964.34
Gas Chromatography	urea-1-carboxylic acid_TMS_8	C[Si](C)(C)OC(=O)NC(=O)N([Si](C)(C)C)[Si](C)(C)C	standard non polar	2025-10-24	2050.54
Gas Chromatography	urea-1-carboxylic acid_TMS_9	C[Si](C)(C)NC(=O)N(C(=O)O[Si](C)(C)C)[Si](C)(C)C	standard non polar	2025-10-24	1934.73
Gas Chromatography	urea-1-carboxylic acid_TMS_10	C[Si](C)(C)N(C(=O)O)C(=O)N([Si](C)(C)C)[Si](C)(C)C	standard non polar	2025-10-24	1771.98
Gas Chromatography	urea-1-carboxylic acid_TMS_11	C[Si](C)(C)OC(=O)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	standard non polar	2025-10-24	2056.15
Gas Chromatography	urea-1-carboxylic acid_TMS_1	C[Si](C)(C)OC(=O)NC(N)=O	standard polar	2025-10-24	1925.33
Gas Chromatography	urea-1-carboxylic acid_TMS_2	C[Si](C)(C)NC(=O)NC(=O)O	standard polar	2025-10-24	2324.16
Gas Chromatography	urea-1-carboxylic acid_TMS_3	C[Si](C)(C)N(C(N)=O)C(=O)O	standard polar	2025-10-24	2337.98
Gas Chromatography	urea-1-carboxylic acid_TMS_4	C[Si](C)(C)NC(=O)NC(=O)O[Si](C)(C)C	standard polar	2025-10-24	2149.63
Gas Chromatography	urea-1-carboxylic acid_TMS_5	C[Si](C)(C)OC(=O)N(C(N)=O)[Si](C)(C)C	standard polar	2025-10-24	2425.98
Gas Chromatography	urea-1-carboxylic acid_TMS_6	C[Si](C)(C)N(C(=O)NC(=O)O)[Si](C)(C)C	standard polar	2025-10-24	2367.86
Gas Chromatography	urea-1-carboxylic acid_TMS_7	C[Si](C)(C)NC(=O)N(C(=O)O)[Si](C)(C)C	standard polar	2025-10-24	2077.28
Gas Chromatography	urea-1-carboxylic acid_TMS_8	C[Si](C)(C)OC(=O)NC(=O)N([Si](C)(C)C)[Si](C)(C)C	standard polar	2025-10-24	2295.76
Gas Chromatography	urea-1-carboxylic acid_TMS_9	C[Si](C)(C)NC(=O)N(C(=O)O[Si](C)(C)C)[Si](C)(C)C	standard polar	2025-10-24	2315.97
Gas Chromatography	urea-1-carboxylic acid_TMS_10	C[Si](C)(C)N(C(=O)O)C(=O)N([Si](C)(C)C)[Si](C)(C)C	standard polar	2025-10-24	2056.11
Gas Chromatography	urea-1-carboxylic acid_TMS_11	C[Si](C)(C)OC(=O)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	standard polar	2025-10-24	2036.77

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Microbial Pathways

Pathways

Not Available

Metabolic Reactions

Reactions

This table shows at most 20 reactions. For the full list of associated reactions:

See All Associated Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	4	Human feces; Human saliva	Unknown
Bacteria	Proteobacteria	1

Exposure Sources

Other Exposures

Source Type	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

HMDB0248159

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

132943

KEGG Compound ID

C01010

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Allophanic acid

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

9889

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

Not Available

General References

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 ]

Showing metabocard for urea-1-carboxylic acid (MMDBc0032925)

MOL for #<Metabolite:0x00007f2e375011c8>

3D MOL for #<Metabolite:0x00007f2e375011c8>

3D SDF for #<Metabolite:0x00007f2e375011c8>

3D-SDF for #<Metabolite:0x00007f2e375011c8>

PDB for #<Metabolite:0x00007f2e375011c8>

3D PDB for #<Metabolite:0x00007f2e375011c8>

SMILES for #<Metabolite:0x00007f2e375011c8>

INCHI for #<Metabolite:0x00007f2e375011c8>

Structure for #<Metabolite:0x00007f2e375011c8>

3D Structure for #<Metabolite:0x00007f2e375011c8>