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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 22:24:02 UTC

Update Date

2021-09-26 22:53:44 UTC

HMDB ID

HMDB0245317

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-Sulfamoylacetic Acid

Description

2-Sulfamoylacetic Acid, also known as 2-sulfamoylacetate, belongs to the class of organic compounds known as organosulfonamides. Organosulfonamides are compounds containing the sulfonamide functional group, an amide of sulfonic acid with the general structure R1S(=O)2N(R2)R3 (R1=alkyl, aryl; R2,R3=H, alkyl, aryl). Based on a literature review very few articles have been published on 2-Sulfamoylacetic Acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-sulfamoylacetic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Sulfamoylacetic 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

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

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-Sulfamoylacetate	Generator
2-Sulphamoylacetate	Generator
2-Sulphamoylacetic acid	Generator

Chemical Formula

C₂H₅NO₄S

Average Molecular Weight

139.13

Monoisotopic Molecular Weight

138.993928819

IUPAC Name

2-sulfamoylacetic acid

Traditional Name

sulfamoylacetic acid

CAS Registry Number

Not Available

SMILES

NS(=O)(=O)CC(O)=O

InChI Identifier

InChI=1S/C2H5NO4S/c3-8(6,7)1-2(4)5/h1H2,(H,4,5)(H2,3,6,7)

InChI Key

FUYOZIVWKHUWQX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as organosulfonamides. Organosulfonamides are compounds containing the sulfonamide functional group, an amide of sulfonic acid with the general structure R1S(=O)2N(R2)R3 (R1=alkyl, aryl; R2,R3=H, alkyl, aryl).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic sulfonic acids and derivatives

Sub Class

Organosulfonic acids and derivatives

Direct Parent

Organosulfonamides

Alternative Parents

Substituents

Organosulfonic acid amide
Organic sulfonic acid amide
Aminosulfonyl compound
Sulfonyl
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-0.98	ALOGPS
logP	-1.6	ChemAxon
logS	-0.44	ALOGPS
pKa (Strongest Acidic)	2.88	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	97.46 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	24.52 m³·mol⁻¹	ChemAxon
Polarizability	10.83 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	121.219	30932474
DeepCCS	[M-H]-	118.097	30932474
DeepCCS	[M-2H]-	154.593	30932474
DeepCCS	[M+Na]+	129.779	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Sulfamoylacetic Acid	NS(=O)(=O)CC(O)=O	2311.3	Standard polar	33892256
2-Sulfamoylacetic Acid	NS(=O)(=O)CC(O)=O	1248.0	Standard non polar	33892256
2-Sulfamoylacetic Acid	NS(=O)(=O)CC(O)=O	1538.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Sulfamoylacetic Acid,2TMS,isomer #1	C[Si](C)(C)NS(=O)(=O)CC(=O)O[Si](C)(C)C	1579.4	Semi standard non polar	33892256
2-Sulfamoylacetic Acid,2TMS,isomer #1	C[Si](C)(C)NS(=O)(=O)CC(=O)O[Si](C)(C)C	1550.3	Standard non polar	33892256
2-Sulfamoylacetic Acid,2TMS,isomer #1	C[Si](C)(C)NS(=O)(=O)CC(=O)O[Si](C)(C)C	2086.9	Standard polar	33892256
2-Sulfamoylacetic Acid,2TMS,isomer #2	C[Si](C)(C)N([Si](C)(C)C)S(=O)(=O)CC(=O)O	1587.8	Semi standard non polar	33892256
2-Sulfamoylacetic Acid,2TMS,isomer #2	C[Si](C)(C)N([Si](C)(C)C)S(=O)(=O)CC(=O)O	1551.3	Standard non polar	33892256
2-Sulfamoylacetic Acid,2TMS,isomer #2	C[Si](C)(C)N([Si](C)(C)C)S(=O)(=O)CC(=O)O	2201.6	Standard polar	33892256
2-Sulfamoylacetic Acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)CS(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C	1622.5	Semi standard non polar	33892256
2-Sulfamoylacetic Acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)CS(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C	1746.7	Standard non polar	33892256
2-Sulfamoylacetic Acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)CS(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C	2005.2	Standard polar	33892256
2-Sulfamoylacetic Acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NS(=O)(=O)CC(=O)O[Si](C)(C)C(C)(C)C	2016.2	Semi standard non polar	33892256
2-Sulfamoylacetic Acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NS(=O)(=O)CC(=O)O[Si](C)(C)C(C)(C)C	2110.8	Standard non polar	33892256
2-Sulfamoylacetic Acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NS(=O)(=O)CC(=O)O[Si](C)(C)C(C)(C)C	2220.4	Standard polar	33892256
2-Sulfamoylacetic Acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N([Si](C)(C)C(C)(C)C)S(=O)(=O)CC(=O)O	2087.5	Semi standard non polar	33892256
2-Sulfamoylacetic Acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N([Si](C)(C)C(C)(C)C)S(=O)(=O)CC(=O)O	2097.2	Standard non polar	33892256
2-Sulfamoylacetic Acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N([Si](C)(C)C(C)(C)C)S(=O)(=O)CC(=O)O	2277.8	Standard polar	33892256
2-Sulfamoylacetic Acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CS(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2281.9	Semi standard non polar	33892256
2-Sulfamoylacetic Acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CS(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2538.8	Standard non polar	33892256
2-Sulfamoylacetic Acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CS(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2267.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Sulfamoylacetic Acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4l-9000000000-faeea42a870085347e2e	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Sulfamoylacetic Acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Sulfamoylacetic Acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Sulfamoylacetic Acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Sulfamoylacetic Acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Sulfamoylacetic Acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Sulfamoylacetic Acid 10V, Positive-QTOF	splash10-004i-9300000000-158fd111d71e36980895	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Sulfamoylacetic Acid 20V, Positive-QTOF	splash10-004i-9000000000-69752065cdc4201dd599	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Sulfamoylacetic Acid 40V, Positive-QTOF	splash10-01t9-9000000000-e62c8a13ca220c38a898	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Sulfamoylacetic Acid 10V, Negative-QTOF	splash10-004r-9600000000-a395a15e2ca88ac045b1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Sulfamoylacetic Acid 20V, Negative-QTOF	splash10-004i-9000000000-63c447806be27423b8e9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Sulfamoylacetic Acid 40V, Negative-QTOF	splash10-004i-9000000000-8c80575716d367f550de	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9259107

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11083961

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

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 2-Sulfamoylacetic Acid (HMDB0245317)

MOL for HMDB0245317 (2-Sulfamoylacetic Acid)

3D MOL for HMDB0245317 (2-Sulfamoylacetic Acid)

3D SDF for HMDB0245317 (2-Sulfamoylacetic Acid)

3D-SDF for HMDB0245317 (2-Sulfamoylacetic Acid)

PDB for HMDB0245317 (2-Sulfamoylacetic Acid)

3D PDB for HMDB0245317 (2-Sulfamoylacetic Acid)

SMILES for HMDB0245317 (2-Sulfamoylacetic Acid)

INCHI for HMDB0245317 (2-Sulfamoylacetic Acid)

Structure for HMDB0245317 (2-Sulfamoylacetic Acid)

3D Structure for HMDB0245317 (2-Sulfamoylacetic Acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra