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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:45:32 UTC
Update Date2023-02-21 17:24:24 UTC
HMDB IDHMDB0034830
Secondary Accession Numbers
  • HMDB34830
Metabolite Identification
Common NameAmidosulfonic acid
DescriptionAmidosulfonic acid, also known as sulfamate or sulfamidic acid, belongs to the class of inorganic compounds known as other non-metal oxides. These are inorganic compounds containing an oxygen atom of an oxidation state of -2, in which the heaviest atom bonded to the oxygen belongs to the class of 'other non-metals'. Amidosulfonic acid is a bland and fatty tasting compound. Based on a literature review a significant number of articles have been published on Amidosulfonic acid.
Structure
Data?1677000264
Synonyms
ValueSource
[S(NH2)O2(OH)]ChEBI
AmidoschwefelsaeureChEBI
Amidosulfuric acidChEBI
Aminosulfonic acidChEBI
Imidosulfonic acidChEBI
Sulfamidic acidChEBI
SulfamidsaeureChEBI
Sulfaminic acidChEBI
Sulphamic acidChEBI
Sulphamidic acidChEBI
AmidosulfateGenerator
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SulfamidateGenerator
SulphamidateGenerator
SulphamidsaeureGenerator
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Sulphaminic acidGenerator
SulfamateGenerator
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AmmateMeSH
Ammonium sulfamateMeSH
Sulfamic acid, indium (+3) saltMeSH
Sulfamic acid, magnesium salt (2:1)MeSH
Sulfamic acid, monoammonium saltMeSH
Sulfamic acid, monopotassium saltMeSH
Sulfamic acid, nickel (+2) salt (2:1)MeSH
Sulfamic acid, tin (+2) saltMeSH
Sulfamic acid, zinc (2:1) saltMeSH
7773-06-0 (mono-Ammonium salt)HMDB
AmidohydroxidodioxidosulfurHMDB
Aminosulfuric acidHMDB
JumboHMDB
Sulfamic acid, acsHMDB
Sulfamic acid, reagHMDB
Sulfuramidic acidHMDB
Amidosulfonic acidMeSH
Chemical FormulaH3NO3S
Average Molecular Weight97.094
Monoisotopic Molecular Weight96.983363657
IUPAC Namesulfamic acid
Traditional Namesulfonic acids
CAS Registry Number5329-14-6
SMILES
NS(O)(=O)=O
InChI Identifier
InChI=1S/H3NO3S/c1-5(2,3)4/h(H3,1,2,3,4)
InChI KeyIIACRCGMVDHOTQ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of inorganic compounds known as other non-metal oxides. These are inorganic compounds containing an oxygen atom of an oxidation state of -2, in which the heaviest atom bonded to the oxygen belongs to the class of 'other non-metals'.
KingdomInorganic compounds
Super ClassHomogeneous non-metal compounds
ClassOther non-metal organides
Sub ClassOther non-metal oxides
Direct ParentOther non-metal oxides
Alternative Parents
Substituents
  • Other non-metal oxide
  • Sulfuric acid monoamide
  • Inorganic oxide
Molecular FrameworkNot Available
External Descriptors
Ontology
Physiological effect
Disposition
ProcessNot Available
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point205 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility147 mg/mL at 0 °CNot Available
LogP0.10Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-1.4ChemAxon
pKa (Strongest Acidic)-1.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area80.39 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity15.31 m³·mol⁻¹ChemAxon
Polarizability6.97 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
DarkChem[M+H]+116.11231661259
DarkChem[M-H]-108.45831661259
DeepCCS[M+H]+125.50230932474
DeepCCS[M-H]-122.70530932474
DeepCCS[M-2H]-159.21230932474
DeepCCS[M+Na]+133.70130932474
AllCCS[M+H]+113.532859911
AllCCS[M+H-H2O]+109.232859911
AllCCS[M+NH4]+117.632859911
AllCCS[M+Na]+118.832859911
AllCCS[M-H]-130.032859911
AllCCS[M+Na-2H]-135.732859911
AllCCS[M+HCOO]-142.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Amidosulfonic acidNS(O)(=O)=O1993.0Standard polar33892256
Amidosulfonic acidNS(O)(=O)=O947.3Standard non polar33892256
Amidosulfonic acidNS(O)(=O)=O1281.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Amidosulfonic acid,1TMS,isomer #1C[Si](C)(C)OS(N)(=O)=O1237.5Semi standard non polar33892256
Amidosulfonic acid,1TMS,isomer #1C[Si](C)(C)OS(N)(=O)=O1036.3Standard non polar33892256
Amidosulfonic acid,1TMS,isomer #2C[Si](C)(C)NS(=O)(=O)O1306.3Semi standard non polar33892256
Amidosulfonic acid,1TMS,isomer #2C[Si](C)(C)NS(=O)(=O)O1035.4Standard non polar33892256
Amidosulfonic acid,2TMS,isomer #1C[Si](C)(C)NS(=O)(=O)O[Si](C)(C)C1317.3Semi standard non polar33892256
Amidosulfonic acid,2TMS,isomer #1C[Si](C)(C)NS(=O)(=O)O[Si](C)(C)C1196.6Standard non polar33892256
Amidosulfonic acid,2TMS,isomer #2C[Si](C)(C)N([Si](C)(C)C)S(=O)(=O)O1372.8Semi standard non polar33892256
Amidosulfonic acid,2TMS,isomer #2C[Si](C)(C)N([Si](C)(C)C)S(=O)(=O)O1237.8Standard non polar33892256
Amidosulfonic acid,3TMS,isomer #1C[Si](C)(C)OS(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C1381.6Semi standard non polar33892256
Amidosulfonic acid,3TMS,isomer #1C[Si](C)(C)OS(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C1434.0Standard non polar33892256
Amidosulfonic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(N)(=O)=O1514.2Semi standard non polar33892256
Amidosulfonic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(N)(=O)=O1380.4Standard non polar33892256
Amidosulfonic acid,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NS(=O)(=O)O1570.5Semi standard non polar33892256
Amidosulfonic acid,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NS(=O)(=O)O1349.4Standard non polar33892256
Amidosulfonic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NS(=O)(=O)O[Si](C)(C)C(C)(C)C1782.9Semi standard non polar33892256
Amidosulfonic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NS(=O)(=O)O[Si](C)(C)C(C)(C)C1771.3Standard non polar33892256
Amidosulfonic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N([Si](C)(C)C(C)(C)C)S(=O)(=O)O1840.1Semi standard non polar33892256
Amidosulfonic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N([Si](C)(C)C(C)(C)C)S(=O)(=O)O1770.8Standard non polar33892256
Amidosulfonic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2050.2Semi standard non polar33892256
Amidosulfonic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2229.0Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Amidosulfonic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0002-9000000000-b80de3cb8454bb1abeb52017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Amidosulfonic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amidosulfonic acid 10V, Positive-QTOFsplash10-0002-9000000000-efeb3d84c84231391b2f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amidosulfonic acid 20V, Positive-QTOFsplash10-0002-9000000000-040d54c18f68ee2f36462016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amidosulfonic acid 40V, Positive-QTOFsplash10-0002-9000000000-ff40a709e1e93f1f4c0c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amidosulfonic acid 10V, Negative-QTOFsplash10-0002-9000000000-89cae7eef527dd2813be2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amidosulfonic acid 20V, Negative-QTOFsplash10-0002-9000000000-2741d39506877b30d9062016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amidosulfonic acid 40V, Negative-QTOFsplash10-004i-9000000000-3f3ec45c890281a9c57c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amidosulfonic acid 10V, Positive-QTOFsplash10-0002-9000000000-c5ebf2d9e270f55717cc2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amidosulfonic acid 20V, Positive-QTOFsplash10-004j-9000000000-d8fda243c9f129b342182021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amidosulfonic acid 40V, Positive-QTOFsplash10-01t9-9000000000-6f08331e6575f7f6ee042021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amidosulfonic acid 10V, Negative-QTOFsplash10-0002-9000000000-4f7eb7b70c6f308945092021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amidosulfonic acid 20V, Negative-QTOFsplash10-0002-9000000000-4f7eb7b70c6f308945092021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amidosulfonic acid 40V, Negative-QTOFsplash10-0002-9000000000-4f7eb7b70c6f308945092021-09-22Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Blood
  • Urine
Tissue Locations
  • Kidney
  • Liver
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableNormal
      Not Available
details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableNormal
      Not Available
details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB013393
KNApSAcK IDNot Available
Chemspider ID5767
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkSulfamic_acid
METLIN IDNot Available
PubChem Compound5987
PDB IDNot Available
ChEBI ID9330
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1284941
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .