Record Information
Version1.0
Creation date2011-09-21 00:12:29 UTC
Update date2015-10-09 22:29:41 UTC
Primary IDFDB022342
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameHypotaurine
DescriptionHypotaurine belongs to the class of organic compounds known as sulfinic acids. Sulfinic acids are compounds containing a sulfinic acid functional group, with the general structure RS(=O)OH (R = organyl, not H). Hypotaurine is a very strong basic compound (based on its pKa). Hypotaurine exists in all living species, ranging from bacteria to humans.
CAS Number300-84-5
Structure
Thumb
Synonyms
SynonymSource
2-Aminoethanesulfinic acidChEBI
2-AminoethanesulfinateGenerator
2-AminoethanesulphinateGenerator
2-Aminoethanesulphinic acidGenerator
2-Amino-ethanesulfinateHMDB
2-Amino-ethanesulfinic acidHMDB
2-AminoethylsulfinateHMDB
2-Aminoethylsulfinic acidHMDB
CystaminesulfinateHMDB
Cystaminesulfinic acidHMDB
2-amino-Ethanesulfinatehmdb
2-amino-Ethanesulfinic acidhmdb
2-aminoethanesulfinatehmdb
2-aminoethanesulfinic acidhmdb
Hypotaurinehmdb
Predicted Properties
PropertyValueSource
Water Solubility38.8 g/LALOGPS
logP-1.2ALOGPS
logP-2.7ChemAxon
logS-0.45ALOGPS
pKa (Strongest Acidic)1.68ChemAxon
pKa (Strongest Basic)9.64ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area63.32 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity23.16 m³·mol⁻¹ChemAxon
Polarizability10.16 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC2H7NO2S
IUPAC name2-aminoethane-1-sulfinic acid
InChI IdentifierInChI=1S/C2H7NO2S/c3-1-2-6(4)5/h1-3H2,(H,4,5)
InChI KeyVVIUBCNYACGLLV-UHFFFAOYSA-N
Isomeric SMILESNCCS(O)=O
Average Molecular Weight109.147
Monoisotopic Molecular Weight109.019749163
Classification
Description Belongs to the class of organic compounds known as sulfinic acids. Sulfinic acids are compounds containing a sulfinic acid functional group, with the general structure RS(=O)OH (R = organyl, not H).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassSulfinic acids and derivatives
Sub ClassSulfinic acids
Direct ParentSulfinic acids
Alternative Parents
Substituents
  • Sulfinic acid
  • Alkanesulfinic acid
  • Alkanesulfinic acid or derivatives
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Primary amine
  • Organosulfur compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Amine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Source:

Biological location:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MSHypotaurine, 3 TMS, GC-MS Spectrumsplash10-0udr-0900000000-6d1ec3a7649c0e7a704bSpectrum
GC-MSHypotaurine, non-derivatized, GC-MS Spectrumsplash10-0f79-0900000000-468e3da761e4d86223b1Spectrum
GC-MSHypotaurine, 3 TMS, GC-MS Spectrumsplash10-0fki-5900000000-0569fb6d8502d22d2b7eSpectrum
GC-MSHypotaurine, 3 TMS, GC-MS Spectrumsplash10-0f79-0900000000-457c0f4ff1563d09a208Spectrum
GC-MSHypotaurine, non-derivatized, GC-MS Spectrumsplash10-0f79-0900000000-31e0a7f3a4c3fd20ce3cSpectrum
GC-MSHypotaurine, non-derivatized, GC-MS Spectrumsplash10-0udr-0900000000-6d1ec3a7649c0e7a704bSpectrum
GC-MSHypotaurine, non-derivatized, GC-MS Spectrumsplash10-0f79-0900000000-468e3da761e4d86223b1Spectrum
GC-MSHypotaurine, non-derivatized, GC-MS Spectrumsplash10-0fki-5900000000-0569fb6d8502d22d2b7eSpectrum
GC-MSHypotaurine, non-derivatized, GC-MS Spectrumsplash10-0f79-0900000000-457c0f4ff1563d09a208Spectrum
Predicted GC-MSHypotaurine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-000x-9000000000-ebfa02ce7482006f53d1Spectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)splash10-01ox-9800000000-f121cbb956b42fc5e20eSpectrum
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)splash10-014i-9300000000-eec8c8d22a33d4e8da3bSpectrum
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)splash10-014i-9200000000-f461253126e9b74c7d80Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positivesplash10-03di-0940100000-886905799c16b4d25a5fSpectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positivesplash10-0006-9000000000-a34ee572b02492eaefefSpectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positivesplash10-0006-9000000000-ff53f17dcba5f9b8c507Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positivesplash10-0a4i-0900000000-a3ccc18b5af8fddfdffaSpectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positivesplash10-004i-0920000000-9c1032a24816a6221477Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positivesplash10-0006-9000000000-6354cd263d6d293f1d61Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positivesplash10-0a4i-0900000000-45a36787ef1f00274735Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positivesplash10-004i-0900000000-318c8a0e0325b2e98a06Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, Negativesplash10-0a4i-2900000000-123846d2dc8e7cf97137Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, Negativesplash10-03di-9000000000-6b0caea8d77740b01ec0Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, Negativesplash10-03di-9000000000-a5ce3fbe0fd14222c3c8Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, Negativesplash10-03di-9000000000-32fdc560d98f6fd6be25Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 50V, Negativesplash10-03di-9000000000-5d74861c832bbb4f97fcSpectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, Positivesplash10-03di-6900000000-26d55a4c69512ce8ae79Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, Positivesplash10-014i-9100000000-8fec2539fc653f7bc4d7Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, Positivesplash10-014i-9000000000-6efe1a9b61e6af3e4d54Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, Positivesplash10-014i-9000000000-519623b6e74aa699cb3bSpectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 50V, Positivesplash10-014i-9000000000-6f298f33310e539b113fSpectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , Positivesplash10-03di-0900000000-6f2416e3d3c5aa1f0fffSpectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , Negativesplash10-03di-9300000000-85302e310b341400f079Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03dl-6900000000-b26fa2070e91be8f8792Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9200000000-2252807899b1b8ebfc8eSpectrum
NMR
TypeDescriptionView
1D NMR1H NMR SpectrumSpectrum
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
2D NMR[1H,13C] 2D NMR SpectrumSpectrum
ChemSpider ID96959
ChEMBL IDCHEMBL1256480
KEGG Compound IDC00519
Pubchem Compound ID107812
Pubchem Substance IDNot Available
ChEBI ID16668
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB00965
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG ID35230
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
Enzymes
NameGene NameUniProt ID
Glutamate decarboxylase 2GAD2Q05329
Glutamate decarboxylase 1GAD1Q99259
Cysteine sulfinic acid decarboxylaseCSADQ9Y600
Pathways
NameSMPDB LinkKEGG Link
Taurine and Hypotaurine MetabolismSMP00021 map00430
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference