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Showing metabocard for Hypotaurine (HMDB0000965)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (4) Show 4 proteinsXML
enzymes (4) Show 4 proteins
Record Information
Version5.0
StatusDetected and Quantified
Creation Date2005-11-16 15:48:42 UTC
Update Date2023-02-21 17:15:21 UTC
HMDB IDHMDB0000965
Secondary Accession Numbers
  • HMDB00965
Metabolite Identification
Common 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 exists in all living species, ranging from bacteria to humans. Within humans, hypotaurine participates in a number of enzymatic reactions. In particular, hypotaurine can be biosynthesized from cysteamine; which is catalyzed by the enzyme 2-aminoethanethiol dioxygenase. In addition, hypotaurine can be biosynthesized from 3-sulfinoalanine through its interaction with the enzyme cysteine sulfinic acid decarboxylase. In humans, hypotaurine is involved in taurine and hypotaurine metabolism.
Structure
Data?1676999721
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0000965 (Hypotaurine)


  Mrv1652305271900162D          

  6  5  0  0  0  0            999 V2000
   -0.1178   -0.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5967    0.0684    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8324    0.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3189   -0.3383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5853    0.8969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5506   -0.3459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
M  END
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3D MOL for HMDB0000965 (Hypotaurine)

HMDB0000965
     RDKit          3D
Hypotaurine
 13 12  0  0  0  0  0  0  0  0999 V2000
    2.0357    0.5711   -0.1955 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6714    0.4410   -0.7229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0203   -0.5709    0.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7028   -0.8541   -0.3195 S   0  0  0  0  0  4  0  0  0  0  0  0
   -2.3422   -1.7942    0.7017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5369    0.6289   -0.2344 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6700    1.0418   -0.8571 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3923   -0.3977    0.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2001    1.4516   -0.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6529    0.1569   -1.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0534   -0.0924    1.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5780   -1.4932    0.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5446    0.9111    0.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  1  7  1  0
  1  8  1  0
  2  9  1  0
  2 10  1  0
  3 11  1  0
  3 12  1  0
  6 13  1  0
M  END
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3D SDF for HMDB0000965 (Hypotaurine)


  Mrv1652305271900162D          

  6  5  0  0  0  0            999 V2000
   -0.1178   -0.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5967    0.0684    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8324    0.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3189   -0.3383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5853    0.8969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5506   -0.3459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0000965

> <DATABASE_NAME>
hmdb

> <SMILES>
NCCS(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C2H7NO2S/c3-1-2-6(4)5/h1-3H2,(H,4,5)

> <INCHI_KEY>
VVIUBCNYACGLLV-UHFFFAOYSA-N

> <FORMULA>
C2H7NO2S

> <MOLECULAR_WEIGHT>
109.147

> <EXACT_MASS>
109.019749163

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
10.155904259627393

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-aminoethane-1-sulfinic acid

> <ALOGPS_LOGP>
-1.19

> <JCHEM_LOGP>
-2.7011833506339884

> <ALOGPS_LOGS>
-0.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6837092025855522

> <JCHEM_PKA_STRONGEST_BASIC>
9.639469196544843

> <JCHEM_POLAR_SURFACE_AREA>
63.31999999999999

> <JCHEM_REFRACTIVITY>
23.162200000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.88e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hypotaurine

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0000965 (Hypotaurine)

HMDB0000965
     RDKit          3D
Hypotaurine
 13 12  0  0  0  0  0  0  0  0999 V2000
    2.0357    0.5711   -0.1955 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6714    0.4410   -0.7229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0203   -0.5709    0.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7028   -0.8541   -0.3195 S   0  0  0  0  0  4  0  0  0  0  0  0
   -2.3422   -1.7942    0.7017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5369    0.6289   -0.2344 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6700    1.0418   -0.8571 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3923   -0.3977    0.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2001    1.4516   -0.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6529    0.1569   -1.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0534   -0.0924    1.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5780   -1.4932    0.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5446    0.9111    0.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  1  7  1  0
  1  8  1  0
  2  9  1  0
  2 10  1  0
  3 11  1  0
  3 12  1  0
  6 13  1  0
M  END
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PDB for HMDB0000965 (Hypotaurine)

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  C   UNK     0      -0.220  -0.646   0.000  0.00  0.00           C+0
HETATM    2  S   UNK     0       1.114   0.128   0.000  0.00  0.00           S+0
HETATM    3  C   UNK     0      -1.554   0.121   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.462  -0.631   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       1.093   1.674   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0      -2.894  -0.646   0.000  0.00  0.00           N+0
CONECT    1    2    3                                                       
CONECT    2    1    4    5                                                  
CONECT    3    1    6                                                       
CONECT    4    2                                                            
CONECT    5    2                                                            
CONECT    6    3                                                            
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END
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3D PDB for HMDB0000965 (Hypotaurine)

COMPND    HMDB0000965
HETATM    1  N1  UNL     1       2.036   0.571  -0.195  1.00  0.00           N  
HETATM    2  C1  UNL     1       0.671   0.441  -0.723  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.020  -0.571   0.179  1.00  0.00           C  
HETATM    4  S1  UNL     1      -1.703  -0.854  -0.319  1.00  0.00           S  
HETATM    5  O1  UNL     1      -2.342  -1.794   0.702  1.00  0.00           O  
HETATM    6  O2  UNL     1      -2.537   0.629  -0.234  1.00  0.00           O  
HETATM    7  H1  UNL     1       2.670   1.042  -0.857  1.00  0.00           H  
HETATM    8  H2  UNL     1       2.392  -0.398   0.045  1.00  0.00           H  
HETATM    9  H3  UNL     1       0.200   1.452  -0.576  1.00  0.00           H  
HETATM   10  H4  UNL     1       0.653   0.157  -1.774  1.00  0.00           H  
HETATM   11  H5  UNL     1      -0.053  -0.092   1.200  1.00  0.00           H  
HETATM   12  H6  UNL     1       0.578  -1.493   0.226  1.00  0.00           H  
HETATM   13  H7  UNL     1      -2.545   0.911   0.712  1.00  0.00           H  
CONECT    1    2    7    8
CONECT    2    3    9   10
CONECT    3    4   11   12
CONECT    4    5    5    6
CONECT    6   13
END
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SMILES for HMDB0000965 (Hypotaurine)

NCCS(O)=O
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INCHI for HMDB0000965 (Hypotaurine)

InChI=1S/C2H7NO2S/c3-1-2-6(4)5/h1-3H2,(H,4,5)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
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
Chemical FormulaC2H7NO2S
Average Molecular Weight109.147
Monoisotopic Molecular Weight109.019749163
IUPAC Name2-aminoethane-1-sulfinic acid
Traditional Namehypotaurine
CAS Registry Number300-84-5
SMILES
NCCS(O)=O
InChI Identifier
InChI=1S/C2H7NO2S/c3-1-2-6(4)5/h1-3H2,(H,4,5)
InChI KeyVVIUBCNYACGLLV-UHFFFAOYSA-N
Chemical Taxonomy
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
Physiological effectNot Available
Disposition
Biological locationSource
Process
Naturally occurring process
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct TypeData SourceCCS Value (Å2)Reference
[M-H]-Not Available133.1http://allccs.zhulab.cn/database/detail?ID=AllCCS00002069
Predicted Molecular 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
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+118.35931661259
DarkChem[M-H]-112.25631661259
AllCCS[M+H]+126.53432859911
AllCCS[M-H]-129.48232859911
DeepCCS[M+H]+132.81330932474
DeepCCS[M-H]-130.14530932474
DeepCCS[M-2H]-166.50830932474
DeepCCS[M+Na]+140.92530932474
AllCCS[M+H]+126.532859911
AllCCS[M+H-H2O]+122.332859911
AllCCS[M+NH4]+130.532859911
AllCCS[M+Na]+131.632859911
AllCCS[M-H]-129.532859911
AllCCS[M+Na-2H]-134.232859911
AllCCS[M+HCOO]-139.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
HypotaurineNCCS(O)=O2008.4Standard polar33892256
HypotaurineNCCS(O)=O1057.9Standard non polar33892256
HypotaurineNCCS(O)=O1091.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Hypotaurine,1TMS,isomer #1C[Si](C)(C)OS(=O)CCN1209.8Semi standard non polar33892256
Hypotaurine,1TMS,isomer #1C[Si](C)(C)OS(=O)CCN1330.2Standard non polar33892256
Hypotaurine,1TMS,isomer #1C[Si](C)(C)OS(=O)CCN1878.9Standard polar33892256
Hypotaurine,1TMS,isomer #2C[Si](C)(C)NCCS(=O)O1322.5Semi standard non polar33892256
Hypotaurine,1TMS,isomer #2C[Si](C)(C)NCCS(=O)O1393.6Standard non polar33892256
Hypotaurine,1TMS,isomer #2C[Si](C)(C)NCCS(=O)O1977.0Standard polar33892256
Hypotaurine,2TMS,isomer #1C[Si](C)(C)NCCS(=O)O[Si](C)(C)C1359.8Semi standard non polar33892256
Hypotaurine,2TMS,isomer #1C[Si](C)(C)NCCS(=O)O[Si](C)(C)C1590.1Standard non polar33892256
Hypotaurine,2TMS,isomer #1C[Si](C)(C)NCCS(=O)O[Si](C)(C)C1495.3Standard polar33892256
Hypotaurine,2TMS,isomer #2C[Si](C)(C)N(CCS(=O)O)[Si](C)(C)C1515.5Semi standard non polar33892256
Hypotaurine,2TMS,isomer #2C[Si](C)(C)N(CCS(=O)O)[Si](C)(C)C1688.9Standard non polar33892256
Hypotaurine,2TMS,isomer #2C[Si](C)(C)N(CCS(=O)O)[Si](C)(C)C1812.3Standard polar33892256
Hypotaurine,3TMS,isomer #1C[Si](C)(C)OS(=O)CCN([Si](C)(C)C)[Si](C)(C)C1558.5Semi standard non polar33892256
Hypotaurine,3TMS,isomer #1C[Si](C)(C)OS(=O)CCN([Si](C)(C)C)[Si](C)(C)C1809.8Standard non polar33892256
Hypotaurine,3TMS,isomer #1C[Si](C)(C)OS(=O)CCN([Si](C)(C)C)[Si](C)(C)C1513.7Standard polar33892256
Hypotaurine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)CCN1425.6Semi standard non polar33892256
Hypotaurine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)CCN1628.1Standard non polar33892256
Hypotaurine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)CCN1958.6Standard polar33892256
Hypotaurine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NCCS(=O)O1563.3Semi standard non polar33892256
Hypotaurine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NCCS(=O)O1698.3Standard non polar33892256
Hypotaurine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NCCS(=O)O2030.7Standard polar33892256
Hypotaurine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCS(=O)O[Si](C)(C)C(C)(C)C1791.1Semi standard non polar33892256
Hypotaurine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCS(=O)O[Si](C)(C)C(C)(C)C2135.9Standard non polar33892256
Hypotaurine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCS(=O)O[Si](C)(C)C(C)(C)C1738.4Standard polar33892256
Hypotaurine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(CCS(=O)O)[Si](C)(C)C(C)(C)C1945.0Semi standard non polar33892256
Hypotaurine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(CCS(=O)O)[Si](C)(C)C(C)(C)C2172.9Standard non polar33892256
Hypotaurine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(CCS(=O)O)[Si](C)(C)C(C)(C)C1915.8Standard polar33892256
Hypotaurine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2202.8Semi standard non polar33892256
Hypotaurine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2524.2Standard non polar33892256
Hypotaurine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1873.8Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Hypotaurine GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (3 TMS)splash10-0udr-0900000000-6d1ec3a7649c0e7a704b2014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Hypotaurine GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (Non-derivatized)splash10-0f79-0900000000-468e3da761e4d86223b12014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Hypotaurine GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (3 TMS)splash10-0fki-5900000000-0569fb6d8502d22d2b7e2014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Hypotaurine GC-MS (3 TMS)splash10-0f79-0900000000-457c0f4ff1563d09a2082014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Hypotaurine EI-B (Non-derivatized)splash10-0f79-0900000000-31e0a7f3a4c3fd20ce3c2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Hypotaurine GC-EI-TOF (Non-derivatized)splash10-0udr-0900000000-6d1ec3a7649c0e7a704b2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Hypotaurine GC-EI-TOF (Non-derivatized)splash10-0f79-0900000000-468e3da761e4d86223b12017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Hypotaurine GC-EI-TOF (Non-derivatized)splash10-0fki-5900000000-0569fb6d8502d22d2b7e2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Hypotaurine GC-MS (Non-derivatized)splash10-0f79-0900000000-457c0f4ff1563d09a2082017-09-12HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Hypotaurine GC-MS (Non-derivatized) - 70eV, Positivesplash10-000x-9000000000-ebfa02ce7482006f53d12016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Hypotaurine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Hypotaurine LC-ESI-QQ (API3000, Applied Biosystems) 10V, Negative-QTOFsplash10-0a4i-2900000000-123846d2dc8e7cf971372012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Hypotaurine LC-ESI-QQ (API3000, Applied Biosystems) 20V, Negative-QTOFsplash10-03di-9000000000-6b0caea8d77740b01ec02012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Hypotaurine LC-ESI-QQ (API3000, Applied Biosystems) 30V, Negative-QTOFsplash10-03di-9000000000-a5ce3fbe0fd14222c3c82012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Hypotaurine LC-ESI-QQ (API3000, Applied Biosystems) 40V, Negative-QTOFsplash10-03di-9000000000-32fdc560d98f6fd6be252012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Hypotaurine LC-ESI-QQ (API3000, Applied Biosystems) 50V, Negative-QTOFsplash10-03di-9000000000-5d74861c832bbb4f97fc2012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Hypotaurine LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , Negative-QTOFsplash10-03di-9300000000-85302e310b341400f0792012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Hypotaurine LC-ESI-QQ , negative-QTOFsplash10-0a4i-2900000000-123846d2dc8e7cf971372017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Hypotaurine LC-ESI-QQ , negative-QTOFsplash10-03di-9000000000-6b0caea8d77740b01ec02017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Hypotaurine LC-ESI-QQ , negative-QTOFsplash10-03di-9000000000-a5ce3fbe0fd14222c3c82017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Hypotaurine LC-ESI-QQ , negative-QTOFsplash10-03di-9000000000-32fdc560d98f6fd6be252017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Hypotaurine LC-ESI-QQ , negative-QTOFsplash10-03di-9000000000-5d74861c832bbb4f97fc2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Hypotaurine LC-ESI-QTOF , negative-QTOFsplash10-03di-9300000000-85302e310b341400f0792017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Hypotaurine , negative-QTOFsplash10-03di-9200000000-dcffc1a76d64346e71072017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Hypotaurine Quattro_QQQ 10V, Positive-QTOF (Annotated)splash10-01ox-9800000000-f121cbb956b42fc5e20e2012-07-24HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Hypotaurine Quattro_QQQ 25V, Positive-QTOF (Annotated)splash10-014i-9300000000-eec8c8d22a33d4e8da3b2012-07-24HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Hypotaurine Quattro_QQQ 40V, Positive-QTOF (Annotated)splash10-014i-9200000000-f461253126e9b74c7d802012-07-24HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Hypotaurine LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive-QTOFsplash10-03di-0940100000-886905799c16b4d25a5f2012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Hypotaurine LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive-QTOFsplash10-0006-9000000000-a34ee572b02492eaefef2012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Hypotaurine LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive-QTOFsplash10-0006-9000000000-ff53f17dcba5f9b8c5072012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Hypotaurine LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive-QTOFsplash10-0a4i-0900000000-a3ccc18b5af8fddfdffa2012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Hypotaurine LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive-QTOFsplash10-004i-0920000000-9c1032a24816a62214772012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Hypotaurine LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive-QTOFsplash10-0006-9000000000-6354cd263d6d293f1d612012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Hypotaurine LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive-QTOFsplash10-0a4i-0900000000-45a36787ef1f002747352012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Hypotaurine LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive-QTOFsplash10-004i-0900000000-318c8a0e0325b2e98a062012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Hypotaurine LC-ESI-QQ (API3000, Applied Biosystems) 10V, Positive-QTOFsplash10-03di-6900000000-26d55a4c69512ce8ae792012-08-31HMDB team, MONAView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Experimental 1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, experimental)2012-12-04Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Experimental 2D NMR[1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, H2O, experimental)2012-12-05Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm (predicted from logP)
Biospecimen Locations
  • Blood
  • Feces
  • Saliva
  • Urine
Tissue Locations
  • Fibroblasts
  • Placenta
  • Prostate
  • Semen
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot Available
Normal
      Not Available
 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
SalivaDetected and Quantified0.842 +/- 1.41 uMAdult (>18 years old)Female
Normal
    • Sugimoto et al. (...
 details
SalivaDetected and Quantified0.240 +/- 0.461 uMAdult (>18 years old)Female
Normal
    • Sugimoto et al. (...
 details
SalivaDetected and Quantified0.614 +/- 0.660 uMAdult (>18 years old)Female
Normal
    • Sugimoto et al. (...
 details
UrineDetected and Quantified0.65 umol/mmol creatinineAdult (>18 years old)BothNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothBladder cancer details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB022342
KNApSAcK IDNot Available
Chemspider ID96959
KEGG Compound IDC00519
BioCyc IDHYPOTAURINE
BiGG ID35230
Wikipedia LinkHypotaurine
METLIN ID281
PubChem Compound107812
PDB IDNot Available
ChEBI ID16668
Food Biomarker OntologyNot Available
VMH IDHYPTAUR
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceOwen, Terence C.; Wilbraham, A. C. Convenient preparation and characterization of hypotaurine. Journal of the Chemical Society (1965), (Jan.), 826-7.
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Sreekumar A, Poisson LM, Rajendiran TM, Khan AP, Cao Q, Yu J, Laxman B, Mehra R, Lonigro RJ, Li Y, Nyati MK, Ahsan A, Kalyana-Sundaram S, Han B, Cao X, Byun J, Omenn GS, Ghosh D, Pennathur S, Alexander DC, Berger A, Shuster JR, Wei JT, Varambally S, Beecher C, Chinnaiyan AM: Metabolomic profiles delineate potential role for sarcosine in prostate cancer progression. Nature. 2009 Feb 12;457(7231):910-4. doi: 10.1038/nature07762. [PubMed:19212411 ]
  2. Dominy J, Eller S, Dawson R Jr: Building biosynthetic schools: reviewing compartmentation of CNS taurine synthesis. Neurochem Res. 2004 Jan;29(1):97-103. [PubMed:14992267 ]
  3. Fontana M, Pecci L, Dupre S, Cavallini D: Antioxidant properties of sulfinates: protective effect of hypotaurine on peroxynitrite-dependent damage. Neurochem Res. 2004 Jan;29(1):111-6. [PubMed:14992269 ]
  4. Pitari G, Dupre S, Spirito A, Antonini G, Amicarelli F: Hypotaurine protection on cell damage by singlet oxygen. Adv Exp Med Biol. 2000;483:157-62. [PubMed:11787593 ]
  5. Grafe F, Wohlrab W, Neubert RH, Brandsch M: Functional characterization of sodium- and chloride-dependent taurine transport in human keratinocytes. Eur J Pharm Biopharm. 2004 Mar;57(2):337-41. [PubMed:15018993 ]
  6. Krieg RC, Uihlein D, Murthum T, Endlicher E, Hausmann F, Messmann H, Knuechel R: Improving the use of 5-aminolevulinic acid (ALA)-induced protoporphyrin IX (PPIX) for the gastrointestinal tract by esterification--an in vitro study. Cell Mol Biol (Noisy-le-grand). 2002 Dec;48(8):917-23. [PubMed:12699251 ]
  7. Guerin P, Menezo Y: Hypotaurine and taurine in gamete and embryo environments: de novo synthesis via the cysteine sulfinic acid pathway in oviduct cells. Zygote. 1995 Nov;3(4):333-43. [PubMed:8730898 ]
  8. Masuoka N, Yao K, Kinuta M, Ohta J, Wakimoto M, Ubuka T: High-performance liquid chromatographic determination of taurine and hypotaurine using 3,5-dinitrobenzoyl chloride as derivatizing reagent. J Chromatogr B Biomed Appl. 1994 Oct 3;660(1):31-5. [PubMed:7858721 ]
  9. Guerin P, Guillaud J, Menezo Y: Hypotaurine in spermatozoa and genital secretions and its production by oviduct epithelial cells in vitro. Hum Reprod. 1995 Apr;10(4):866-72. [PubMed:7650134 ]
  10. Holmes RP, Goodman HO, Shihabi ZK, Jarow JP: The taurine and hypotaurine content of human semen. J Androl. 1992 May-Jun;13(3):289-92. [PubMed:1601750 ]
  11. Mahadevan MM, Trounson AO: Removal of the cumulus oophorus from the human oocyte for in vitro fertilization. Fertil Steril. 1985 Feb;43(2):263-7. [PubMed:3967784 ]
  12. Elshenawy S, Pinney SE, Stuart T, Doulias PT, Zura G, Parry S, Elovitz MA, Bennett MJ, Bansal A, Strauss JF 3rd, Ischiropoulos H, Simmons RA: The Metabolomic Signature of the Placenta in Spontaneous Preterm Birth. Int J Mol Sci. 2020 Feb 4;21(3). pii: ijms21031043. doi: 10.3390/ijms21031043. [PubMed:32033212 ]

Enzymes

Enzyme Details
1. Glutamate decarboxylase 2
General function:
Involved in carboxy-lyase activity
Specific function:
Catalyzes the production of GABA.
Gene Name:
GAD2
Uniprot ID:
Q05329
Molecular weight:
65410.77
Reactions
3-Sulfinoalanine → Hypotaurine + Carbon dioxidedetails
Enzyme Details
2. Glutamate decarboxylase 1
General function:
Involved in carboxy-lyase activity
Specific function:
Catalyzes the production of GABA.
Gene Name:
GAD1
Uniprot ID:
Q99259
Molecular weight:
66896.065
Reactions
3-Sulfinoalanine → Hypotaurine + Carbon dioxidedetails
Enzyme Details
3. Cysteine sulfinic acid decarboxylase
General function:
Involved in carboxy-lyase activity
Specific function:
Not Available
Gene Name:
CSAD
Uniprot ID:
Q9Y600
Molecular weight:
55022.79
Reactions
3-Sulfinoalanine → Hypotaurine + CO(2)details
3-Sulfinoalanine → Hypotaurine + Carbon dioxidedetails
Enzyme Details
4. 2-aminoethanethiol dioxygenase
General function:
Involved in cysteamine dioxygenase activity
Specific function:
Not Available
Gene Name:
ADO
Uniprot ID:
Q96SZ5
Molecular weight:
29750.535
Reactions
Cysteamine + Oxygen → Hypotaurinedetails