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Showing metabocard for 2-Hydroxyethanesulfonate (HMDB0003903)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2006-08-13 07:01:17 UTC
Update Date2023-02-21 17:16:50 UTC
HMDB IDHMDB0003903
Secondary Accession Numbers
  • HMDB03903
Metabolite Identification
Common Name2-Hydroxyethanesulfonate
Description2-Hydroxyethanesulfonate (also known as 2-Hydroxyethanesulfonic acid or isethionic acid) is an organosulfur compound containing a short chain alkane sulfonate linked to a hydroxyl group. It is a water-soluble liquid used in the manufacture of mild, biodegradable, and high-foaming anionic surfactants. These surfactants provide gentle cleansing and a soft skin feel. 2-Hydroxyethanesulfonate forms a colourless, syrupy, and strongly acidic liquid that can form detergents with oleic acid. 2-Hydroxyethanesulfonate is frequently used in the industrial production of taurine. Mammals are also able to endogenously synthesize 2-hydroxyethanesulfonate via taurine through a possible enzymatic deamination process (PMID: 14490797 ). 2-Hydroxyethanesulfonate can be found in both human plasma and urine (PMID: 1159536 , PMID: 6066118 ). Higher plasma levels of 2-hydroxyethanesulfonate have been shown to be protective against type 2 diabetes.
Structure
Data?1676999810
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0003903 (2-Hydroxyethanesulfonate)

      
  Mrv1652312111717162D          

  7  6  0  0  0  0            999 V2000
   25.0343   -8.8817    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   24.3198   -9.2942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.1777   -8.4692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6218   -8.1672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.4468   -9.5961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.7488   -8.4692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4633   -8.8817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  3  7  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
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3D MOL for HMDB0003903 (2-Hydroxyethanesulfonate)

HMDB0003903
     RDKit          3D
2-Hydroxyethanesulfonate
 13 12  0  0  0  0  0  0  0  0999 V2000
    0.4514    1.5087    1.1403 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0061    0.8367   -0.0748 S   0  0  0  0  0  6  0  0  0  0  0  0
    0.8325    1.6967   -1.3098 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6274    0.5043    0.2102 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1670   -0.7017   -0.3405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3077   -0.4927   -0.6061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5439    0.2841   -1.7213 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7134   -0.3723    0.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2524   -1.3386    0.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6597   -1.2471   -1.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7407   -0.0100    0.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7651   -1.4936   -0.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3525    0.8255   -1.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  1  0
  6 11  1  0
  6 12  1  0
  7 13  1  0
M  END
Download

3D SDF for HMDB0003903 (2-Hydroxyethanesulfonate)

      
  Mrv1652312111717162D          

  7  6  0  0  0  0            999 V2000
   25.0343   -8.8817    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   24.3198   -9.2942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.1777   -8.4692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6218   -8.1672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.4468   -9.5961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.7488   -8.4692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4633   -8.8817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  3  7  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0003903

> <DATABASE_NAME>
hmdb

> <SMILES>
OCCS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C2H6O4S/c3-1-2-7(4,5)6/h3H,1-2H2,(H,4,5,6)

> <INCHI_KEY>
SUMDYPCJJOFFON-UHFFFAOYSA-N

> <FORMULA>
C2H6O4S

> <MOLECULAR_WEIGHT>
126.132

> <EXACT_MASS>
125.99867937

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
10.432092149920027

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxyethane-1-sulfonic acid

> <ALOGPS_LOGP>
-2.17

> <JCHEM_LOGP>
-2.909391904223454

> <ALOGPS_LOGS>
-0.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.11989502666312

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.443707513577011

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8786483116308847

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
22.947599999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.03e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium isethionate

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0003903 (2-Hydroxyethanesulfonate)

HMDB0003903
     RDKit          3D
2-Hydroxyethanesulfonate
 13 12  0  0  0  0  0  0  0  0999 V2000
    0.4514    1.5087    1.1403 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0061    0.8367   -0.0748 S   0  0  0  0  0  6  0  0  0  0  0  0
    0.8325    1.6967   -1.3098 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6274    0.5043    0.2102 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1670   -0.7017   -0.3405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3077   -0.4927   -0.6061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5439    0.2841   -1.7213 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7134   -0.3723    0.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2524   -1.3386    0.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6597   -1.2471   -1.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7407   -0.0100    0.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7651   -1.4936   -0.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3525    0.8255   -1.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  1  0
  6 11  1  0
  6 12  1  0
  7 13  1  0
M  END
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PDB for HMDB0003903 (2-Hydroxyethanesulfonate)

HEADER    PROTEIN                                 11-DEC-17   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-DEC-17         0                                  
HETATM    1  S   UNK     0      46.731 -16.579   0.000  0.00  0.00           S+0
HETATM    2  O   UNK     0      45.397 -17.349   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      50.732 -15.809   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      45.961 -15.245   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      47.501 -17.913   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      48.064 -15.809   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      49.398 -16.579   0.000  0.00  0.00           C+0
CONECT    1    2    4    5    6                                             
CONECT    2    1                                                            
CONECT    3    7                                                            
CONECT    4    1                                                            
CONECT    5    1                                                            
CONECT    6    1    7                                                       
CONECT    7    3    6                                                       
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END
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3D PDB for HMDB0003903 (2-Hydroxyethanesulfonate)

COMPND    HMDB0003903
HETATM    1  O1  UNL     1       0.451   1.509   1.140  1.00  0.00           O  
HETATM    2  S1  UNL     1       1.006   0.837  -0.075  1.00  0.00           S  
HETATM    3  O2  UNL     1       0.833   1.697  -1.310  1.00  0.00           O  
HETATM    4  O3  UNL     1       2.627   0.504   0.210  1.00  0.00           O  
HETATM    5  C1  UNL     1       0.167  -0.702  -0.340  1.00  0.00           C  
HETATM    6  C2  UNL     1      -1.308  -0.493  -0.606  1.00  0.00           C  
HETATM    7  O4  UNL     1      -1.544   0.284  -1.721  1.00  0.00           O  
HETATM    8  H1  UNL     1       2.713  -0.372   0.679  1.00  0.00           H  
HETATM    9  H2  UNL     1       0.252  -1.339   0.564  1.00  0.00           H  
HETATM   10  H3  UNL     1       0.660  -1.247  -1.169  1.00  0.00           H  
HETATM   11  H4  UNL     1      -1.741  -0.010   0.289  1.00  0.00           H  
HETATM   12  H5  UNL     1      -1.765  -1.494  -0.735  1.00  0.00           H  
HETATM   13  H6  UNL     1      -2.353   0.826  -1.535  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    3    4    5
CONECT    4    8
CONECT    5    6    9   10
CONECT    6    7   11   12
CONECT    7   13
END
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SMILES for HMDB0003903 (2-Hydroxyethanesulfonate)

OCCS(O)(=O)=O
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INCHI for HMDB0003903 (2-Hydroxyethanesulfonate)

InChI=1S/C2H6O4S/c3-1-2-7(4,5)6/h3H,1-2H2,(H,4,5,6)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-Hydroxyethane-1-sulfonic acidChEBI
2-Hydroxyethanesulfonic acidChEBI
2-Hydroxyethylsulfonic acidChEBI
beta-Hydroxyethanesulfonic acidChEBI
Isethionic acidKegg
IsethionateKegg
2-Hydroxyethane-1-sulfonateGenerator
2-Hydroxyethane-1-sulphonateGenerator
2-Hydroxyethane-1-sulphonic acidGenerator
2-HydroxyethanesulphonateGenerator
2-Hydroxyethanesulphonic acidGenerator
2-HydroxyethylsulfonateGenerator
2-HydroxyethylsulphonateGenerator
2-Hydroxyethylsulphonic acidGenerator
b-HydroxyethanesulfonateGenerator
b-Hydroxyethanesulfonic acidGenerator
b-HydroxyethanesulphonateGenerator
b-Hydroxyethanesulphonic acidGenerator
beta-HydroxyethanesulfonateGenerator
beta-HydroxyethanesulphonateGenerator
beta-Hydroxyethanesulphonic acidGenerator
Β-hydroxyethanesulfonateGenerator
Β-hydroxyethanesulfonic acidGenerator
Β-hydroxyethanesulphonateGenerator
Β-hydroxyethanesulphonic acidGenerator
(2-Hydroxyethyl)sulfonateHMDB
(2-Hydroxyethyl)sulfonic acidHMDB
EthanolsulfonateHMDB
Ethanolsulfonic acidHMDB
HydroxyethylsulfonateHMDB
Hydroxyethylsulfonic acidHMDB, MeSH
Isethionic acid sodium saltHMDB
Kyselina isethionovaHMDB
Potassium 2-hydroxyethanesulfonateHMDB
Potassium isethionateHMDB
Sodium 2-hydroxyethanesulfonateHMDB
Sodium 2-hydroxyethyl sulfonateHMDB
Sodium beta-hydroxyethanesulfonateHMDB
Sodium isethionateHMDB, MeSH
Isethionate, sodiumMeSH, HMDB
Acid, isethionicMeSH, HMDB
Isethionic acid monopotassium saltMeSH, HMDB
Isethionic acid monosodium saltMeSH, HMDB
Acid, hydroxyethylsulfonicMeSH, HMDB
Isethionic acid monoammonium saltMeSH, HMDB
2-HydroxyethanesulfonateGenerator
Chemical FormulaC2H6O4S
Average Molecular Weight126.132
Monoisotopic Molecular Weight125.99867937
IUPAC Name2-hydroxyethane-1-sulfonic acid
Traditional Namesodium isethionate
CAS Registry Number107-36-8
SMILES
OCCS(O)(=O)=O
InChI Identifier
InChI=1S/C2H6O4S/c3-1-2-7(4,5)6/h3H,1-2H2,(H,4,5,6)
InChI KeySUMDYPCJJOFFON-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as organosulfonic acids. Organosulfonic acids are compounds containing the sulfonic acid group, which has the general structure RS(=O)2OH (R is not a hydrogen atom).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic sulfonic acids and derivatives
Sub ClassOrganosulfonic acids and derivatives
Direct ParentOrganosulfonic acids
Alternative Parents
Substituents
  • Alkanesulfonic acid
  • Sulfonyl
  • Organosulfonic acid
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Primary alcohol
  • Organosulfur compound
  • Organooxygen compound
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point< 25 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility1000 mg/mLNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility103 g/LALOGPS
logP-2.2ALOGPS
logP-2.9ChemAxon
logS-0.09ALOGPS
pKa (Strongest Acidic)-1.4ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area74.6 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity22.95 m³·mol⁻¹ChemAxon
Polarizability10.43 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]+123.59131661259
DarkChem[M-H]-115.79331661259
DeepCCS[M+H]+131.14230932474
DeepCCS[M-H]-128.34230932474
DeepCCS[M-2H]-164.66530932474
DeepCCS[M+Na]+139.31430932474
AllCCS[M+H]+130.032859911
AllCCS[M+H-H2O]+125.832859911
AllCCS[M+NH4]+133.932859911
AllCCS[M+Na]+135.032859911
AllCCS[M-H]-126.132859911
AllCCS[M+Na-2H]-130.032859911
AllCCS[M+HCOO]-134.332859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.2.02 minutes32390414
Predicted by Siyang on May 30, 20228.67 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20226.21 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid271.2 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid785.2 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid336.9 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid58.6 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid227.2 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid65.4 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid267.2 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid237.1 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)752.2 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid573.5 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid37.0 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid719.1 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid212.1 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid277.5 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate619.8 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA280.5 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water329.9 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-HydroxyethanesulfonateOCCS(O)(=O)=O2339.4Standard polar33892256
2-HydroxyethanesulfonateOCCS(O)(=O)=O841.9Standard non polar33892256
2-HydroxyethanesulfonateOCCS(O)(=O)=O1276.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Hydroxyethanesulfonate,1TMS,isomer #1C[Si](C)(C)OCCS(=O)(=O)O1365.9Semi standard non polar33892256
2-Hydroxyethanesulfonate,1TMS,isomer #2C[Si](C)(C)OS(=O)(=O)CCO1332.9Semi standard non polar33892256
2-Hydroxyethanesulfonate,2TMS,isomer #1C[Si](C)(C)OCCS(=O)(=O)O[Si](C)(C)C1463.7Semi standard non polar33892256
2-Hydroxyethanesulfonate,2TMS,isomer #1C[Si](C)(C)OCCS(=O)(=O)O[Si](C)(C)C1366.4Standard non polar33892256
2-Hydroxyethanesulfonate,2TMS,isomer #1C[Si](C)(C)OCCS(=O)(=O)O[Si](C)(C)C1729.4Standard polar33892256
2-Hydroxyethanesulfonate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCCS(=O)(=O)O1628.6Semi standard non polar33892256
2-Hydroxyethanesulfonate,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OS(=O)(=O)CCO1601.0Semi standard non polar33892256
2-Hydroxyethanesulfonate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCCS(=O)(=O)O[Si](C)(C)C(C)(C)C1895.9Semi standard non polar33892256
2-Hydroxyethanesulfonate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCCS(=O)(=O)O[Si](C)(C)C(C)(C)C1932.4Standard non polar33892256
2-Hydroxyethanesulfonate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCCS(=O)(=O)O[Si](C)(C)C(C)(C)C1926.6Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Hydroxyethanesulfonate GC-MS (Non-derivatized) - 70eV, Positivesplash10-000y-9100000000-91c2f22c70185fb5bafe2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Hydroxyethanesulfonate GC-MS (1 TMS) - 70eV, Positivesplash10-00dj-9300000000-7f0eccc0156cbd7e5b232017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Hydroxyethanesulfonate 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 - 2-Hydroxyethanesulfonate LC-ESI-QQ , negative-QTOFsplash10-004i-0900000000-b8df238a554a2725a4d62017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Hydroxyethanesulfonate LC-ESI-QQ , negative-QTOFsplash10-004i-6900000000-c72536efb4cfd09b27592017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Hydroxyethanesulfonate LC-ESI-QQ , negative-QTOFsplash10-001i-9000000000-61473ee5b4612e7ca2732017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Hydroxyethanesulfonate LC-ESI-QQ , negative-QTOFsplash10-001i-9000000000-d85e73096201062faad22017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Hydroxyethanesulfonate LC-ESI-QQ , negative-QTOFsplash10-004i-9000000000-ce44d57a4275daa8f5632017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Hydroxyethanesulfonate 40V, Negative-QTOFsplash10-004i-9000000000-981a5a0ee1738f6dd44b2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Hydroxyethanesulfonate 20V, Negative-QTOFsplash10-0002-9000000000-2bcca3d457e8f9197dda2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Hydroxyethanesulfonate 10V, Negative-QTOFsplash10-0002-9300000000-620379edca41de90b8d32021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxyethanesulfonate 10V, Positive-QTOFsplash10-056r-0900000000-f83dca3bb4164fb39fc22015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxyethanesulfonate 20V, Positive-QTOFsplash10-054k-8900000000-111dba10014f3cc5c4032015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxyethanesulfonate 40V, Positive-QTOFsplash10-056r-9300000000-5cc44eb483ce09d495102015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxyethanesulfonate 10V, Negative-QTOFsplash10-00e9-6900000000-c1573e4b7aa0acf670182015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxyethanesulfonate 20V, Negative-QTOFsplash10-0089-9600000000-894c171421adedc823bb2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxyethanesulfonate 40V, Negative-QTOFsplash10-001i-9000000000-b8c542a1a77eb7a6a1912015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxyethanesulfonate 10V, Negative-QTOFsplash10-00di-0900000000-6b3e5cddcb84b830073f2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxyethanesulfonate 20V, Negative-QTOFsplash10-001i-9000000000-a6fb8cd4d3dc149be3092021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxyethanesulfonate 40V, Negative-QTOFsplash10-001i-9000000000-d1be4ea1280b92cdc8d62021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxyethanesulfonate 10V, Positive-QTOFsplash10-0059-5900000000-946a0582ff1c22137b292021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxyethanesulfonate 20V, Positive-QTOFsplash10-03ea-9200000000-1efad064df378bad76b12021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxyethanesulfonate 40V, Positive-QTOFsplash10-03di-9000000000-2c4a3db8921d94d7f5262021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart 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
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedAdult (>18 years old)BothAsthma details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB023245
KNApSAcK IDNot Available
Chemspider ID7578
KEGG Compound IDC05123
BioCyc IDCPD-3745
BiGG IDNot Available
Wikipedia LinkIsethionic_acid
METLIN ID6987
PubChem Compound7866
PDB IDNot Available
ChEBI ID1157
Food Biomarker OntologyNot Available
VMH IDISETAC
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceChen, Zhiwen; Liao, Xiangxu; Qian, Weiqiang; et al. Process for preparation of hydroxyalkanesulfonic acids for plating solutions. Faming Zhuanli Shenqing Gongkai Shuomingshu (1990), 6 pp.
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. Kersten A, Althaus C, Seitz HM, Pfahl HG, Sundmacher R: [Bilateral microsporidial keratitis in an HIV-positive patient with AIDS stage infection]. Klin Monbl Augenheilkd. 1998 Jun;212(6):476-9. [PubMed:9715470 ]
  2. Gronwald W, Klein MS, Zeltner R, Schulze BD, Reinhold SW, Deutschmann M, Immervoll AK, Boger CA, Banas B, Eckardt KU, Oefner PJ: Detection of autosomal dominant polycystic kidney disease by NMR spectroscopic fingerprinting of urine. Kidney Int. 2011 Jun;79(11):1244-53. doi: 10.1038/ki.2011.30. Epub 2011 Mar 9. [PubMed:21389975 ]
  3. READ WO, WELTY JD: Synthesis of taurine and isethionic acid by dog heart slices. J Biol Chem. 1962 May;237:1521-2. [PubMed:14490797 ]
  4. Sturman JA, Hepner GW, Hofmann AF, Thomas PJ: Metabolism of [35S]taurine in man. J Nutr. 1975 Sep;105(9):1206-14. [PubMed:1159536 ]
  5. Jacobsen JG, Collins LL, Smith LH Jr: Urinary excretion of isethionic acid in man. Nature. 1967 Jun 17;214(5094):1247-8. [PubMed:6066118 ]