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Showing metabocard for (S)-3-Sulfonatolactate (HMDB0060176)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-05-09 21:01:34 UTC
Update Date2023-02-21 17:29:44 UTC
HMDB IDHMDB0060176
Secondary Accession Numbers
  • HMDB60176
Metabolite Identification
Common Name(S)-3-Sulfonatolactate
Description(S)-3-Sulfonatolactate, also known as (2S)-3-sulpholactate or (2S)-3-sulfolactic acid, belongs to the class of organic compounds known as alpha hydroxy acids and derivatives. These are organic compounds containing a carboxylic acid substituted with a hydroxyl group on the adjacent carbon (S)-3-Sulfonatolactate is an extremely weak basic (essentially neutral) compound (based on its pKa) (S)-3-Sulfonatolactate exists in all living organisms, ranging from bacteria to humans. These are organic compounds containing a carboxylic acid substituted with a hydroxyl group on the adjacent carbon.
Structure
Data?1677000584
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0060176 ((S)-3-Sulfonatolactate)


  Mrv0541 05091314012D          

 10  9  0  0  0  0            999 V2000
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  2  4  1  6  0  0  0
  5  3  2  0  0  0  0
  6  3  1  0  0  0  0
 10  1  1  0  0  0  0
 10  7  1  0  0  0  0
 10  8  2  0  0  0  0
 10  9  2  0  0  0  0
M  END
Download

3D MOL for HMDB0060176 ((S)-3-Sulfonatolactate)

HMDB0060176
     RDKit          3D
(S)-3-Sulfonatolactate
 16 15  0  0  0  0  0  0  0  0999 V2000
    1.9080    1.4252    0.9921 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6703    0.3924    0.3252 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3102    0.1739   -0.8814 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7070   -0.6208    0.7981 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6045   -1.6619   -0.0855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6084   -0.0275    1.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4369    0.8388   -0.0644 S   0  0  0  0  0  6  0  0  0  0  0  0
   -0.6516    2.0346   -0.5471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7325    1.3744    0.4791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7960   -0.1107   -1.3827 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2056   -0.3258   -0.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1597   -1.0405    1.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0823   -1.5680   -0.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4218    0.6675    2.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2614   -0.8480    1.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5743   -0.7034   -1.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  2  0
  7 10  1  0
  3 11  1  0
  4 12  1  1
  5 13  1  0
  6 14  1  0
  6 15  1  0
 10 16  1  0
M  END
Download

3D SDF for HMDB0060176 ((S)-3-Sulfonatolactate)


  Mrv0541 05091314012D          

 10  9  0  0  0  0            999 V2000
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  2  4  1  6  0  0  0
  5  3  2  0  0  0  0
  6  3  1  0  0  0  0
 10  1  1  0  0  0  0
 10  7  1  0  0  0  0
 10  8  2  0  0  0  0
 10  9  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060176

> <DATABASE_NAME>
hmdb

> <SMILES>
O[C@H](CS(O)(=O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H6O6S/c4-2(3(5)6)1-10(7,8)9/h2,4H,1H2,(H,5,6)(H,7,8,9)/t2-/m1/s1

> <INCHI_KEY>
CQQGIWJSICOUON-UWTATZPHSA-N

> <FORMULA>
C3H6O6S

> <MOLECULAR_WEIGHT>
170.141

> <EXACT_MASS>
169.988508614

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
13.155306994668269

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-hydroxy-3-sulfopropanoic acid

> <ALOGPS_LOGP>
-1.84

> <JCHEM_LOGP>
-1.8083467673333333

> <ALOGPS_LOGS>
-0.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.7631770716966573

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.5807364544987204

> <JCHEM_PKA_STRONGEST_BASIC>
-4.189937179589438

> <JCHEM_POLAR_SURFACE_AREA>
111.9

> <JCHEM_REFRACTIVITY>
28.777500000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.89e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(S)-3-sulfolactic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0060176 ((S)-3-Sulfonatolactate)

HMDB0060176
     RDKit          3D
(S)-3-Sulfonatolactate
 16 15  0  0  0  0  0  0  0  0999 V2000
    1.9080    1.4252    0.9921 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6703    0.3924    0.3252 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3102    0.1739   -0.8814 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7070   -0.6208    0.7981 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6045   -1.6619   -0.0855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6084   -0.0275    1.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4369    0.8388   -0.0644 S   0  0  0  0  0  6  0  0  0  0  0  0
   -0.6516    2.0346   -0.5471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7325    1.3744    0.4791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7960   -0.1107   -1.3827 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2056   -0.3258   -0.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1597   -1.0405    1.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0823   -1.5680   -0.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4218    0.6675    2.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2614   -0.8480    1.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5743   -0.7034   -1.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  2  0
  7 10  1  0
  3 11  1  0
  4 12  1  1
  5 13  1  0
  6 14  1  0
  6 15  1  0
 10 16  1  0
M  END
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PDB for HMDB0060176 ((S)-3-Sulfonatolactate)

HEADER    PROTEIN                                 09-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-MAY-13         0                                  
HETATM    1  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       0.000  -1.540   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -1.540   0.000   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       1.540   0.000   0.000  0.00  0.00           O+0
HETATM   10  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
CONECT    1    2   10                                                       
CONECT    2    1    3    4                                                  
CONECT    3    2    5    6                                                  
CONECT    4    2                                                            
CONECT    5    3                                                            
CONECT    6    3                                                            
CONECT    7   10                                                            
CONECT    8   10                                                            
CONECT    9   10                                                            
CONECT   10    1    7    8    9                                             
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END
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3D PDB for HMDB0060176 ((S)-3-Sulfonatolactate)

COMPND    HMDB0060176
HETATM    1  O1  UNL     1       1.908   1.425   0.992  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.670   0.392   0.325  1.00  0.00           C  
HETATM    3  O2  UNL     1       2.310   0.174  -0.881  1.00  0.00           O  
HETATM    4  C2  UNL     1       0.707  -0.621   0.798  1.00  0.00           C  
HETATM    5  O3  UNL     1       0.604  -1.662  -0.085  1.00  0.00           O  
HETATM    6  C3  UNL     1      -0.608  -0.028   1.219  1.00  0.00           C  
HETATM    7  S1  UNL     1      -1.437   0.839  -0.064  1.00  0.00           S  
HETATM    8  O4  UNL     1      -0.652   2.035  -0.547  1.00  0.00           O  
HETATM    9  O5  UNL     1      -2.733   1.374   0.479  1.00  0.00           O  
HETATM   10  O6  UNL     1      -1.796  -0.111  -1.383  1.00  0.00           O  
HETATM   11  H1  UNL     1       3.206  -0.326  -0.899  1.00  0.00           H  
HETATM   12  H2  UNL     1       1.160  -1.040   1.745  1.00  0.00           H  
HETATM   13  H3  UNL     1      -0.082  -1.568  -0.763  1.00  0.00           H  
HETATM   14  H4  UNL     1      -0.422   0.667   2.046  1.00  0.00           H  
HETATM   15  H5  UNL     1      -1.261  -0.848   1.556  1.00  0.00           H  
HETATM   16  H6  UNL     1      -2.574  -0.703  -1.233  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   11
CONECT    4    5    6   12
CONECT    5   13
CONECT    6    7   14   15
CONECT    7    8    8    9    9
CONECT    7   10
CONECT   10   16
END
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SMILES for HMDB0060176 ((S)-3-Sulfonatolactate)

O[C@H](CS(O)(=O)=O)C(O)=O
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INCHI for HMDB0060176 ((S)-3-Sulfonatolactate)

InChI=1S/C3H6O6S/c4-2(3(5)6)1-10(7,8)9/h2,4H,1H2,(H,5,6)(H,7,8,9)/t2-/m1/s1
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
(2S)-3-SulfolactateKegg
(2S)-3-Sulfolactic acidGenerator
(2S)-3-SulpholactateGenerator
(2S)-3-Sulpholactic acidGenerator
(S)-3-Sulfonatolactic acidGenerator
(S)-3-SulphonatolactateGenerator
(S)-3-Sulphonatolactic acidGenerator
(S)-3-SulfolactateHMDB
(S)-3-SulpholactateHMDB
(S)-3-Sulpholactic acidHMDB
Chemical FormulaC3H6O6S
Average Molecular Weight170.141
Monoisotopic Molecular Weight169.988508614
IUPAC Name(2S)-2-hydroxy-3-sulfopropanoic acid
Traditional Name(S)-3-sulfolactic acid
CAS Registry NumberNot Available
SMILES
O[C@H](CS(O)(=O)=O)C(O)=O
InChI Identifier
InChI=1S/C3H6O6S/c4-2(3(5)6)1-10(7,8)9/h2,4H,1H2,(H,5,6)(H,7,8,9)/t2-/m1/s1
InChI KeyCQQGIWJSICOUON-UWTATZPHSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alpha hydroxy acids and derivatives. These are organic compounds containing a carboxylic acid substituted with a hydroxyl group on the adjacent carbon.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassHydroxy acids and derivatives
Sub ClassAlpha hydroxy acids and derivatives
Direct ParentAlpha hydroxy acids and derivatives
Alternative Parents
Substituents
  • Alpha-hydroxy acid
  • Organic sulfonic acid or derivatives
  • Organosulfonic acid or derivatives
  • Alkanesulfonic acid
  • Sulfonyl
  • Organosulfonic acid
  • Secondary alcohol
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxide
  • Alcohol
  • Organosulfur compound
  • Organooxygen compound
  • Carbonyl group
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
DispositionNot Available
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility78.9 g/LALOGPS
logP-1.8ALOGPS
logP-1.8ChemAxon
logS-0.33ALOGPS
pKa (Strongest Acidic)-1.6ChemAxon
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area111.9 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity28.78 m³·mol⁻¹ChemAxon
Polarizability13.16 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]+136.47831661259
DarkChem[M-H]-129.97631661259
DeepCCS[M+H]+128.21230932474
DeepCCS[M-H]-124.38330932474
DeepCCS[M-2H]-161.96230932474
DeepCCS[M+Na]+137.48630932474
AllCCS[M+H]+137.332859911
AllCCS[M+H-H2O]+133.532859911
AllCCS[M+NH4]+141.032859911
AllCCS[M+Na]+142.032859911
AllCCS[M-H]-126.432859911
AllCCS[M+Na-2H]-128.732859911
AllCCS[M+HCOO]-131.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(S)-3-SulfonatolactateO[C@H](CS(O)(=O)=O)C(O)=O2584.8Standard polar33892256
(S)-3-SulfonatolactateO[C@H](CS(O)(=O)=O)C(O)=O1047.9Standard non polar33892256
(S)-3-SulfonatolactateO[C@H](CS(O)(=O)=O)C(O)=O1618.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
(S)-3-Sulfonatolactate,1TMS,isomer #1C[Si](C)(C)O[C@H](CS(=O)(=O)O)C(=O)O1540.3Semi standard non polar33892256
(S)-3-Sulfonatolactate,1TMS,isomer #2C[Si](C)(C)OC(=O)[C@H](O)CS(=O)(=O)O1513.5Semi standard non polar33892256
(S)-3-Sulfonatolactate,1TMS,isomer #3C[Si](C)(C)OS(=O)(=O)C[C@@H](O)C(=O)O1549.6Semi standard non polar33892256
(S)-3-Sulfonatolactate,2TMS,isomer #1C[Si](C)(C)OC(=O)[C@@H](CS(=O)(=O)O)O[Si](C)(C)C1621.3Semi standard non polar33892256
(S)-3-Sulfonatolactate,2TMS,isomer #2C[Si](C)(C)O[C@H](CS(=O)(=O)O[Si](C)(C)C)C(=O)O1678.3Semi standard non polar33892256
(S)-3-Sulfonatolactate,2TMS,isomer #3C[Si](C)(C)OC(=O)[C@H](O)CS(=O)(=O)O[Si](C)(C)C1642.5Semi standard non polar33892256
(S)-3-Sulfonatolactate,3TMS,isomer #1C[Si](C)(C)OC(=O)[C@@H](CS(=O)(=O)O[Si](C)(C)C)O[Si](C)(C)C1757.8Semi standard non polar33892256
(S)-3-Sulfonatolactate,3TMS,isomer #1C[Si](C)(C)OC(=O)[C@@H](CS(=O)(=O)O[Si](C)(C)C)O[Si](C)(C)C1853.3Standard non polar33892256
(S)-3-Sulfonatolactate,3TMS,isomer #1C[Si](C)(C)OC(=O)[C@@H](CS(=O)(=O)O[Si](C)(C)C)O[Si](C)(C)C2058.8Standard polar33892256
(S)-3-Sulfonatolactate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)O[C@H](CS(=O)(=O)O)C(=O)O1787.9Semi standard non polar33892256
(S)-3-Sulfonatolactate,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)[C@H](O)CS(=O)(=O)O1786.3Semi standard non polar33892256
(S)-3-Sulfonatolactate,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)OS(=O)(=O)C[C@@H](O)C(=O)O1822.2Semi standard non polar33892256
(S)-3-Sulfonatolactate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)[C@@H](CS(=O)(=O)O)O[Si](C)(C)C(C)(C)C2061.0Semi standard non polar33892256
(S)-3-Sulfonatolactate,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)O[C@H](CS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(=O)O2134.0Semi standard non polar33892256
(S)-3-Sulfonatolactate,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)[C@H](O)CS(=O)(=O)O[Si](C)(C)C(C)(C)C2093.6Semi standard non polar33892256
(S)-3-Sulfonatolactate,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)[C@@H](CS(=O)(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2375.9Semi standard non polar33892256
(S)-3-Sulfonatolactate,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)[C@@H](CS(=O)(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2697.9Standard non polar33892256
(S)-3-Sulfonatolactate,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)[C@@H](CS(=O)(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2351.7Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (S)-3-Sulfonatolactate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-ac5dfd8f0e9250dc31022017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (S)-3-Sulfonatolactate GC-MS (2 TMS) - 70eV, Positivesplash10-0072-9450000000-dcb97013486b383cdecd2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (S)-3-Sulfonatolactate 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 - (S)-3-Sulfonatolactate 10V, Positive-QTOFsplash10-0uk9-0900000000-d6e8a3e86db3d677cfd52017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-3-Sulfonatolactate 20V, Positive-QTOFsplash10-00dr-9400000000-e2ea073d69910ee542452017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-3-Sulfonatolactate 40V, Positive-QTOFsplash10-05fv-9500000000-34b231a76cf1ae0ef83a2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-3-Sulfonatolactate 10V, Negative-QTOFsplash10-001i-9300000000-61cf12226e84089a44972017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-3-Sulfonatolactate 20V, Negative-QTOFsplash10-001i-9100000000-9f4242f429a7ee7ef2bf2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-3-Sulfonatolactate 40V, Negative-QTOFsplash10-001i-9000000000-fef63dcc7cebb114eb302017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-3-Sulfonatolactate 10V, Positive-QTOFsplash10-0uki-6900000000-97600a835f7d4be50cbe2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-3-Sulfonatolactate 20V, Positive-QTOFsplash10-000y-9100000000-7e6b781b83d3e73adf5d2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-3-Sulfonatolactate 40V, Positive-QTOFsplash10-004i-9000000000-ce270c8270218035d0622021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-3-Sulfonatolactate 10V, Negative-QTOFsplash10-001i-9000000000-a6fb8cd4d3dc149be3092021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-3-Sulfonatolactate 20V, Negative-QTOFsplash10-001i-9000000000-a6fb8cd4d3dc149be3092021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-3-Sulfonatolactate 40V, Negative-QTOFsplash10-001i-9000000000-c5c98abbb0c088facff92021-10-12Wishart 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]-)2023-02-04FELIX 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 LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC11499
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound443233
PDB IDNot Available
ChEBI ID16712
Food Biomarker OntologyNot Available
VMH IDSL_L
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Thiele I, Swainston N, Fleming RM, Hoppe A, Sahoo S, Aurich MK, Haraldsdottir H, Mo ML, Rolfsson O, Stobbe MD, Thorleifsson SG, Agren R, Bolling C, Bordel S, Chavali AK, Dobson P, Dunn WB, Endler L, Hala D, Hucka M, Hull D, Jameson D, Jamshidi N, Jonsson JJ, Juty N, Keating S, Nookaew I, Le Novere N, Malys N, Mazein A, Papin JA, Price ND, Selkov E Sr, Sigurdsson MI, Simeonidis E, Sonnenschein N, Smallbone K, Sorokin A, van Beek JH, Weichart D, Goryanin I, Nielsen J, Westerhoff HV, Kell DB, Mendes P, Palsson BO: A community-driven global reconstruction of human metabolism. Nat Biotechnol. 2013 May;31(5):419-25. doi: 10.1038/nbt.2488. Epub 2013 Mar 3. [PubMed:23455439 ]