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Showing metabocard for 3-Sulfopyruvic acid (HMDB0004045)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (2) Show 2 proteinsXML
enzymes (2) Show 2 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2006-08-13 09:37:36 UTC
Update Date2023-02-21 17:16:52 UTC
HMDB IDHMDB0004045
Secondary Accession Numbers
  • HMDB0060174
  • HMDB04045
  • HMDB60174
Metabolite Identification
Common Name3-Sulfopyruvic acid
Description3-Sulfopyruvic acid, also known as 3-sulfopyruvate, belongs to the class of organic compounds known as alpha-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the adjacent carbon. A carboxyalkanesulfonic acid comprising pyruvic acid with a sulfo group attached at the C-3 position. 3-Sulfopyruvic acid is an extremely strong acidic compound (based on its pKa). 3-Sulfopyruvic acid exists in all living organisms, ranging from bacteria to humans. Outside of the human body, 3-Sulfopyruvic acid has been detected, but not quantified in, several different foods, such as yautia, nanking cherries, cloves, acerola, and strawberries. This could make 3-sulfopyruvic acid a potential biomarker for the consumption of these foods.
Structure
Data?1676999812
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0004045 (3-Sulfopyruvic acid)


  Mrv0541 02231216002D          

 10  9  0  0  0  0            999 V2000
   -0.1914   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  2  0  0  0  0
M  END
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3D MOL for HMDB0004045 (3-Sulfopyruvic acid)

HMDB0004045
     RDKit          3D
3-Sulfopyruvic acid
 14 13  0  0  0  0  0  0  0  0999 V2000
    1.6865    0.4149    1.4829 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8159    0.1553    0.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9098    0.6384   -0.4305 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7734   -0.6353   -0.3803 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8706   -0.9050   -1.6012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3700   -1.1016    0.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6378    0.1423    0.5528 S   0  0  0  0  0  6  0  0  0  0  0  0
   -1.0928    1.3770    1.2040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8065   -0.3888    1.3569 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2374    0.5545   -0.9453 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0227    1.6464   -0.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8402   -2.0274    0.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0803   -1.3705    1.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0138    1.4997   -1.1274 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  2  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
  6 12  1  0
  6 13  1  0
 10 14  1  0
M  END
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3D SDF for HMDB0004045 (3-Sulfopyruvic acid)


  Mrv0541 02231216002D          

 10  9  0  0  0  0            999 V2000
   -0.1914   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0004045

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C(=O)CS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H4O6S/c4-2(3(5)6)1-10(7,8)9/h1H2,(H,5,6)(H,7,8,9)

> <INCHI_KEY>
BUTHMSUEBYPMKJ-UHFFFAOYSA-N

> <FORMULA>
C3H4O6S

> <MOLECULAR_WEIGHT>
168.125

> <EXACT_MASS>
167.97285855

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
12.462901413194915

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-oxo-3-sulfopropanoic acid

> <ALOGPS_LOGP>
-1.54

> <JCHEM_LOGP>
-0.7366029399999999

> <ALOGPS_LOGS>
-1.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.061448891817898

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.7581956511875605

> <JCHEM_POLAR_SURFACE_AREA>
108.73999999999998

> <JCHEM_REFRACTIVITY>
28.3335

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.29e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sulfopyruvate

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0004045 (3-Sulfopyruvic acid)

HMDB0004045
     RDKit          3D
3-Sulfopyruvic acid
 14 13  0  0  0  0  0  0  0  0999 V2000
    1.6865    0.4149    1.4829 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8159    0.1553    0.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9098    0.6384   -0.4305 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7734   -0.6353   -0.3803 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8706   -0.9050   -1.6012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3700   -1.1016    0.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6378    0.1423    0.5528 S   0  0  0  0  0  6  0  0  0  0  0  0
   -1.0928    1.3770    1.2040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8065   -0.3888    1.3569 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2374    0.5545   -0.9453 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0227    1.6464   -0.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8402   -2.0274    0.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0803   -1.3705    1.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0138    1.4997   -1.1274 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  2  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
  6 12  1  0
  6 13  1  0
 10 14  1  0
M  END
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PDB for HMDB0004045 (3-Sulfopyruvic acid)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      -0.357  -1.334   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       0.976  -2.104   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.976  -3.644   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.310   0.206   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       3.644  -2.104   0.000  0.00  0.00           C+0
HETATM    7  S   UNK     0       4.977  -1.334   0.000  0.00  0.00           S+0
HETATM    8  O   UNK     0       6.311  -0.564   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       5.747  -2.667   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       4.207   0.000   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END
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3D PDB for HMDB0004045 (3-Sulfopyruvic acid)

COMPND    HMDB0004045
HETATM    1  O1  UNL     1       1.686   0.415   1.483  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.816   0.155   0.231  1.00  0.00           C  
HETATM    3  O2  UNL     1       2.910   0.638  -0.430  1.00  0.00           O  
HETATM    4  C2  UNL     1       0.773  -0.635  -0.380  1.00  0.00           C  
HETATM    5  O3  UNL     1       0.871  -0.905  -1.601  1.00  0.00           O  
HETATM    6  C3  UNL     1      -0.370  -1.102   0.434  1.00  0.00           C  
HETATM    7  S1  UNL     1      -1.638   0.142   0.553  1.00  0.00           S  
HETATM    8  O4  UNL     1      -1.093   1.377   1.204  1.00  0.00           O  
HETATM    9  O5  UNL     1      -2.806  -0.389   1.357  1.00  0.00           O  
HETATM   10  O6  UNL     1      -2.237   0.554  -0.945  1.00  0.00           O  
HETATM   11  H1  UNL     1       3.023   1.646  -0.570  1.00  0.00           H  
HETATM   12  H2  UNL     1      -0.840  -2.027   0.042  1.00  0.00           H  
HETATM   13  H3  UNL     1      -0.080  -1.370   1.488  1.00  0.00           H  
HETATM   14  H4  UNL     1      -2.014   1.500  -1.127  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   11
CONECT    4    5    5    6
CONECT    6    7   12   13
CONECT    7    8    8    9    9
CONECT    7   10
CONECT   10   14
END
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SMILES for HMDB0004045 (3-Sulfopyruvic acid)

OC(=O)C(=O)CS(O)(=O)=O
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INCHI for HMDB0004045 (3-Sulfopyruvic acid)

InChI=1S/C3H4O6S/c4-2(3(5)6)1-10(7,8)9/h1H2,(H,5,6)(H,7,8,9)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-Carboxy-2-oxoethanesulfonic acidChEBI
3-SulfopyruvateChEBI
beta-Sulfopyruvic acidChEBI
SULFopyruvATEChEBI
2-Carboxy-2-oxoethanesulfonateGenerator
2-Carboxy-2-oxoethanesulphonateGenerator
2-Carboxy-2-oxoethanesulphonic acidGenerator
3-SulphopyruvateGenerator
3-Sulphopyruvic acidGenerator
b-SulfopyruvateGenerator
b-Sulfopyruvic acidGenerator
b-SulphopyruvateGenerator
b-Sulphopyruvic acidGenerator
beta-SulfopyruvateGenerator
beta-SulphopyruvateGenerator
beta-Sulphopyruvic acidGenerator
Β-sulfopyruvateGenerator
Β-sulfopyruvic acidGenerator
Β-sulphopyruvateGenerator
Β-sulphopyruvic acidGenerator
Sulfopyruvic acidGenerator
SulphopyruvateGenerator
Sulphopyruvic acidGenerator
2-oxo-3-SulfO-propanoateHMDB
2-oxo-3-SulfO-propanoic acidHMDB
2-oxo-3-SulfopropanoateHMDB
2-oxo-3-Sulfopropanoic acidHMDB
3-SulfonatopyruvateHMDB
Chemical FormulaC3H4O6S
Average Molecular Weight168.125
Monoisotopic Molecular Weight167.97285855
IUPAC Name2-oxo-3-sulfopropanoic acid
Traditional Namesulfopyruvate
CAS Registry Number98022-26-5
SMILES
OC(=O)C(=O)CS(O)(=O)=O
InChI Identifier
InChI=1S/C3H4O6S/c4-2(3(5)6)1-10(7,8)9/h1H2,(H,5,6)(H,7,8,9)
InChI KeyBUTHMSUEBYPMKJ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alpha-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the adjacent carbon.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassKeto acids and derivatives
Sub ClassAlpha-keto acids and derivatives
Direct ParentAlpha-keto acids and derivatives
Alternative Parents
Substituents
  • Alpha-keto acid
  • Alpha-hydroxy ketone
  • Alkanesulfonic acid
  • Sulfonyl
  • Organosulfonic acid
  • Organosulfonic acid or derivatives
  • Organic sulfonic acid or derivatives
  • Ketone
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Carbonyl group
  • Organic oxide
  • Organooxygen compound
  • Organosulfur compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogP-1.701Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility12.9 g/LALOGPS
logP-1.5ALOGPS
logP-0.74ChemAxon
logS-1.1ALOGPS
pKa (Strongest Acidic)-1.8ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area108.74 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity28.33 m³·mol⁻¹ChemAxon
Polarizability12.46 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]+135.72331661259
DarkChem[M-H]-129.31331661259
DeepCCS[M+H]+128.78930932474
DeepCCS[M-H]-124.95930932474
DeepCCS[M-2H]-162.23830932474
DeepCCS[M+Na]+137.75230932474
AllCCS[M+H]+135.732859911
AllCCS[M+H-H2O]+131.832859911
AllCCS[M+NH4]+139.432859911
AllCCS[M+Na]+140.432859911
AllCCS[M-H]-125.232859911
AllCCS[M+Na-2H]-127.332859911
AllCCS[M+HCOO]-129.832859911

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, 2022.2.21 minutes32390414
Predicted by Siyang on May 30, 20229.2058 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20227.93 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid246.7 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid942.6 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid348.2 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid58.3 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid226.8 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid69.2 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid258.0 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 Acid255.4 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)769.7 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid603.3 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid41.3 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid790.3 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid214.6 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid262.1 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate685.7 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA272.1 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water392.1 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-Sulfopyruvic acidOC(=O)C(=O)CS(O)(=O)=O2662.7Standard polar33892256
3-Sulfopyruvic acidOC(=O)C(=O)CS(O)(=O)=O890.0Standard non polar33892256
3-Sulfopyruvic acidOC(=O)C(=O)CS(O)(=O)=O1469.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3-Sulfopyruvic acid,1TMS,isomer #1C[Si](C)(C)OC(=O)C(=O)CS(=O)(=O)O1508.3Semi standard non polar33892256
3-Sulfopyruvic acid,1TMS,isomer #2C[Si](C)(C)OS(=O)(=O)CC(=O)C(=O)O1590.8Semi standard non polar33892256
3-Sulfopyruvic acid,1TMS,isomer #3C[Si](C)(C)OC(=CS(=O)(=O)O)C(=O)O1647.4Semi standard non polar33892256
3-Sulfopyruvic acid,2TMS,isomer #1C[Si](C)(C)OC(=O)C(=O)CS(=O)(=O)O[Si](C)(C)C1684.3Semi standard non polar33892256
3-Sulfopyruvic acid,2TMS,isomer #1C[Si](C)(C)OC(=O)C(=O)CS(=O)(=O)O[Si](C)(C)C1677.8Standard non polar33892256
3-Sulfopyruvic acid,2TMS,isomer #1C[Si](C)(C)OC(=O)C(=O)CS(=O)(=O)O[Si](C)(C)C2145.4Standard polar33892256
3-Sulfopyruvic acid,2TMS,isomer #2C[Si](C)(C)OC(=O)C(=CS(=O)(=O)O)O[Si](C)(C)C1697.3Semi standard non polar33892256
3-Sulfopyruvic acid,2TMS,isomer #2C[Si](C)(C)OC(=O)C(=CS(=O)(=O)O)O[Si](C)(C)C1763.3Standard non polar33892256
3-Sulfopyruvic acid,2TMS,isomer #2C[Si](C)(C)OC(=O)C(=CS(=O)(=O)O)O[Si](C)(C)C2484.4Standard polar33892256
3-Sulfopyruvic acid,2TMS,isomer #3C[Si](C)(C)OC(=CS(=O)(=O)O[Si](C)(C)C)C(=O)O1800.9Semi standard non polar33892256
3-Sulfopyruvic acid,2TMS,isomer #3C[Si](C)(C)OC(=CS(=O)(=O)O[Si](C)(C)C)C(=O)O1780.1Standard non polar33892256
3-Sulfopyruvic acid,2TMS,isomer #3C[Si](C)(C)OC(=CS(=O)(=O)O[Si](C)(C)C)C(=O)O2340.4Standard polar33892256
3-Sulfopyruvic acid,3TMS,isomer #1C[Si](C)(C)OC(=O)C(=CS(=O)(=O)O[Si](C)(C)C)O[Si](C)(C)C1784.4Semi standard non polar33892256
3-Sulfopyruvic acid,3TMS,isomer #1C[Si](C)(C)OC(=O)C(=CS(=O)(=O)O[Si](C)(C)C)O[Si](C)(C)C1902.5Standard non polar33892256
3-Sulfopyruvic acid,3TMS,isomer #1C[Si](C)(C)OC(=O)C(=CS(=O)(=O)O[Si](C)(C)C)O[Si](C)(C)C2091.9Standard polar33892256
3-Sulfopyruvic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(=O)CS(=O)(=O)O1778.8Semi standard non polar33892256
3-Sulfopyruvic acid,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OS(=O)(=O)CC(=O)C(=O)O1862.2Semi standard non polar33892256
3-Sulfopyruvic acid,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=CS(=O)(=O)O)C(=O)O1906.5Semi standard non polar33892256
3-Sulfopyruvic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(=O)CS(=O)(=O)O[Si](C)(C)C(C)(C)C2146.2Semi standard non polar33892256
3-Sulfopyruvic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(=O)CS(=O)(=O)O[Si](C)(C)C(C)(C)C2248.1Standard non polar33892256
3-Sulfopyruvic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(=O)CS(=O)(=O)O[Si](C)(C)C(C)(C)C2299.0Standard polar33892256
3-Sulfopyruvic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(=CS(=O)(=O)O)O[Si](C)(C)C(C)(C)C2165.2Semi standard non polar33892256
3-Sulfopyruvic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(=CS(=O)(=O)O)O[Si](C)(C)C(C)(C)C2261.5Standard non polar33892256
3-Sulfopyruvic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(=CS(=O)(=O)O)O[Si](C)(C)C(C)(C)C2557.8Standard polar33892256
3-Sulfopyruvic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=CS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(=O)O2234.0Semi standard non polar33892256
3-Sulfopyruvic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=CS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(=O)O2309.4Standard non polar33892256
3-Sulfopyruvic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=CS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(=O)O2444.1Standard polar33892256
3-Sulfopyruvic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(=CS(=O)(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2421.2Semi standard non polar33892256
3-Sulfopyruvic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(=CS(=O)(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2651.8Standard non polar33892256
3-Sulfopyruvic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(=CS(=O)(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2370.6Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3-Sulfopyruvic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-006x-9300000000-8fb65d208d027ce471872017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Sulfopyruvic acid GC-MS (1 TMS) - 70eV, Positivesplash10-00dl-9310000000-852dd197381758581de32017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Sulfopyruvic 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 - 3-Sulfopyruvic acid 10V, Positive-QTOFsplash10-014i-0900000000-094511841526eb0408902015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Sulfopyruvic acid 20V, Positive-QTOFsplash10-0g4i-2900000000-77b615b663328d3fe5242015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Sulfopyruvic acid 40V, Positive-QTOFsplash10-006x-9500000000-bf672301532b1817de742015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Sulfopyruvic acid 10V, Negative-QTOFsplash10-014i-0900000000-4e67b7b29927799036792015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Sulfopyruvic acid 20V, Negative-QTOFsplash10-014i-3900000000-9801b0e1faeb0f73a93b2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Sulfopyruvic acid 40V, Negative-QTOFsplash10-00di-7900000000-7a1af7df6640003618462015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Sulfopyruvic acid 10V, Positive-QTOFsplash10-0udi-5900000000-8c6e190717a212c1f83b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Sulfopyruvic acid 20V, Positive-QTOFsplash10-0006-9100000000-762dfd631fed0cc2e6662021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Sulfopyruvic acid 40V, Positive-QTOFsplash10-004l-9000000000-440cd593424b9672a3c72021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Sulfopyruvic acid 10V, Negative-QTOFsplash10-014i-0900000000-62e3604ba5cc3505465b2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Sulfopyruvic acid 20V, Negative-QTOFsplash10-0089-9600000000-fad73b53a872db46f5772021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Sulfopyruvic acid 40V, Negative-QTOFsplash10-0006-9000000000-ff8f9426210041ec99882021-09-23Wishart 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 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 IDDB02156
Phenol Explorer Compound IDNot Available
FooDB IDFDB030464
KNApSAcK IDC00000764
Chemspider ID389590
KEGG Compound IDC05528
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound440717
PDB IDNot Available
ChEBI ID16894
Food Biomarker OntologyNot Available
VMH ID3SPYR
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 ]
  2. Weinstein CL, Griffith OW: Cysteinesulfonate and beta-sulfopyruvate metabolism. Partitioning between decarboxylation, transamination, and reduction pathways. J Biol Chem. 1988 Mar 15;263(8):3735-43. [PubMed:3346220 ]

Enzymes

Enzyme Details
1. Aspartate aminotransferase, cytoplasmic
General function:
Involved in transferase activity, transferring nitrogenous groups
Specific function:
Plays a key role in amino acid metabolism (By similarity).
Gene Name:
GOT1
Uniprot ID:
P17174
Molecular weight:
46247.14
Reactions
Cysteic acid + Oxoglutaric acid → 3-Sulfopyruvic acid + Glutamic aciddetails
Enzyme Details
2. Aspartate aminotransferase, mitochondrial
General function:
Involved in transferase activity, transferring nitrogenous groups
Specific function:
Catalyzes the irreversible transamination of the L-tryptophan metabolite L-kynurenine to form kynurenic acid (KA). Plays a key role in amino acid metabolism. Important for metabolite exchange between mitochondria and cytosol. Facilitates cellular uptake of long-chain free fatty acids.
Gene Name:
GOT2
Uniprot ID:
P00505
Molecular weight:
47517.285
Reactions
Cysteic acid + Oxoglutaric acid → 3-Sulfopyruvic acid + Glutamic aciddetails