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Showing metabocard for Sulfoacetic acid (HMDB0258590)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 20:14:09 UTC
Update Date2021-09-26 23:15:35 UTC
HMDB IDHMDB0258590
Secondary Accession NumbersNone
Metabolite Identification
Common NameSulfoacetic acid
Descriptionsulfoacetic acid, also known as sulfoacetate or sulphoethanoate, 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). sulfoacetic acid exists in all living organisms, ranging from bacteria to humans. sulfoacetic acid is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review very few articles have been published on sulfoacetic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Sulfoacetic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Sulfoacetic acid is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0258590 (Sulfoacetic acid)

 
  Mrv0541 07251214032D          
 
  8  7  0  0  0  0            999 V2000
   16.4587  -11.8742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2986  -11.4159    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.7611  -11.4716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0069  -10.5308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6319  -12.2662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0621  -11.0409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0668  -11.8742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7599  -10.6271    0.0000 O   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
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
M  END
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3D MOL for HMDB0258590 (Sulfoacetic acid)

HMDB0258590
     RDKit          3D
Sulfoacetic acid
 12 11  0  0  0  0  0  0  0  0999 V2000
    1.0047    0.5076    1.6182 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2739    0.0989    0.4601 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5947    0.1482    0.0365 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2727   -0.4325   -0.4829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3628   -0.4327    0.1980 S   0  0  0  0  0  6  0  0  0  0  0  0
   -1.3987   -1.3535    1.3814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2811   -0.9910   -0.8764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8952    1.0692    0.6212 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8189    0.9194   -0.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2875    0.2109   -1.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5865   -1.4286   -0.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9012    1.6843   -0.1516 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
  5  6  2  0
  5  7  2  0
  5  8  1  0
  3  9  1  0
  4 10  1  0
  4 11  1  0
  8 12  1  0
M  END
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3D SDF for HMDB0258590 (Sulfoacetic acid)

 
  Mrv0541 07251214032D          
 
  8  7  0  0  0  0            999 V2000
   16.4587  -11.8742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2986  -11.4159    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.7611  -11.4716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0069  -10.5308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6319  -12.2662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0621  -11.0409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0668  -11.8742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7599  -10.6271    0.0000 O   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
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258590

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C2H4O5S/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H,5,6,7)

> <INCHI_KEY>
AGGIJOLULBJGTQ-UHFFFAOYSA-N

> <FORMULA>
C2H4O5S

> <MOLECULAR_WEIGHT>
140.115

> <EXACT_MASS>
139.977943928

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
10.321029064325284

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-sulfoacetic acid

> <ALOGPS_LOGP>
-1.86

> <JCHEM_LOGP>
-1.0258226076666666

> <ALOGPS_LOGS>
-0.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.9296201811886906

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.770386468067846

> <JCHEM_POLAR_SURFACE_AREA>
91.66999999999999

> <JCHEM_REFRACTIVITY>
22.9875

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.30e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sulfoacetic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0258590 (Sulfoacetic acid)

HMDB0258590
     RDKit          3D
Sulfoacetic acid
 12 11  0  0  0  0  0  0  0  0999 V2000
    1.0047    0.5076    1.6182 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2739    0.0989    0.4601 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5947    0.1482    0.0365 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2727   -0.4325   -0.4829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3628   -0.4327    0.1980 S   0  0  0  0  0  6  0  0  0  0  0  0
   -1.3987   -1.3535    1.3814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2811   -0.9910   -0.8764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8952    1.0692    0.6212 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8189    0.9194   -0.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2875    0.2109   -1.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5865   -1.4286   -0.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9012    1.6843   -0.1516 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
  5  6  2  0
  5  7  2  0
  5  8  1  0
  3  9  1  0
  4 10  1  0
  4 11  1  0
  8 12  1  0
M  END
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PDB for HMDB0258590 (Sulfoacetic acid)

HEADER    PROTEIN                                 25-JUL-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-JUL-12         0                                  
HETATM    1  C   UNK     0      30.723 -22.165   0.000  0.00  0.00           C+0
HETATM    2  S   UNK     0      32.291 -21.310   0.000  0.00  0.00           S+0
HETATM    3  C   UNK     0      29.421 -21.414   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      31.746 -19.657   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      32.913 -22.897   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      33.716 -20.610   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      28.125 -22.165   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      29.419 -19.837   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4    5    6                                             
CONECT    3    1    7    8                                                  
CONECT    4    2                                                            
CONECT    5    2                                                            
CONECT    6    2                                                            
CONECT    7    3                                                            
CONECT    8    3                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END
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3D PDB for HMDB0258590 (Sulfoacetic acid)

COMPND    HMDB0258590
HETATM    1  O1  UNL     1       1.005   0.508   1.618  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.274   0.099   0.460  1.00  0.00           C  
HETATM    3  O2  UNL     1       2.595   0.148   0.037  1.00  0.00           O  
HETATM    4  C2  UNL     1       0.273  -0.433  -0.483  1.00  0.00           C  
HETATM    5  S1  UNL     1      -1.363  -0.433   0.198  1.00  0.00           S  
HETATM    6  O3  UNL     1      -1.399  -1.354   1.381  1.00  0.00           O  
HETATM    7  O4  UNL     1      -2.281  -0.991  -0.876  1.00  0.00           O  
HETATM    8  O5  UNL     1      -1.895   1.069   0.621  1.00  0.00           O  
HETATM    9  H1  UNL     1       2.819   0.919  -0.610  1.00  0.00           H  
HETATM   10  H2  UNL     1       0.287   0.211  -1.400  1.00  0.00           H  
HETATM   11  H3  UNL     1       0.586  -1.429  -0.794  1.00  0.00           H  
HETATM   12  H4  UNL     1      -1.901   1.684  -0.152  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3    9
CONECT    4    5   10   11
CONECT    5    6    6    7    7
CONECT    5    8
CONECT    8   12
END
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SMILES for HMDB0258590 (Sulfoacetic acid)

OC(=O)CS(O)(=O)=O
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INCHI for HMDB0258590 (Sulfoacetic acid)

InChI=1S/C2H4O5S/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H,5,6,7)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-Sulfoacetic acidChEBI
SulfoacetateChEBI
Sulfoethanoic acidChEBI
Sulphoacetic acidChEBI
2-SulfoacetateGenerator
2-SulphoacetateGenerator
2-Sulphoacetic acidGenerator
SulphoacetateGenerator
SulfoethanoateGenerator
SulphoethanoateGenerator
Sulphoethanoic acidGenerator
Sulfoacetic acidGenerator, KEGG
Chemical FormulaC2H4O5S
Average Molecular Weight140.115
Monoisotopic Molecular Weight139.977943928
IUPAC Name2-sulfoacetic acid
Traditional Namesulfoacetic acid
CAS Registry NumberNot Available
SMILES
OC(=O)CS(O)(=O)=O
InChI Identifier
InChI=1S/C2H4O5S/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H,5,6,7)
InChI KeyAGGIJOLULBJGTQ-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
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Not AvailableNot 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
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
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 ID28997
KEGG Compound IDC14179
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID50519
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]