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Showing metabocard for Thiodiacetic acid (HMDB0042032)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-13 11:55:04 UTC
Update Date2023-02-21 17:29:06 UTC
HMDB IDHMDB0042032
Secondary Accession Numbers
  • HMDB42032
Metabolite Identification
Common NameThiodiacetic acid
DescriptionThiodiacetic acid, also known as 2,2'-thiobisacetate or thiodi(acetate), belongs to the class of organic compounds known as thiodiacetic acid derivatives. Thiodiacetic acid derivatives are compounds containing a thiodiacetic acid group (or esters/salts thereof) which is made up of two 2-sulfanylacetic (OC(=O)CS) acid moieties sharing their sulfur atom. Thiodiacetic acid has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make thiodiacetic acid a potential biomarker for the consumption of these foods. Thiodiacetic 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 a significant number of articles have been published on Thiodiacetic acid.
Structure
Data?1677000546
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0042032 (Thiodiacetic acid)

  Mrv1652304062013092D          

  9  8  0  0  0  0            999 V2000
   -0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    1.1270    0.0000 C   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
    1.6204    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520    1.1270    0.0000 O   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
    2.3349    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  8  4  1  0  0  0  0
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
M  END
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3D MOL for HMDB0042032 (Thiodiacetic acid)

HMDB0042032
     RDKit          3D
Thiodiacetic acid
 15 14  0  0  0  0  0  0  0  0999 V2000
   -2.7332    0.4825    1.3735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1328    0.1382    0.3317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1304    1.0038   -0.7413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4614   -1.1884    0.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2131   -1.0038    0.9539 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1840   -0.0445   -0.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5613    0.1799    0.2540 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4340   -0.7131    0.0964 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8299    1.3700    0.8827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5524    0.7885   -1.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4604   -1.5515   -0.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9885   -1.9231    0.9429 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6195    0.8673   -0.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2213   -0.6477   -1.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3960    2.2418    0.5851 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  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  3 10  1  0
  4 11  1  0
  4 12  1  0
  6 13  1  0
  6 14  1  0
  9 15  1  0
M  END
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3D SDF for HMDB0042032 (Thiodiacetic acid)

  Mrv1652304062013092D          

  9  8  0  0  0  0            999 V2000
   -0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    1.1270    0.0000 C   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
    1.6204    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520    1.1270    0.0000 O   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
    2.3349    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  8  4  1  0  0  0  0
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0042032

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H6O4S/c5-3(6)1-9-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)

> <INCHI_KEY>
UVZICZIVKIMRNE-UHFFFAOYSA-N

> <FORMULA>
C4H6O4S

> <MOLECULAR_WEIGHT>
150.153

> <EXACT_MASS>
149.99867937

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
13.225884332620964

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(carboxymethyl)sulfanyl]acetic acid

> <ALOGPS_LOGP>
-0.24

> <JCHEM_LOGP>
-0.4431216676666665

> <ALOGPS_LOGS>
-0.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.176087324046645

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.381820440875025

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
31.356099999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.66e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
thiodiglycolic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0042032 (Thiodiacetic acid)

HMDB0042032
     RDKit          3D
Thiodiacetic acid
 15 14  0  0  0  0  0  0  0  0999 V2000
   -2.7332    0.4825    1.3735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1328    0.1382    0.3317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1304    1.0038   -0.7413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4614   -1.1884    0.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2131   -1.0038    0.9539 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1840   -0.0445   -0.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5613    0.1799    0.2540 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4340   -0.7131    0.0964 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8299    1.3700    0.8827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5524    0.7885   -1.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4604   -1.5515   -0.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9885   -1.9231    0.9429 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6195    0.8673   -0.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2213   -0.6477   -1.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3960    2.2418    0.5851 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  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  3 10  1  0
  4 11  1  0
  4 12  1  0
  6 13  1  0
  6 14  1  0
  9 15  1  0
M  END
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PDB for HMDB0042032 (Thiodiacetic acid)

HEADER    PROTEIN                                 06-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-APR-20         0                                  
HETATM    1  C   UNK     0      -0.976   2.104   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.691   2.104   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.310   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.025   1.334   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -3.644   2.104   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      -2.310  -0.206   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       4.358   2.104   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       3.025  -0.206   0.000  0.00  0.00           O+0
HETATM    9  S   UNK     0       0.357   1.334   0.000  0.00  0.00           S+0
CONECT    1    3    9                                                       
CONECT    2    4    9                                                       
CONECT    3    1    5    6                                                  
CONECT    4    2    7    8                                                  
CONECT    5    3                                                            
CONECT    6    3                                                            
CONECT    7    4                                                            
CONECT    8    4                                                            
CONECT    9    1    2                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END
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3D PDB for HMDB0042032 (Thiodiacetic acid)

COMPND    HMDB0042032
HETATM    1  O1  UNL     1      -2.733   0.482   1.374  1.00  0.00           O  
HETATM    2  C1  UNL     1      -2.133   0.138   0.332  1.00  0.00           C  
HETATM    3  O2  UNL     1      -2.130   1.004  -0.741  1.00  0.00           O  
HETATM    4  C2  UNL     1      -1.461  -1.188   0.323  1.00  0.00           C  
HETATM    5  S1  UNL     1       0.213  -1.004   0.954  1.00  0.00           S  
HETATM    6  C3  UNL     1       1.184  -0.044  -0.255  1.00  0.00           C  
HETATM    7  C4  UNL     1       2.561   0.180   0.254  1.00  0.00           C  
HETATM    8  O3  UNL     1       3.434  -0.713   0.096  1.00  0.00           O  
HETATM    9  O4  UNL     1       2.830   1.370   0.883  1.00  0.00           O  
HETATM   10  H1  UNL     1      -2.552   0.788  -1.641  1.00  0.00           H  
HETATM   11  H2  UNL     1      -1.460  -1.551  -0.755  1.00  0.00           H  
HETATM   12  H3  UNL     1      -1.988  -1.923   0.943  1.00  0.00           H  
HETATM   13  H4  UNL     1       0.619   0.867  -0.476  1.00  0.00           H  
HETATM   14  H5  UNL     1       1.221  -0.648  -1.219  1.00  0.00           H  
HETATM   15  H6  UNL     1       2.396   2.242   0.585  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   10
CONECT    4    5   11   12
CONECT    5    6
CONECT    6    7   13   14
CONECT    7    8    8    9
CONECT    9   15
END
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SMILES for HMDB0042032 (Thiodiacetic acid)

OC(=O)CSCC(O)=O
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INCHI for HMDB0042032 (Thiodiacetic acid)

InChI=1S/C4H6O4S/c5-3(6)1-9-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
Chemical FormulaC4H6O4S
Average Molecular Weight150.153
Monoisotopic Molecular Weight149.99867937
IUPAC Name2-[(carboxymethyl)sulfanyl]acetic acid
Traditional Namethiodiglycolic acid
CAS Registry Number123-93-3
SMILES
OC(=O)CSCC(O)=O
InChI Identifier
InChI=1S/C4H6O4S/c5-3(6)1-9-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)
InChI KeyUVZICZIVKIMRNE-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as thiodiacetic acid derivatives. Thiodiacetic acid derivatives are compounds containing a thiodiacetic acid group (or esters/salts thereof) which is made up of two 2-sulfanylacetic (OC(=O)CS) acid moieties sharing their sulfur atom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassDicarboxylic acids and derivatives
Direct ParentThiodiacetic acid derivatives
Alternative Parents
Substituents
  • Thiodiacetic_acid
  • Fatty acid
  • Dialkylthioether
  • Sulfenyl compound
  • Thioether
  • Carboxylic acid
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Carbonyl group
  • 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 Point129 °CNot Available
Boiling Point377.00 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility400 mg/mL at 25 °CNot Available
LogP-0.780 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB111690
KNApSAcK IDNot Available
Chemspider ID29017
KEGG Compound IDC14872
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound31277
PDB IDNot Available
ChEBI ID35012
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1289041
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available