MiMeDB: Showing metabocard for 4,4'-disulfanyldibutanoic acid (MMDBc0055543)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-17 19:58:30 UTC

Update Date

2022-08-12 20:09:24 UTC

Metabolite ID

MMDBc0055543

Metabolite Identification

Common Name

4,4'-disulfanyldibutanoic acid

Description

4,4'-dithiodibutyrate belongs to the class of organic compounds known as thia fatty acids. These are fatty acid derivatives obtained by insertion of a sulfur atom at specific positions in the chain. Based on a literature review a small amount of articles have been published on 4,4'-dithiodibutyrate.

Structure

MOL SDF PDB SMILES InChI

HEADER    PROTEIN                                 17-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-JUN-22         0                                  
HETATM    1  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.622   2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.956   3.437   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.288   3.437   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.289   2.667   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.953   2.667   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       3.286   4.977   0.000  0.00  0.00           O-1
HETATM   11  O   UNK     0      16.623   3.437   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      15.289   1.127   0.000  0.00  0.00           O-1
HETATM   13  S   UNK     0       8.621   3.437   0.000  0.00  0.00           S+0
HETATM   14  S   UNK     0       9.955   2.667   0.000  0.00  0.00           S+0
CONECT    1    3    5                                                       
CONECT    2    4    6                                                       
CONECT    3    1    7                                                       
CONECT    4    2    8                                                       
CONECT    5    1   13                                                       
CONECT    6    2   14                                                       
CONECT    7    3    9   10                                                  
CONECT    8    4   11   12                                                  
CONECT    9    7                                                            
CONECT   10    7                                                            
CONECT   11    8                                                            
CONECT   12    8                                                            
CONECT   13    5   14                                                       
CONECT   14    6   13                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

Synonyms

Value	Source
4,4'-Disulfanediyldibutyrate	ChEBI
4,4'-Dithiodibutanoate	ChEBI
4,4'-Disulfanediyldibutyric acid	Generator
4,4'-Disulphanediyldibutyrate	Generator
4,4'-Disulphanediyldibutyric acid	Generator
4,4'-Dithiodibutanoic acid	Generator
4,4'-Dithiodibutyric acid	Generator

Molecular Formula

C₈H₁₂O₄S₂

Average Mass

236.3

Monoisotopic Mass

236.018798374

IUPAC Name

4-[(3-carboxypropyl)disulfanyl]butanoate

Traditional Name

4-[(3-carboxypropyl)disulfanyl]butanoate

CAS Registry Number

Not Available

SMILES

[O-]C(=O)CCCSSCCCC([O-])=O

InChI Identifier

InChI=1S/C8H14O4S2/c9-7(10)3-1-5-13-14-6-2-4-8(11)12/h1-6H2,(H,9,10)(H,11,12)/p-2

InChI Key

YYSCJLLOWOUSHH-UHFFFAOYSA-L

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as thia fatty acids. These are fatty acid derivatives obtained by insertion of a sulfur atom at specific positions in the chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Thia fatty acids

Alternative Parents

Substituents

Thia fatty acid
Dicarboxylic acid or derivatives
Carboxylic acid salt
Organic disulfide
Dialkyldisulfide
Carboxylic acid derivative
Carboxylic acid
Sulfenyl compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Organosulfur compound
Organic anion
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
logP	1.31	ChemAxon
pKa (Strongest Acidic)	4.19	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	80.26 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	79.84 m³·mol⁻¹	ChemAxon
Polarizability	23.42 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Not Available

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0016759	4-sulfanylbutanoic acid	4,4'-disulfanyldibutanoic acid	4,4'-dithiodibutanoate disulfide reductase	Reduction	RHEA	34755880

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Actinobacteria	1	Human

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

5377922

KEGG Compound ID

Not Available

BioCyc ID

CPD-16588

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

7014867

PDB ID

Not Available

ChEBI ID

138359

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]

Showing metabocard for 4,4'-disulfanyldibutanoic acid (MMDBc0055543)

MOL for #<Metabolite:0x00007fa4b41bd450>

3D MOL for #<Metabolite:0x00007fa4b41bd450>

3D SDF for #<Metabolite:0x00007fa4b41bd450>

3D-SDF for #<Metabolite:0x00007fa4b41bd450>

PDB for #<Metabolite:0x00007fa4b41bd450>

3D PDB for #<Metabolite:0x00007fa4b41bd450>

SMILES for #<Metabolite:0x00007fa4b41bd450>

INCHI for #<Metabolite:0x00007fa4b41bd450>

Structure for #<Metabolite:0x00007fa4b41bd450>

3D Structure for #<Metabolite:0x00007fa4b41bd450>