Showing metabocard for 4-sulfanylbutanoic acid (MMDBc0055539)

Record Information
Version2.0
StatusDetected and Quantified
Creation Date2022-06-17 19:58:26 UTC
Update Date2025-10-07 16:09:10 UTC
Metabolite IDMMDBc0055539
Metabolite Identification
Common Name4-sulfanylbutanoic acid
Description4-sulfanylbutanoic acid is a thiol-containing compound belonging to the class of carboxylic acids. There is limited literature available on this metabolite, indicating that further research may be necessary to fully understand its biological significance and potential applications.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x0000564323413518>


  Mrv1652306172221582D          

  7  6  0  0  0  0            999 V2000
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.2375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  3  1  0  0  0  0
M  CHG  1   6  -1
M  END
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3D MOL for #<Metabolite:0x0000564323413518>

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3D SDF for #<Metabolite:0x0000564323413518>

  Mrv1652306172221582D          

  7  6  0  0  0  0            999 V2000
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.2375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  3  1  0  0  0  0
M  CHG  1   6  -1
M  END
> <DATABASE_ID>
MMDBc0055539

> <DATABASE_NAME>
MIME

> <SMILES>
[O-]C(=O)CCCS

> <INCHI_IDENTIFIER>
InChI=1S/C4H8O2S/c5-4(6)2-1-3-7/h7H,1-3H2,(H,5,6)/p-1

> <INCHI_KEY>
DTRIDVOOPAQEEL-UHFFFAOYSA-M

> <FORMULA>
C4H7O2S

> <MOLECULAR_WEIGHT>
119.16

> <EXACT_MASS>
119.017224219

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
11.811010325238058

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-sulfanylbutanoate

> <JCHEM_LOGP>
0.7364495769999999

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.20374040023898

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.7176596919269365

> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995

> <JCHEM_REFRACTIVITY>
40.666

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
4-sulfanylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x0000564323413518>
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PDB for #<Metabolite:0x0000564323413518>
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       2.874   0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.207  -0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.206   0.770   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -1.127   0.000   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       0.206   2.310   0.000  0.00  0.00           O-1
HETATM    7  S   UNK     0       5.541   0.770   0.000  0.00  0.00           S+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    7                                                       
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    3                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END

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3D PDB for #<Metabolite:0x0000564323413518>
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SMILES for #<Metabolite:0x0000564323413518>
[O-]C(=O)CCCS
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INCHI for #<Metabolite:0x0000564323413518>
InChI=1S/C4H8O2S/c5-4(6)2-1-3-7/h7H,1-3H2,(H,5,6)/p-1
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Synonyms
ValueSource
4-MercaptobutanoateChEBI
4-MercaptobutyrateChEBI
4-SulfanylbutyrateChEBI
gamma-MercaptobutanoateChEBI
gamma-MercaptobutyrateChEBI
gamma-SulfanylbutyrateChEBI
4-Mercaptobutanoic acidGenerator
4-Mercaptobutyric acidGenerator
4-Sulfanylbutyric acidGenerator
4-SulphanylbutyrateGenerator
4-Sulphanylbutyric acidGenerator
g-MercaptobutanoateGenerator
g-Mercaptobutanoic acidGenerator
gamma-Mercaptobutanoic acidGenerator
Γ-mercaptobutanoateGenerator
Γ-mercaptobutanoic acidGenerator
g-MercaptobutyrateGenerator
g-Mercaptobutyric acidGenerator
gamma-Mercaptobutyric acidGenerator
Γ-mercaptobutyrateGenerator
Γ-mercaptobutyric acidGenerator
g-SulfanylbutyrateGenerator
g-Sulfanylbutyric acidGenerator
g-SulphanylbutyrateGenerator
g-Sulphanylbutyric acidGenerator
gamma-Sulfanylbutyric acidGenerator
gamma-SulphanylbutyrateGenerator
gamma-Sulphanylbutyric acidGenerator
Γ-sulfanylbutyrateGenerator
Γ-sulfanylbutyric acidGenerator
Γ-sulphanylbutyrateGenerator
Γ-sulphanylbutyric acidGenerator
4-Sulfanylbutanoic acidGenerator
4-SulphanylbutanoateGenerator
4-Sulphanylbutanoic acidGenerator
4-Mercaptobutyrate monopotassium saltMeSH
4-Mercaptobutyrate monosodium saltMeSH
4-Mercaptobutyrate, calcium salt (2:1)MeSH
4-Mercaptobutyrate, magnesium salt (2:1)MeSH
4-Mercaptobutyrate, parent acidMeSH
Molecular FormulaC4H7O2S
Average Mass119.16
Monoisotopic Mass119.017224219
IUPAC Name4-sulfanylbutanoate
Traditional Name4-sulfanylbutanoate
CAS Registry NumberNot Available
SMILES
[O-]C(=O)CCCS
InChI Identifier
InChI=1S/C4H8O2S/c5-4(6)2-1-3-7/h7H,1-3H2,(H,5,6)/p-1
InChI KeyDTRIDVOOPAQEEL-UHFFFAOYSA-M