Showing metabocard for 4-sulfanylbutanoic acid (MMDBc0055539)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-17 19:58:26 UTC
Update Date2022-08-12 20:09:24 UTC
Metabolite IDMMDBc0055539
Metabolite Identification
Common Name4-sulfanylbutanoic acid
Description4-sulfanylbutanoate, also known as 4-mercaptobutyrate or 4-sulfanylbutyric acid, 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-sulfanylbutanoate.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fdb4c1fe080>


  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:0x00007fdb4c1fe080>

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3D SDF for #<Metabolite:0x00007fdb4c1fe080>

  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:0x00007fdb4c1fe080>
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PDB for #<Metabolite:0x00007fdb4c1fe080>
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:0x00007fdb4c1fe080>
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SMILES for #<Metabolite:0x00007fdb4c1fe080>
[O-]C(=O)CCCS
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INCHI for #<Metabolite:0x00007fdb4c1fe080>
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