Showing metabocard for Butanesulfonate (MMDBc0031649)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-18 01:42:51 UTC
Update Date2022-08-31 18:22:48 UTC
Metabolite IDMMDBc0031649
Metabolite Identification
Common NameButanesulfonate
DescriptionButanesulfonate is a member of the chemical class known as Sulfonic Acids. These are compounds containing the sulfonic acid group, which has the general structure RS(=O)2OH (R = H).
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x0000560bdebe2798>


  Mrv0541 08141218172D          

  8  7  0  0  0  0            999 V2000
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  8  4  1  0  0  0  0
  8  5  1  0  0  0  0
  8  6  2  0  0  0  0
  8  7  2  0  0  0  0
M  CHG  1   5  -1
M  END
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3D MOL for #<Metabolite:0x0000560bdebe2798>

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3D SDF for #<Metabolite:0x0000560bdebe2798>

  Mrv0541 08141218172D          

  8  7  0  0  0  0            999 V2000
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  8  4  1  0  0  0  0
  8  5  1  0  0  0  0
  8  6  2  0  0  0  0
  8  7  2  0  0  0  0
M  CHG  1   5  -1
M  END
> <DATABASE_ID>
MMDBc0031649

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCS([O-])(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H10O3S/c1-2-3-4-8(5,6)7/h2-4H2,1H3,(H,5,6,7)/p-1

> <INCHI_KEY>
QDHFHIQKOVNCNC-UHFFFAOYSA-M

> <FORMULA>
C4H9O3S

> <MOLECULAR_WEIGHT>
137.177

> <EXACT_MASS>
137.027239844

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
13.123510462111938

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
butane-1-sulfonate

> <ALOGPS_LOGP>
0.32

> <JCHEM_LOGP>
0.5157146633333333

> <ALOGPS_LOGS>
-0.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.8749580726627686

> <JCHEM_POLAR_SURFACE_AREA>
57.199999999999996

> <JCHEM_REFRACTIVITY>
29.407200000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.67e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-butanesulfonate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x0000560bdebe2798>
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PDB for #<Metabolite:0x0000560bdebe2798>
HEADER    PROTEIN                                 14-AUG-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-AUG-12         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O-1
HETATM    6  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM    8  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    8                                                       
CONECT    5    8                                                            
CONECT    6    8                                                            
CONECT    7    8                                                            
CONECT    8    4    5    6    7                                             
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END

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3D PDB for #<Metabolite:0x0000560bdebe2798>
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SMILES for #<Metabolite:0x0000560bdebe2798>
CCCCS([O-])(=O)=O
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INCHI for #<Metabolite:0x0000560bdebe2798>
InChI=1S/C4H10O3S/c1-2-3-4-8(5,6)7/h2-4H2,1H3,(H,5,6,7)/p-1
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Synonyms
ValueSource
1-Butanesulfonic acid (1-)ChEBI
Butan-1-sulfonatChEBI
Butane-1-sulfonate(1-)ChEBI
Butane-1-sulfonic acid (1-)ChEBI
Butane-1-sulfonic acid anionChEBI
N-Butyl-1-sulfonate (1-)ChEBI
N-ButylsulfonatanionChEBI
1-Butanesulfonate (1-)Generator
1-Butanesulphonate (1-)Generator
1-Butanesulphonic acid (1-)Generator
Butan-1-sulphonatGenerator
Butane-1-sulfonic acid(1-)Generator
Butane-1-sulphonate(1-)Generator
Butane-1-sulphonic acid(1-)Generator
Butane-1-sulfonate (1-)Generator
Butane-1-sulphonate (1-)Generator
Butane-1-sulphonic acid (1-)Generator
Butane-1-sulfonate anionGenerator
Butane-1-sulphonate anionGenerator
Butane-1-sulphonic acid anionGenerator
N-Butyl-1-sulfonic acid (1-)Generator
N-Butyl-1-sulphonate (1-)Generator
N-Butyl-1-sulphonic acid (1-)Generator
N-ButylsulphonatanionGenerator
1-Butanesulfonic acidGenerator
1-ButanesulphonateGenerator
1-Butanesulphonic acidGenerator
1-ButanesulfonateChEBI
Butanesulfonic acidGenerator
ButanesulphonateGenerator
Butanesulphonic acidGenerator
Molecular FormulaC4H9O3S
Average Mass137.177
Monoisotopic Mass137.027239844
IUPAC Namebutane-1-sulfonate
Traditional Name1-butanesulfonate
CAS Registry NumberNot Available
SMILES
CCCCS([O-])(=O)=O
InChI Identifier
InChI=1S/C4H10O3S/c1-2-3-4-8(5,6)7/h2-4H2,1H3,(H,5,6,7)/p-1
InChI KeyQDHFHIQKOVNCNC-UHFFFAOYSA-M