Showing metabocard for Methyl butanoate (MMDBc0033679)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 04:58:38 UTC
Update Date2024-09-28 05:02:14 UTC
Metabolite IDMMDBc0033679
Metabolite Identification
Common NameMethyl butanoate
DescriptionMethyl butyrate belongs to the class of organic compounds known as organic acid methyl esters. Organic acid methyl esters are compounds containing an organic acid that is esterified with a methyl group. They have the general structure RC(=O)OR', where R= aliphatic tail or organyl group and R'=methyl group. Methyl butyrate is a very hydrophobic molecule, practically insoluble in water, and relatively neutral.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f922cbb8b70>


  Mrv1652305271900212D          

  7  6  0  0  0  0            999 V2000
   -3.0250    1.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3105    1.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5961    1.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8816    1.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1671    1.2964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5474    1.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8816    2.5339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  7  2  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f922cbb8b70>

HMDB0033890
     RDKit          3D
Methyl butyrate
 17 16  0  0  0  0  0  0  0  0999 V2000
   -2.2166    0.6893   -0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7056   -0.6638   -0.4518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4235   -1.0318    0.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6816   -0.1023   -0.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5528    0.8865   -0.8474 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9263   -0.3250    0.4826 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0466    0.4992    0.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4646    1.4142    0.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7476    1.1229   -0.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9973    0.6591    0.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5818   -0.7587   -1.5624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4729   -1.4089   -0.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1241   -2.0390   -0.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5425   -1.1386    1.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9992   -0.0717    0.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0645    1.3052    0.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0055    0.9634   -0.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  2 12  1  0
  3 13  1  0
  3 14  1  0
  7 15  1  0
  7 16  1  0
  7 17  1  0
M  END
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3D SDF for #<Metabolite:0x00007f922cbb8b70>


  Mrv1652305271900212D          

  7  6  0  0  0  0            999 V2000
   -3.0250    1.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3105    1.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5961    1.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8816    1.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1671    1.2964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5474    1.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8816    2.5339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  7  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033679

> <DATABASE_NAME>
MIME

> <SMILES>
CCCC(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C5H10O2/c1-3-4-5(6)7-2/h3-4H2,1-2H3

> <INCHI_KEY>
UUIQMZJEGPQKFD-UHFFFAOYSA-N

> <FORMULA>
C5H10O2

> <MOLECULAR_WEIGHT>
102.1317

> <EXACT_MASS>
102.068079564

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
11.328013593526935

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl butanoate

> <ALOGPS_LOGP>
1.22

> <JCHEM_LOGP>
1.0676528536666665

> <ALOGPS_LOGS>
-0.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.023872450206271

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
26.640700000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.82e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl butyrate

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x00007f922cbb8b70>

HMDB0033890
     RDKit          3D
Methyl butyrate
 17 16  0  0  0  0  0  0  0  0999 V2000
   -2.2166    0.6893   -0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7056   -0.6638   -0.4518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4235   -1.0318    0.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6816   -0.1023   -0.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5528    0.8865   -0.8474 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9263   -0.3250    0.4826 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0466    0.4992    0.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4646    1.4142    0.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7476    1.1229   -0.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9973    0.6591    0.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5818   -0.7587   -1.5624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4729   -1.4089   -0.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1241   -2.0390   -0.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5425   -1.1386    1.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9992   -0.0717    0.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0645    1.3052    0.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0055    0.9634   -0.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  2 12  1  0
  3 13  1  0
  3 14  1  0
  7 15  1  0
  7 16  1  0
  7 17  1  0
M  END
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PDB for #<Metabolite:0x00007f922cbb8b70>

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  C   UNK     0      -5.647   2.420   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.313   3.190   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.979   2.420   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.646   3.190   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -0.312   2.420   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.022   3.190   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.646   4.730   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5                                                            
CONECT    7    4                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END
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3D PDB for #<Metabolite:0x00007f922cbb8b70>

COMPND    HMDB0033890
HETATM    1  C1  UNL     1      -2.217   0.689  -0.098  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.706  -0.664  -0.452  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.423  -1.032   0.233  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.682  -0.102  -0.085  1.00  0.00           C  
HETATM    5  O1  UNL     1       0.553   0.887  -0.847  1.00  0.00           O  
HETATM    6  O2  UNL     1       1.926  -0.325   0.483  1.00  0.00           O  
HETATM    7  C5  UNL     1       3.047   0.499   0.246  1.00  0.00           C  
HETATM    8  H1  UNL     1      -1.465   1.414   0.209  1.00  0.00           H  
HETATM    9  H2  UNL     1      -2.748   1.123  -0.982  1.00  0.00           H  
HETATM   10  H3  UNL     1      -2.997   0.659   0.716  1.00  0.00           H  
HETATM   11  H4  UNL     1      -1.582  -0.759  -1.562  1.00  0.00           H  
HETATM   12  H5  UNL     1      -2.473  -1.409  -0.165  1.00  0.00           H  
HETATM   13  H6  UNL     1      -0.124  -2.039  -0.167  1.00  0.00           H  
HETATM   14  H7  UNL     1      -0.542  -1.139   1.309  1.00  0.00           H  
HETATM   15  H8  UNL     1       3.999  -0.072   0.293  1.00  0.00           H  
HETATM   16  H9  UNL     1       3.064   1.305   0.986  1.00  0.00           H  
HETATM   17  H10 UNL     1       3.006   0.963  -0.764  1.00  0.00           H  
CONECT    1    2    8    9   10
CONECT    2    3   11   12
CONECT    3    4   13   14
CONECT    4    5    5    6
CONECT    6    7
CONECT    7   15   16   17
END
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SMILES for #<Metabolite:0x00007f922cbb8b70>

CCCC(=O)OC
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INCHI for #<Metabolite:0x00007f922cbb8b70>

InChI=1S/C5H10O2/c1-3-4-5(6)7-2/h3-4H2,1-2H3
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Synonyms
ValueSource
Methyl butyric acidGenerator
Butanoic acid, methyl esterHMDB
Butyric acid, methyl esterHMDB
Methyl butanoateHMDB
Methyl ester OF butanoic acidHMDB
Methyl N-butanoateHMDB
Methyl N-butyrateHMDB
N-Butyric acid methyl esterHMDB
Methyl butanoic acidGenerator
Molecular FormulaC5H10O2
Average Mass102.1317
Monoisotopic Mass102.068079564
IUPAC Namemethyl butanoate
Traditional Namemethyl butyrate
CAS Registry Number623-42-7
SMILES
CCCC(=O)OC
InChI Identifier
InChI=1S/C5H10O2/c1-3-4-5(6)7-2/h3-4H2,1-2H3
InChI KeyUUIQMZJEGPQKFD-UHFFFAOYSA-N