Showing metabocard for Methyl-2-methylpropanoate (MMDBc0033684)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 04:58:53 UTC
Update Date2022-08-31 22:37:43 UTC
Metabolite IDMMDBc0033684
Metabolite Identification
Common NameMethyl-2-methylpropanoate
DescriptionMethyl-2-methylpropanoate, also known as methyl isobutyrate and fema 2694, belongs to the class of organic compounds known as methyl esters. These are organic compounds containing a carboxyl group that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=H or organyl group and R'=methyl group. Methyl-2-methylpropanoate is an organic compound with the formula CH3O2CCH(CH3)2. Methyl-2-methylpropanoate is an apple, floral, and flower tasting compound. Methyl-2-methylpropanoate has been detected, but not quantified, in several different foods, such as fruits, herbs and spices, pineapples, pomes, and potato. This could make methyl-2-methylpropanoate a potential biomarker for the consumption of these foods.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f1214ab39e8>


  Mrv1652305271900212D          

  7  6  0  0  0  0            999 V2000
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    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
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  3  1  0  0  0  0
  7  5  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f1214ab39e8>

HMDB0031249
     RDKit          3D
Methyl isobutyrate
 17 16  0  0  0  0  0  0  0  0999 V2000
    2.7305    0.1163    0.4486 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3057   -0.0039    0.5637 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4958    0.1838   -0.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0692    0.4580   -1.6329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9602    0.0801   -0.5185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6125    1.0668    0.4253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3310   -1.3209   -0.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0765    1.0863    0.8717 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2502   -0.7488    0.8766 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9822    0.1549   -0.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3810    0.1726   -1.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3943    2.1065    0.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7036    0.8889    0.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3011    0.8000    1.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1995   -1.2709    0.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4761   -1.7772    0.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5508   -1.9926   -0.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  5 11  1  0
  6 12  1  0
  6 13  1  0
  6 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:0x00007f1214ab39e8>


  Mrv1652305271900212D          

  7  6  0  0  0  0            999 V2000
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    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
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  3  1  0  0  0  0
  7  5  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033684

> <DATABASE_NAME>
MIME

> <SMILES>
COC(=O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C5H10O2/c1-4(2)5(6)7-3/h4H,1-3H3

> <INCHI_KEY>
BHIWKHZACMWKOJ-UHFFFAOYSA-N

> <FORMULA>
C5H10O2

> <MOLECULAR_WEIGHT>
102.1317

> <EXACT_MASS>
102.068079564

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
11.18629993171118

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 2-methylpropanoate

> <ALOGPS_LOGP>
1.20

> <JCHEM_LOGP>
1.166070467

> <ALOGPS_LOGS>
-0.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.056749764182117

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
26.614200000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.46e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl isobutyrate

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x00007f1214ab39e8>

HMDB0031249
     RDKit          3D
Methyl isobutyrate
 17 16  0  0  0  0  0  0  0  0999 V2000
    2.7305    0.1163    0.4486 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3057   -0.0039    0.5637 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4958    0.1838   -0.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0692    0.4580   -1.6329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9602    0.0801   -0.5185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6125    1.0668    0.4253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3310   -1.3209   -0.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0765    1.0863    0.8717 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2502   -0.7488    0.8766 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9822    0.1549   -0.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3810    0.1726   -1.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3943    2.1065    0.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7036    0.8889    0.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3011    0.8000    1.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1995   -1.2709    0.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4761   -1.7772    0.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5508   -1.9926   -0.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  5 11  1  0
  6 12  1  0
  6 13  1  0
  6 14  1  0
  7 15  1  0
  7 16  1  0
  7 17  1  0
M  END
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PDB for #<Metabolite:0x00007f1214ab39e8>

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       3.850   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.540   2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.310  -1.334   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
CONECT    1    4                                                            
CONECT    2    4                                                            
CONECT    3    7                                                            
CONECT    4    1    2    5                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    3    5                                                       
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END
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3D PDB for #<Metabolite:0x00007f1214ab39e8>

COMPND    HMDB0031249
HETATM    1  C1  UNL     1       2.730   0.116   0.449  1.00  0.00           C  
HETATM    2  O1  UNL     1       1.306  -0.004   0.564  1.00  0.00           O  
HETATM    3  C2  UNL     1       0.496   0.184  -0.548  1.00  0.00           C  
HETATM    4  O2  UNL     1       1.069   0.458  -1.633  1.00  0.00           O  
HETATM    5  C3  UNL     1      -0.960   0.080  -0.518  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.613   1.067   0.425  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.331  -1.321  -0.036  1.00  0.00           C  
HETATM    8  H1  UNL     1       3.077   1.086   0.872  1.00  0.00           H  
HETATM    9  H2  UNL     1       3.250  -0.749   0.877  1.00  0.00           H  
HETATM   10  H3  UNL     1       2.982   0.155  -0.633  1.00  0.00           H  
HETATM   11  H4  UNL     1      -1.381   0.173  -1.534  1.00  0.00           H  
HETATM   12  H5  UNL     1      -1.394   2.107   0.162  1.00  0.00           H  
HETATM   13  H6  UNL     1      -2.704   0.889   0.376  1.00  0.00           H  
HETATM   14  H7  UNL     1      -1.301   0.800   1.468  1.00  0.00           H  
HETATM   15  H8  UNL     1      -2.200  -1.271   0.634  1.00  0.00           H  
HETATM   16  H9  UNL     1      -0.476  -1.777   0.490  1.00  0.00           H  
HETATM   17  H10 UNL     1      -1.551  -1.993  -0.917  1.00  0.00           H  
CONECT    1    2    8    9   10
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6    7   11
CONECT    6   12   13   14
CONECT    7   15   16   17
END
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SMILES for #<Metabolite:0x00007f1214ab39e8>

COC(=O)C(C)C
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INCHI for #<Metabolite:0x00007f1214ab39e8>

InChI=1S/C5H10O2/c1-4(2)5(6)7-3/h4H,1-3H3
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Synonyms
ValueSource
Methyl isobutyric acidGenerator
Methyl 2-methylpropanoateMeSH
2-Methyl-propanoic acid, methyl esterHMDB
FEMA 2694HMDB
Isobutyric acid methyl esterHMDB
Methyl 2-methylpropionateHMDB
Methyl isobutanoateHMDB
Propanoic acid, 2-methyl-, methyl esterHMDB
Molecular FormulaC5H10O2
Average Mass102.1317
Monoisotopic Mass102.068079564
IUPAC Namemethyl 2-methylpropanoate
Traditional Namemethyl isobutyrate
CAS Registry Number547-63-7
SMILES
COC(=O)C(C)C
InChI Identifier
InChI=1S/C5H10O2/c1-4(2)5(6)7-3/h4H,1-3H3
InChI KeyBHIWKHZACMWKOJ-UHFFFAOYSA-N