Showing metabocard for Methyl hexanoate (MMDBc0033383)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 04:46:19 UTC
Update Date2024-09-29 04:22:16 UTC
Metabolite IDMMDBc0033383
Metabolite Identification
Common NameMethyl hexanoate
DescriptionMethyl hexanoate, also known as methyl caproate or methyl hexoic acid, belongs to the class of organic compounds known as fatty acid methyl esters. Fatty acid methyl esters are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=fatty aliphatic tail or organyl group and R'=methyl group. Methyl hexanoate is a very hydrophobic molecule, practically insoluble in water, and relatively neutral.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f91ffb61988>


  Mrv1652303202019012D          

  9  8  0  0  0  0            999 V2000
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  2  1  0  0  0  0
  9  7  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f91ffb61988>

HMDB0035238
     RDKit          3D
Methyl hexanoate
 23 22  0  0  0  0  0  0  0  0999 V2000
    2.7666    0.6574    0.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3175    1.0433    0.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6011    0.9633   -1.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6335   -0.4376   -1.5898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0251   -1.4361   -0.6613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4624   -1.0508   -0.4383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3504   -1.2941   -1.2925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8529   -0.4083    0.7289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2130   -0.0598    0.9070 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9778   -0.3415    0.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3916    1.3743    0.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1366    0.6280   -0.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7838    0.4202    1.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2225    2.0992    0.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0925    1.6406   -1.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4359    1.2855   -0.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6511   -0.7763   -1.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0600   -0.4358   -2.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0348   -2.4094   -1.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5141   -1.5327    0.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4811    0.0743    1.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8721   -0.8757    0.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4207    0.8720    0.3339 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  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  9 21  1  0
  9 22  1  0
  9 23  1  0
M  END
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3D SDF for #<Metabolite:0x00007f91ffb61988>


  Mrv1652303202019012D          

  9  8  0  0  0  0            999 V2000
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  2  1  0  0  0  0
  9  7  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033383

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCCC(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C7H14O2/c1-3-4-5-6-7(8)9-2/h3-6H2,1-2H3

> <INCHI_KEY>
NUKZAGXMHTUAFE-UHFFFAOYSA-N

> <FORMULA>
C7H14O2

> <MOLECULAR_WEIGHT>
130.1849

> <EXACT_MASS>
130.099379692

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
15.273001681417906

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl hexanoate

> <ALOGPS_LOGP>
2.38

> <JCHEM_LOGP>
1.9567901836666666

> <ALOGPS_LOGS>
-1.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.023980600564143

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
35.8427

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.24e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl hexanoate

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x00007f91ffb61988>

HMDB0035238
     RDKit          3D
Methyl hexanoate
 23 22  0  0  0  0  0  0  0  0999 V2000
    2.7666    0.6574    0.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3175    1.0433    0.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6011    0.9633   -1.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6335   -0.4376   -1.5898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0251   -1.4361   -0.6613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4624   -1.0508   -0.4383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3504   -1.2941   -1.2925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8529   -0.4083    0.7289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2130   -0.0598    0.9070 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9778   -0.3415    0.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3916    1.3743    0.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1366    0.6280   -0.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7838    0.4202    1.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2225    2.0992    0.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0925    1.6406   -1.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4359    1.2855   -0.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6511   -0.7763   -1.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0600   -0.4358   -2.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0348   -2.4094   -1.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5141   -1.5327    0.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4811    0.0743    1.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8721   -0.8757    0.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4207    0.8720    0.3339 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  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  9 21  1  0
  9 22  1  0
  9 23  1  0
M  END
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PDB for #<Metabolite:0x00007f91ffb61988>

HEADER    PROTEIN                                 20-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-MAR-20         0                                  
HETATM    1  C   UNK     0       1.953   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.288   3.437   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       8.621   4.977   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       9.955   2.667   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    9                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    2    7                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END
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3D PDB for #<Metabolite:0x00007f91ffb61988>

COMPND    HMDB0035238
HETATM    1  C1  UNL     1       2.767   0.657   0.202  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.318   1.043   0.302  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.601   0.963  -1.013  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.633  -0.438  -1.590  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.025  -1.436  -0.661  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.462  -1.051  -0.438  1.00  0.00           C  
HETATM    7  O1  UNL     1      -2.350  -1.294  -1.293  1.00  0.00           O  
HETATM    8  O2  UNL     1      -1.853  -0.408   0.729  1.00  0.00           O  
HETATM    9  C7  UNL     1      -3.213  -0.060   0.907  1.00  0.00           C  
HETATM   10  H1  UNL     1       2.978  -0.342   0.646  1.00  0.00           H  
HETATM   11  H2  UNL     1       3.392   1.374   0.781  1.00  0.00           H  
HETATM   12  H3  UNL     1       3.137   0.628  -0.840  1.00  0.00           H  
HETATM   13  H4  UNL     1       0.784   0.420   1.075  1.00  0.00           H  
HETATM   14  H5  UNL     1       1.222   2.099   0.661  1.00  0.00           H  
HETATM   15  H6  UNL     1       1.092   1.641  -1.734  1.00  0.00           H  
HETATM   16  H7  UNL     1      -0.436   1.285  -0.886  1.00  0.00           H  
HETATM   17  H8  UNL     1       1.651  -0.776  -1.815  1.00  0.00           H  
HETATM   18  H9  UNL     1       0.060  -0.436  -2.540  1.00  0.00           H  
HETATM   19  H10 UNL     1      -0.035  -2.409  -1.212  1.00  0.00           H  
HETATM   20  H11 UNL     1       0.514  -1.533   0.280  1.00  0.00           H  
HETATM   21  H12 UNL     1      -3.481   0.074   1.969  1.00  0.00           H  
HETATM   22  H13 UNL     1      -3.872  -0.876   0.527  1.00  0.00           H  
HETATM   23  H14 UNL     1      -3.421   0.872   0.334  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3   13   14
CONECT    3    4   15   16
CONECT    4    5   17   18
CONECT    5    6   19   20
CONECT    6    7    7    8
CONECT    8    9
CONECT    9   21   22   23
END
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SMILES for #<Metabolite:0x00007f91ffb61988>

CCCCCC(=O)OC
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INCHI for #<Metabolite:0x00007f91ffb61988>

InChI=1S/C7H14O2/c1-3-4-5-6-7(8)9-2/h3-6H2,1-2H3
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Synonyms
ValueSource
Caproic acid, methyl esterChEBI
Hexanoic acid, methyl esterChEBI
Methyl caproateChEBI
Methyl capronateChEBI
Methyl hexoateChEBI
Methyl hexylateChEBI
Methyl N-hexanoateChEBI
Caproate, methyl esterGenerator
Hexanoate, methyl esterGenerator
Methyl caproic acidGenerator
Methyl capronic acidGenerator
Methyl hexoic acidGenerator
Methyl hexylic acidGenerator
Methyl N-hexanoic acidGenerator
Methyl hexanoic acidGenerator
Hexanoic acid methyl esterMeSH
Caproic acid methyl esterHMDB
FEMA 2708HMDB
Hexanoic acid,methyl esterHMDB
Methyl ester OF hexanoic acidHMDB
Methyl N-hexoateHMDB
N-Caproic acid methyl esterHMDB
Molecular FormulaC7H14O2
Average Mass130.1849
Monoisotopic Mass130.099379692
IUPAC Namemethyl hexanoate
Traditional Namemethyl hexanoate
CAS Registry Number106-70-7
SMILES
CCCCCC(=O)OC
InChI Identifier
InChI=1S/C7H14O2/c1-3-4-5-6-7(8)9-2/h3-6H2,1-2H3
InChI KeyNUKZAGXMHTUAFE-UHFFFAOYSA-N