Showing metabocard for Methyl octanoate (MMDBc0033388)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 04:46:30 UTC
Update Date2024-10-06 23:28:00 UTC
Metabolite IDMMDBc0033388
Metabolite Identification
Common NameMethyl octanoate
DescriptionMethyl caprylate is found in chinese cinnamon. Methyl caprylate is a flavouring agent. Methyl caprylate is present in many fruits, e.g. apple, apricot, grape, blackberry, cherimoya etc
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f925049e190>


  Mrv0541 05061305512D          

 11 10  0  0  0  0            999 V2000
    2.2836    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    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  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11  2  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f925049e190>

HMDB0031291
     RDKit          3D
Methyl caprylate
 29 28  0  0  0  0  0  0  0  0999 V2000
   -4.0989    0.3683   -0.7538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9597    0.1557    0.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1737   -1.0636   -0.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0106   -1.3714    0.6904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0170   -0.2448    0.7605 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5248    0.0157   -0.6293 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5399    1.1379   -0.6303 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6992    0.8515    0.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5757    1.0833    1.4748 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9163    0.3511   -0.1957 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9801    0.1078    0.7255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3048   -0.6063   -1.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0400    0.6594   -0.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8068    1.1606   -1.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4370   -0.0255    1.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3219    1.0552    0.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8806   -1.9318   -0.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8603   -0.9744   -1.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4009   -1.6442    1.6909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5248   -2.2938    0.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5067    0.6612    1.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8236   -0.4683    1.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3552    0.4110   -1.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8549   -0.8843   -1.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9055    1.3065   -1.6579 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0260    2.0368   -0.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8709    0.6846    0.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7426    0.4327    1.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2396   -0.9712    0.6737 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  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  0
  7 26  1  0
 11 27  1  0
 11 28  1  0
 11 29  1  0
M  END
Download

3D SDF for #<Metabolite:0x00007f925049e190>


  Mrv0541 05061305512D          

 11 10  0  0  0  0            999 V2000
    2.2836    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    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  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11  2  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033388

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCCCCC(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C9H18O2/c1-3-4-5-6-7-8-9(10)11-2/h3-8H2,1-2H3

> <INCHI_KEY>
JGHZJRVDZXSNKQ-UHFFFAOYSA-N

> <FORMULA>
C9H18O2

> <MOLECULAR_WEIGHT>
158.238

> <EXACT_MASS>
158.13067982

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
19.4362771674597

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl octanoate

> <ALOGPS_LOGP>
3.54

> <JCHEM_LOGP>
2.8459275136666657

> <ALOGPS_LOGS>
-3.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.023980613668972

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
45.044700000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.47e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl octanoate

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x00007f925049e190>

HMDB0031291
     RDKit          3D
Methyl caprylate
 29 28  0  0  0  0  0  0  0  0999 V2000
   -4.0989    0.3683   -0.7538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9597    0.1557    0.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1737   -1.0636   -0.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0106   -1.3714    0.6904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0170   -0.2448    0.7605 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5248    0.0157   -0.6293 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5399    1.1379   -0.6303 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6992    0.8515    0.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5757    1.0833    1.4748 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9163    0.3511   -0.1957 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9801    0.1078    0.7255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3048   -0.6063   -1.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0400    0.6594   -0.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8068    1.1606   -1.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4370   -0.0255    1.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3219    1.0552    0.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8806   -1.9318   -0.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8603   -0.9744   -1.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4009   -1.6442    1.6909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5248   -2.2938    0.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5067    0.6612    1.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8236   -0.4683    1.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3552    0.4110   -1.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8549   -0.8843   -1.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9055    1.3065   -1.6579 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0260    2.0368   -0.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8709    0.6846    0.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7426    0.4327    1.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2396   -0.9712    0.6737 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  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  0
  7 26  1  0
 11 27  1  0
 11 28  1  0
 11 29  1  0
M  END
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PDB for #<Metabolite:0x00007f925049e190>

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       4.263   4.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.266   4.771   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.596   4.771   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.264   4.771   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.597   4.001   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.931   4.771   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.265   4.001   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.598   4.771   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      13.598   6.311   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      14.932   4.001   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   11                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    2    9                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END
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3D PDB for #<Metabolite:0x00007f925049e190>

COMPND    HMDB0031291
HETATM    1  C1  UNL     1      -4.099   0.368  -0.754  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.960   0.156   0.223  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.174  -1.064  -0.220  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.011  -1.371   0.690  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.017  -0.245   0.760  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.525   0.016  -0.629  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.540   1.138  -0.630  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.699   0.851   0.226  1.00  0.00           C  
HETATM    9  O1  UNL     1       2.576   1.083   1.475  1.00  0.00           O  
HETATM   10  O2  UNL     1       3.916   0.351  -0.196  1.00  0.00           O  
HETATM   11  C9  UNL     1       4.980   0.108   0.726  1.00  0.00           C  
HETATM   12  H1  UNL     1      -4.305  -0.606  -1.242  1.00  0.00           H  
HETATM   13  H2  UNL     1      -5.040   0.659  -0.239  1.00  0.00           H  
HETATM   14  H3  UNL     1      -3.807   1.161  -1.484  1.00  0.00           H  
HETATM   15  H4  UNL     1      -3.437  -0.025   1.215  1.00  0.00           H  
HETATM   16  H5  UNL     1      -2.322   1.055   0.317  1.00  0.00           H  
HETATM   17  H6  UNL     1      -2.881  -1.932  -0.196  1.00  0.00           H  
HETATM   18  H7  UNL     1      -1.860  -0.974  -1.276  1.00  0.00           H  
HETATM   19  H8  UNL     1      -1.401  -1.644   1.691  1.00  0.00           H  
HETATM   20  H9  UNL     1      -0.525  -2.294   0.279  1.00  0.00           H  
HETATM   21  H10 UNL     1      -0.507   0.661   1.137  1.00  0.00           H  
HETATM   22  H11 UNL     1       0.824  -0.468   1.445  1.00  0.00           H  
HETATM   23  H12 UNL     1      -0.355   0.411  -1.216  1.00  0.00           H  
HETATM   24  H13 UNL     1       0.855  -0.884  -1.149  1.00  0.00           H  
HETATM   25  H14 UNL     1       1.905   1.307  -1.658  1.00  0.00           H  
HETATM   26  H15 UNL     1       1.026   2.037  -0.207  1.00  0.00           H  
HETATM   27  H16 UNL     1       5.871   0.685   0.387  1.00  0.00           H  
HETATM   28  H17 UNL     1       4.743   0.433   1.747  1.00  0.00           H  
HETATM   29  H18 UNL     1       5.240  -0.971   0.674  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3   15   16
CONECT    3    4   17   18
CONECT    4    5   19   20
CONECT    5    6   21   22
CONECT    6    7   23   24
CONECT    7    8   25   26
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   27   28   29
END
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SMILES for #<Metabolite:0x00007f925049e190>

CCCCCCCC(=O)OC
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INCHI for #<Metabolite:0x00007f925049e190>

InChI=1S/C9H18O2/c1-3-4-5-6-7-8-9(10)11-2/h3-8H2,1-2H3
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Synonyms
ValueSource
Caprylic acid methyl esterChEBI
Octanoic acid methyl esterChEBI
Caprylate methyl esterGenerator
Octanoate methyl esterGenerator
Methyl caprylic acidGenerator
Methyl ester octanoic acidHMDB
Methyl ester OF octanoic acidHMDB
Methyl N-octanoateHMDB
Methyl octanoateHMDB
Methyl octylateHMDB
N-Caprylic acid methyl esterHMDB
Octanoic acid, methyl esterHMDB
Uniphat a20HMDB
Methyl caprylateChEBI
Methyl octanoic acidGenerator
Molecular FormulaC9H18O2
Average Mass158.238
Monoisotopic Mass158.13067982
IUPAC Namemethyl octanoate
Traditional Namemethyl octanoate
CAS Registry Number111-11-5
SMILES
CCCCCCCC(=O)OC
InChI Identifier
InChI=1S/C9H18O2/c1-3-4-5-6-7-8-9(10)11-2/h3-8H2,1-2H3
InChI KeyJGHZJRVDZXSNKQ-UHFFFAOYSA-N