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Showing metabocard for Methyl heptanoate (HMDB0031478)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:43:34 UTC
Update Date2023-02-21 17:20:36 UTC
HMDB IDHMDB0031478
Secondary Accession Numbers
  • HMDB31478
Metabolite Identification
Common NameMethyl heptanoate
DescriptionMethyl heptanoate 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. Based on a literature review a significant number of articles have been published on Methyl heptanoate.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031478 (Methyl heptanoate)

  Mrv1652303202019022D          

 10  9  0  0  0  0            999 V2000
    2.9980    2.5559    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
    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  2  0  0  0  0
 10  2  1  0  0  0  0
 10  8  1  0  0  0  0
M  END
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3D MOL for HMDB0031478 (Methyl heptanoate)

HMDB0031478
     RDKit          3D
Methyl heptanoate
 26 25  0  0  0  0  0  0  0  0999 V2000
   -3.5503    0.5391   -0.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6192   -0.4427    0.5202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4440   -0.8013   -0.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5710    0.3247   -0.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0705    1.1007    0.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9639    0.2054    1.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0461   -0.4090    0.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8362   -1.4164   -0.3472 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3021    0.1426    0.3932 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3995   -0.3417   -0.3473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0900    1.5297   -0.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5101    0.6366    0.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7456    0.1957   -1.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3873   -0.1174    1.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2289   -1.3767    0.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8431   -1.2996   -1.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8741   -1.5872    0.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2305   -0.0935   -1.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1455    1.0195   -1.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7613    1.8625   -0.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6087    1.6364    1.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3915   -0.6557    1.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4520    0.7834    2.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2157   -0.2703   -1.4482 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6147   -1.3979   -0.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3336    0.2332   -0.0889 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  2  0
  7  9  1  0
  9 10  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
 10 24  1  0
 10 25  1  0
 10 26  1  0
M  END
Download

3D SDF for HMDB0031478 (Methyl heptanoate)

  Mrv1652303202019022D          

 10  9  0  0  0  0            999 V2000
    2.9980    2.5559    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
    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  2  0  0  0  0
 10  2  1  0  0  0  0
 10  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031478

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCC(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C8H16O2/c1-3-4-5-6-7-8(9)10-2/h3-7H2,1-2H3

> <INCHI_KEY>
XNCNNDVCAUWAIT-UHFFFAOYSA-N

> <FORMULA>
C8H16O2

> <MOLECULAR_WEIGHT>
144.2114

> <EXACT_MASS>
144.115029756

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
17.473921389994803

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl heptanoate

> <ALOGPS_LOGP>
2.96

> <JCHEM_LOGP>
2.401358848666667

> <ALOGPS_LOGS>
-2.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.023980613624782

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
40.44370000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.22e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl heptanoate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0031478 (Methyl heptanoate)

HMDB0031478
     RDKit          3D
Methyl heptanoate
 26 25  0  0  0  0  0  0  0  0999 V2000
   -3.5503    0.5391   -0.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6192   -0.4427    0.5202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4440   -0.8013   -0.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5710    0.3247   -0.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0705    1.1007    0.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9639    0.2054    1.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0461   -0.4090    0.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8362   -1.4164   -0.3472 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3021    0.1426    0.3932 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3995   -0.3417   -0.3473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0900    1.5297   -0.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5101    0.6366    0.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7456    0.1957   -1.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3873   -0.1174    1.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2289   -1.3767    0.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8431   -1.2996   -1.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8741   -1.5872    0.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2305   -0.0935   -1.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1455    1.0195   -1.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7613    1.8625   -0.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6087    1.6364    1.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3915   -0.6557    1.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4520    0.7834    2.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2157   -0.2703   -1.4482 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6147   -1.3979   -0.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3336    0.2332   -0.0889 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  2  0
  7  9  1  0
  9 10  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
 10 24  1  0
 10 25  1  0
 10 26  1  0
M  END
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PDB for HMDB0031478 (Methyl heptanoate)

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       5.596   4.771   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       6.930   4.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.264   4.771   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.597   4.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.931   4.771   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.265   4.001   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.598   4.771   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      13.598   6.311   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      14.932   4.001   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   10                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    2    8                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END
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3D PDB for HMDB0031478 (Methyl heptanoate)

COMPND    HMDB0031478
HETATM    1  C1  UNL     1      -3.550   0.539  -0.190  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.619  -0.443   0.520  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.444  -0.801  -0.329  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.571   0.325  -0.735  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.071   1.101   0.351  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.964   0.205   1.211  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.046  -0.409   0.374  1.00  0.00           C  
HETATM    8  O1  UNL     1       1.836  -1.416  -0.347  1.00  0.00           O  
HETATM    9  O2  UNL     1       3.302   0.143   0.393  1.00  0.00           O  
HETATM   10  C8  UNL     1       4.400  -0.342  -0.347  1.00  0.00           C  
HETATM   11  H1  UNL     1      -3.090   1.530  -0.245  1.00  0.00           H  
HETATM   12  H2  UNL     1      -4.510   0.637   0.358  1.00  0.00           H  
HETATM   13  H3  UNL     1      -3.746   0.196  -1.205  1.00  0.00           H  
HETATM   14  H4  UNL     1      -2.387  -0.117   1.536  1.00  0.00           H  
HETATM   15  H5  UNL     1      -3.229  -1.377   0.632  1.00  0.00           H  
HETATM   16  H6  UNL     1      -1.843  -1.300  -1.244  1.00  0.00           H  
HETATM   17  H7  UNL     1      -0.874  -1.587   0.217  1.00  0.00           H  
HETATM   18  H8  UNL     1       0.231  -0.093  -1.387  1.00  0.00           H  
HETATM   19  H9  UNL     1      -1.146   1.019  -1.384  1.00  0.00           H  
HETATM   20  H10 UNL     1       0.761   1.863  -0.076  1.00  0.00           H  
HETATM   21  H11 UNL     1      -0.609   1.636   1.022  1.00  0.00           H  
HETATM   22  H12 UNL     1       0.391  -0.656   1.628  1.00  0.00           H  
HETATM   23  H13 UNL     1       1.452   0.783   2.009  1.00  0.00           H  
HETATM   24  H14 UNL     1       4.216  -0.270  -1.448  1.00  0.00           H  
HETATM   25  H15 UNL     1       4.615  -1.398  -0.119  1.00  0.00           H  
HETATM   26  H16 UNL     1       5.334   0.233  -0.089  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3   14   15
CONECT    3    4   16   17
CONECT    4    5   18   19
CONECT    5    6   20   21
CONECT    6    7   22   23
CONECT    7    8    8    9
CONECT    9   10
CONECT   10   24   25   26
END
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SMILES for HMDB0031478 (Methyl heptanoate)

CCCCCCC(=O)OC
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INCHI for HMDB0031478 (Methyl heptanoate)

InChI=1S/C8H16O2/c1-3-4-5-6-7-8(9)10-2/h3-7H2,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Methyl heptanoic acidGenerator
FEMA 2705HMDB
Heptanoic acid methyl esterHMDB
Heptanoic acid, methyl esterHMDB
Methyl enanthateHMDB
Methyl ester OF heptanoic acidHMDB
Methyl heptoateHMDB
Methyl heptylateHMDB
Methyl N-heptanoateHMDB
Methyl N-heptylateHMDB
Methyl oenanthylateHMDB
Chemical FormulaC8H16O2
Average Molecular Weight144.2114
Monoisotopic Molecular Weight144.115029756
IUPAC Namemethyl heptanoate
Traditional Namemethyl heptanoate
CAS Registry Number106-73-0
SMILES
CCCCCCC(=O)OC
InChI Identifier
InChI=1S/C8H16O2/c1-3-4-5-6-7-8(9)10-2/h3-7H2,1-2H3
InChI KeyXNCNNDVCAUWAIT-UHFFFAOYSA-N
Chemical Taxonomy
Description 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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acid esters
Direct ParentFatty acid methyl esters
Alternative Parents
Substituents
  • Fatty acid methyl ester
  • Methyl ester
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-55.8 °CNot Available
Boiling Point174.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility308.7 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.823 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)BothPervasive Developmental Disorder Not Otherwise Specified details
Associated Disorders and Diseases
Disease References
Pervasive developmental disorder not otherwise specified
  1. De Angelis M, Piccolo M, Vannini L, Siragusa S, De Giacomo A, Serrazzanetti DI, Cristofori F, Guerzoni ME, Gobbetti M, Francavilla R: Fecal microbiota and metabolome of children with autism and pervasive developmental disorder not otherwise specified. PLoS One. 2013 Oct 9;8(10):e76993. doi: 10.1371/journal.pone.0076993. eCollection 2013. [PubMed:24130822 ]
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB008052
KNApSAcK IDC00053481
Chemspider ID7538
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound7826
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1017861
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
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