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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
Data?1677000036
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
PropertyValueSource
Water Solubility0.62 g/LALOGPS
logP2.96ALOGPS
logP2.4ChemAxon
logS-2.4ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity40.44 m³·mol⁻¹ChemAxon
Polarizability17.47 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+134.13231661259
DarkChem[M-H]-131.30331661259
DeepCCS[M+H]+137.61130932474
DeepCCS[M-H]-134.5730932474
DeepCCS[M-2H]-170.97530932474
DeepCCS[M+Na]+146.28330932474
AllCCS[M+H]+136.632859911
AllCCS[M+H-H2O]+132.632859911
AllCCS[M+NH4]+140.432859911
AllCCS[M+Na]+141.532859911
AllCCS[M-H]-137.332859911
AllCCS[M+Na-2H]-139.632859911
AllCCS[M+HCOO]-142.332859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.6.02 minutes32390414
Predicted by Siyang on May 30, 202216.1049 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20225.28 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2226.9 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid544.2 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid208.2 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid359.5 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid339.4 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid638.4 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid693.5 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)106.8 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1399.0 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid451.5 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1388.5 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid441.5 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid399.8 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate576.1 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA516.1 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water36.1 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Methyl heptanoateCCCCCCC(=O)OC1288.5Standard polar33892256
Methyl heptanoateCCCCCCC(=O)OC1008.0Standard non polar33892256
Methyl heptanoateCCCCCCC(=O)OC1052.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Methyl heptanoate EI-B (Non-derivatized)splash10-00dl-9000000000-b22b78ab2aec3bc4e2072017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Methyl heptanoate EI-B (Non-derivatized)splash10-00dl-9000000000-c75583daf34e710355792017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Methyl heptanoate EI-B (Non-derivatized)splash10-00dl-9000000000-b22b78ab2aec3bc4e2072018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Methyl heptanoate EI-B (Non-derivatized)splash10-00dl-9000000000-c75583daf34e710355792018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methyl heptanoate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a6u-9100000000-3d71715e426d30dfd62a2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methyl heptanoate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methyl heptanoate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl heptanoate 10V, Positive-QTOFsplash10-01ot-1900000000-d21d6d1d3d8eb3f1b31f2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl heptanoate 20V, Positive-QTOFsplash10-01vk-9700000000-9e5b76a34abb73e455e12016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl heptanoate 40V, Positive-QTOFsplash10-052f-9000000000-3df96252580a90b97bd62016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl heptanoate 10V, Negative-QTOFsplash10-0006-0900000000-c2764aad4a13fcc811092016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl heptanoate 20V, Negative-QTOFsplash10-01ox-2900000000-79407d36c429d09551722016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl heptanoate 40V, Negative-QTOFsplash10-0006-9100000000-0e5b8294f66b88d6ccac2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl heptanoate 10V, Positive-QTOFsplash10-0a4m-9100000000-377a0b2d82d2cccb9a622021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl heptanoate 20V, Positive-QTOFsplash10-0a4l-9000000000-656fd6b103afeea871252021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl heptanoate 40V, Positive-QTOFsplash10-052f-9000000000-6ad9cff9fd9d902bcb552021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl heptanoate 10V, Negative-QTOFsplash10-03di-0900000000-44f5299f341b91b4dcfa2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl heptanoate 20V, Negative-QTOFsplash10-01ox-7900000000-d3c720f6d6bcefe886932021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl heptanoate 40V, Negative-QTOFsplash10-0a4i-9300000000-3cf47989d22fc28a49292021-09-25Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
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
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.