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Showing metabocard for Methyl hexanoate (HMDB0035238)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 20:11:26 UTC
Update Date2023-02-21 17:24:42 UTC
HMDB IDHMDB0035238
Secondary Accession Numbers
  • HMDB35238
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
Data?1677000282
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0035238 (Methyl hexanoate)


  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 HMDB0035238 (Methyl hexanoate)

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 HMDB0035238 (Methyl hexanoate)


  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>
HMDB0035238

> <DATABASE_NAME>
hmdb

> <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 HMDB0035238 (Methyl hexanoate)

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 HMDB0035238 (Methyl hexanoate)

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 HMDB0035238 (Methyl hexanoate)

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 HMDB0035238 (Methyl hexanoate)

CCCCCC(=O)OC
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INCHI for HMDB0035238 (Methyl hexanoate)

InChI=1S/C7H14O2/c1-3-4-5-6-7(8)9-2/h3-6H2,1-2H3
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View in JSmolView NMR AssignmentsView Stereo Labels
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
Chemical FormulaC7H14O2
Average Molecular Weight130.1849
Monoisotopic Molecular Weight130.099379692
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
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 Descriptors
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-71 °CNot Available
Boiling Point148.00 to 150.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility1.33 mg/mL at 20 °CNot Available
LogP2.314 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility2.24 g/LALOGPS
logP2.38ALOGPS
logP1.96ChemAxon
logS-1.8ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity35.84 m³·mol⁻¹ChemAxon
Polarizability15.27 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]+130.15731661259
DarkChem[M-H]-126.0731661259
DeepCCS[M+H]+132.63630932474
DeepCCS[M-H]-129.8430932474
DeepCCS[M-2H]-165.99630932474
DeepCCS[M+Na]+141.29930932474
AllCCS[M+H]+132.932859911
AllCCS[M+H-H2O]+128.732859911
AllCCS[M+NH4]+136.832859911
AllCCS[M+Na]+137.932859911
AllCCS[M-H]-133.532859911
AllCCS[M+Na-2H]-136.332859911
AllCCS[M+HCOO]-139.432859911

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, 2022.5.02 minutes32390414
Predicted by Siyang on May 30, 202215.065 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20224.93 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2071.2 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid517.9 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid198.1 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid347.9 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid285.8 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid583.4 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 Acid653.8 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)108.4 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1287.4 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid427.1 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1308.9 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid395.9 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid381.5 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate548.0 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA494.2 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water48.8 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Methyl hexanoateCCCCCC(=O)OC1198.7Standard polar33892256
Methyl hexanoateCCCCCC(=O)OC904.6Standard non polar33892256
Methyl hexanoateCCCCCC(=O)OC954.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Methyl hexanoate EI-B (Non-derivatized)splash10-059f-9000000000-5fd7dd35ac31db3ce6982017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Methyl hexanoate EI-B (Non-derivatized)splash10-00di-9000000000-1c6d18f72b4323dcbb3d2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Methyl hexanoate EI-B (Non-derivatized)splash10-00dr-9000000000-6225c83416702a604da12017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Methyl hexanoate CI-B (Non-derivatized)splash10-001i-3900000000-0c44c168a189853c4cf62017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Methyl hexanoate EI-B (Non-derivatized)splash10-00dl-9000000000-8b4e4b7f45f5daa269182017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Methyl hexanoate EI-B (Non-derivatized)splash10-00dl-9000000000-a2223723dd919d58ae772017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Methyl hexanoate EI-B (Non-derivatized)splash10-059f-9000000000-5fd7dd35ac31db3ce6982018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Methyl hexanoate EI-B (Non-derivatized)splash10-00di-9000000000-1c6d18f72b4323dcbb3d2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Methyl hexanoate EI-B (Non-derivatized)splash10-00dr-9000000000-6225c83416702a604da12018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Methyl hexanoate CI-B (Non-derivatized)splash10-001i-3900000000-0c44c168a189853c4cf62018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Methyl hexanoate EI-B (Non-derivatized)splash10-00dl-9000000000-8b4e4b7f45f5daa269182018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Methyl hexanoate EI-B (Non-derivatized)splash10-00dl-9000000000-a2223723dd919d58ae772018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methyl hexanoate GC-MS (Non-derivatized) - 70eV, Positivesplash10-054o-9100000000-5c5441910ed6871e126a2016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methyl hexanoate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-00dl-9000000000-75aeb95245490ac946fd2015-03-01Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl hexanoate 10V, Positive-QTOFsplash10-001j-9700000000-20aff68cecf4b94eb69d2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl hexanoate 20V, Positive-QTOFsplash10-053s-9300000000-2abfc6def199d6c034d02015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl hexanoate 40V, Positive-QTOFsplash10-0a4l-9000000000-a14024b94794555f817a2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl hexanoate 10V, Negative-QTOFsplash10-004i-4900000000-fbf7350bd3959c6aa41c2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl hexanoate 20V, Negative-QTOFsplash10-004j-9700000000-8044dddb59bff9baf05c2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl hexanoate 40V, Negative-QTOFsplash10-0006-9000000000-962e1a76813769aaa8cc2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl hexanoate 10V, Positive-QTOFsplash10-006x-9100000000-81b1ddc8853975968bda2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl hexanoate 20V, Positive-QTOFsplash10-0006-9000000000-1642da4284db2d3c9ade2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl hexanoate 40V, Positive-QTOFsplash10-052f-9000000000-98e8fa5a1965a4485ed82021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl hexanoate 10V, Negative-QTOFsplash10-0002-9000000000-21c5ae8d52f2e0f4cd332021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl hexanoate 20V, Negative-QTOFsplash10-004j-9000000000-c2b6445fe17cc85089a32021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl hexanoate 40V, Negative-QTOFsplash10-0a4i-9000000000-20dcedc901c3e94194452021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Campylobacter jejuni infection		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Clostridium difficile infection		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Nonalcoholic fatty liver disease (NAFLD)		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Diarrhea-predominant IBS		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothCrohns disease details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothUlcerative colitis details
Associated Disorders and Diseases
Disease References
Nonalcoholic fatty liver disease
  1. Raman M, Ahmed I, Gillevet PM, Probert CS, Ratcliffe NM, Smith S, Greenwood R, Sikaroodi M, Lam V, Crotty P, Bailey J, Myers RP, Rioux KP: Fecal microbiome and volatile organic compound metabolome in obese humans with nonalcoholic fatty liver disease. Clin Gastroenterol Hepatol. 2013 Jul;11(7):868-75.e1-3. doi: 10.1016/j.cgh.2013.02.015. Epub 2013 Feb 27. [PubMed:23454028 ]
Diarrhoea predominant irritable bowel syndrome
  1. Ahmed I, Greenwood R, Costello Bde L, Ratcliffe NM, Probert CS: An investigation of fecal volatile organic metabolites in irritable bowel syndrome. PLoS One. 2013;8(3):e58204. doi: 10.1371/journal.pone.0058204. Epub 2013 Mar 13. [PubMed:23516449 ]
Crohn's disease
  1. Ahmed I, Greenwood R, Costello B, Ratcliffe N, Probert CS: Investigation of faecal volatile organic metabolites as novel diagnostic biomarkers in inflammatory bowel disease. Aliment Pharmacol Ther. 2016 Mar;43(5):596-611. doi: 10.1111/apt.13522. Epub 2016 Jan 25. [PubMed:26806034 ]
Ulcerative colitis
  1. Ahmed I, Greenwood R, Costello B, Ratcliffe N, Probert CS: Investigation of faecal volatile organic metabolites as novel diagnostic biomarkers in inflammatory bowel disease. Aliment Pharmacol Ther. 2016 Mar;43(5):596-611. doi: 10.1111/apt.13522. Epub 2016 Jan 25. [PubMed:26806034 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB013896
KNApSAcK IDC00050482
Chemspider ID7536
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkMethyl hexanoate
METLIN IDNot Available
PubChem Compound7824
PDB IDNot Available
ChEBI ID77322
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1008741
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Wendakoon SK, Ueda Y, Imahori Y, Ishimaru M: Inhibition of acetate ester biosynthesis in banana (Musa sapientum L.) fruit pulp under anaerobic conditions. J Agric Food Chem. 2004 Mar 24;52(6):1615-20. [PubMed:15030220 ]
  2. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  3. 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 ]
  4. 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 ]
  5. 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 ]
  6. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  7. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.