MiMeDB: Showing metabocard for Methyl octanoate (MMDBc0033388)

Not Available

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 04:46:30 UTC

Update Date

2024-10-06 23:28:00 UTC

Metabolite ID

MMDBc0033388

Metabolite Identification

Common Name

Methyl octanoate

Description

Methyl 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

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

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

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

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

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

Synonyms

Value	Source
Caprylic acid methyl ester	ChEBI
Octanoic acid methyl ester	ChEBI
Caprylate methyl ester	Generator
Octanoate methyl ester	Generator
Methyl caprylic acid	Generator
Methyl ester octanoic acid	HMDB
Methyl ester OF octanoic acid	HMDB
Methyl N-octanoate	HMDB
Methyl octanoate	HMDB
Methyl octylate	HMDB
N-Caprylic acid methyl ester	HMDB
Octanoic acid, methyl ester	HMDB
Uniphat a20	HMDB
Methyl caprylate	ChEBI
Methyl octanoic acid	Generator

Molecular Formula

C₉H₁₈O₂

Average Mass

158.238

Monoisotopic Mass

158.13067982

IUPAC Name

methyl octanoate

Traditional Name

methyl octanoate

CAS Registry Number

111-11-5

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 Key

JGHZJRVDZXSNKQ-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.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty 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 Framework

Aliphatic acyclic compounds

External Descriptors

octanoate ester (CHEBI:87432 )
fatty acid methyl ester (CHEBI:87432 )
Wax monoesters (LMFA07010446 )

Functional Ontology

Not Available

Physical Properties

State

Liquid

Predicted Properties

Property	Value	Source
Water Solubility	0.15 g/L	ALOGPS
logP	3.54	ALOGPS
logP	2.85	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	45.04 m³·mol⁻¹	ChemAxon
Polarizability	19.44 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-000i-9300000000-bea944e846b041febf22	2014-06-16	View Spectrum
GC-MS	GC-MS Spectrum - CI-B (Non-derivatized)	splash10-0a4i-3900000000-078c49d086663e2907c2	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00dl-9000000000-40ffa5798d07e48f1902	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00dl-9000000000-11d861be484d298f17df	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-000i-9300000000-bea944e846b041febf22	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-000i-9400000000-9ca6bbfde17164ee971b	2017-09-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4l-9200000000-930c8a9130d2ca7f39a6	2016-09-22	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a6r-1900000000-1111d5f944f693f3b8f9	2016-08-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a70-9700000000-d1f443b1653b14820f48	2016-08-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-5e3df1294c8b49d4fa97	2016-08-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0900000000-2ebf2665612aefa01b17	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a6r-2900000000-9a5f9e85ad9759d0a31c	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9200000000-876e4f10ebb4ed875385	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a6r-0900000000-0f7c3929f3c39da1ccd0	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0900000000-3296ea92bea26ee6fd7b	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9100000000-f90823d722ac02e0a6aa	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-9200000000-513cf8d129ceb1c36d94	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4l-9000000000-2b1692e5d77ccf327807	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9000000000-e4797f3189e2907d11cf	2021-09-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-22	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	1	Human feces; Human saliva	Unknown

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference
Food		Vitis vinifera	FooDB	Guo Cheng, Ye Liu, Tai-Xin Yue and Zhen-Wen Zhang. Comparison between aroma compounds in wines from four Vitis vinifera grape varieties grown in different shoot positions. Food Sci. Technol, Campinas, 35(2): 237-246, Apr.-Jun. 2015. http://dx.doi.org/10.1590/1678-457X.6438
Plant	Stem	Brassica oleracea var. gongylodes	FooDB	DUKE
Plant	Juice	Rubus	FooDB	Dimitris N. Georgilopoulos and Annie N. Gallois. Aroma compounds of fresh blackberries (Rubus laciniata L.) Zeitschrift fur Lebensmittel-Untersuchung und Forschung, 1987, 184(5), 374-380. https://link.springer.com/content/pdf/10.1007/BF01126660.pdf
Plant	Fruit	Ananas comosus	FooDB	DUKE
Plant	Fruit	Piper nigrum	FooDB	DUKE
Plant	Leaves		FooDB	DUKE
Plant	Leaves		FooDB	DUKE
Plant	Plant	Cinnamomum aromaticum	FooDB	DUKE
Plant	Fruit	Pyrus communis	FooDB	Christian Chervin, Jim Speirs, Brian Loveys, Brian D Patterson. Influence of low oxygen storage on aroma compounds of whole pears and crushed pear flesh. Postharvest Biology and Technology 19 (2000) 279-285
Plant	Essential oil	Zingiber officinale	FooDB	DUKE
Plant	Fruit	Capsicum annuum var. annuum	FooDB	DUKE
Plant	Fruit	Opuntia	FooDB	Robert A. Flath, and Juan M. Takahashi. Volatile constituents of prickly pear (Opuntia ficus indica Mill., de Castilla variety). J. Agric. Food Chem., 1978, 26 (4), pp 835-837. DOI: 10.1021/jf60218a053
Plant	Fruit	Pyrus pyrifolia	FooDB	Gary R. Takeoka, Ron G. Buttery, and Robert A. Flath. Volatile Constituents of Asian Pear (Pyrus serotina). J. Agrie. Food Chem. 1992, 40, 1925-1929
Plant	Leaves		FooDB	DUKE
Plant	Plant	Syzygium aromaticum	FooDB	DUKE
Plant	Fruit	Carica papaya	FooDB	DUKE
Plant	Leaves	Camellia sinensis	FooDB	DUKE

Source Type	Activity	Data Source	Reference
Not Available	Neurodevelopment effects	U.S. Environmental Protection Agency	CompTox
Cosmetics	Not Available	U.S. Environmental Protection Agency	CompTox
Domestics	Not Available	U.S. Environmental Protection Agency	CompTox

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

HMDB0031291

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB003337

KNApSAcK ID

C00051552

Chemspider ID

7800

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

8091

PDB ID

Not Available

ChEBI ID

87432

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. doi: 10.1038/35036052. [PubMed:11413487 ]
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. doi: 10.1194/jlr.R600022-JLR200. Epub 2006 Aug 10. [PubMed:16902246 ]
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. doi: 10.1194/jlr.R700005-JLR200. Epub 2007 Mar 20. [PubMed:17374880 ]
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 ]
Yannai, Shmuel (2004). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. Boca Raton: Chapman & Hall/CRC..
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Methyl octanoate (MMDBc0033388)

MOL for #<Metabolite:0x00007fdb716a43d0>

3D MOL for #<Metabolite:0x00007fdb716a43d0>

3D SDF for #<Metabolite:0x00007fdb716a43d0>

3D-SDF for #<Metabolite:0x00007fdb716a43d0>

PDB for #<Metabolite:0x00007fdb716a43d0>

3D PDB for #<Metabolite:0x00007fdb716a43d0>

SMILES for #<Metabolite:0x00007fdb716a43d0>

INCHI for #<Metabolite:0x00007fdb716a43d0>

Structure for #<Metabolite:0x00007fdb716a43d0>

3D Structure for #<Metabolite:0x00007fdb716a43d0>