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Showing metabocard for Ethyl cyclohexanecarboxylate (HMDB0033167)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:54:08 UTC
Update Date2023-02-21 17:23:11 UTC
HMDB IDHMDB0033167
Secondary Accession Numbers
  • HMDB33167
Metabolite Identification
Common NameEthyl cyclohexanecarboxylate
DescriptionEthyl cyclohexanecarboxylate, also known as ethoxycarbonylcyclohexane or ethyl cyclohexylformate, belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group). Ethyl cyclohexanecarboxylate is a cheese, fruity, and winey tasting compound. Ethyl cyclohexanecarboxylate is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on Ethyl cyclohexanecarboxylate.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0033167 (Ethyl cyclohexanecarboxylate)

  Mrv0541 05061306572D          

 11 11  0  0  0  0            999 V2000
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11  2  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
Download

3D MOL for HMDB0033167 (Ethyl cyclohexanecarboxylate)

HMDB0033167
     RDKit          3D
Ethyl cyclohexanecarboxylate
 27 27  0  0  0  0  0  0  0  0999 V2000
    3.8729   -0.2853   -0.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2093   -1.1685    0.7683 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8028   -1.1817    0.6561 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0294   -0.0418    0.7926 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6526    1.0346    1.0273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4530   -0.0606    0.6735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0452    1.3088    0.8637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2356    1.5443   -0.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1097    0.3225   -0.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3482   -0.9036   -0.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8683   -0.5695   -0.6723 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2176   -0.1677   -1.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0790    0.6978    0.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8454   -0.7463   -0.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5456   -2.2289    0.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5450   -0.9124    1.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8646   -0.7262    1.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2407    2.0434    0.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3002    1.4870    1.9364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8550    2.3325    0.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8598    1.8854   -1.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8529    0.5429   -0.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5987    0.1271    0.7934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4298   -1.7130    0.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6896   -1.3244   -1.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7311    0.2096   -1.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3172   -1.5060   -0.9240 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  6  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  6 17  1  0
  7 18  1  0
  7 19  1  0
  8 20  1  0
  8 21  1  0
  9 22  1  0
  9 23  1  0
 10 24  1  0
 10 25  1  0
 11 26  1  0
 11 27  1  0
M  END
Download

3D SDF for HMDB0033167 (Ethyl cyclohexanecarboxylate)

  Mrv0541 05061306572D          

 11 11  0  0  0  0            999 V2000
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11  2  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033167

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOC(=O)C1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C9H16O2/c1-2-11-9(10)8-6-4-3-5-7-8/h8H,2-7H2,1H3

> <INCHI_KEY>
JJOYCHKVKWDMEA-UHFFFAOYSA-N

> <FORMULA>
C9H16O2

> <MOLECULAR_WEIGHT>
156.2221

> <EXACT_MASS>
156.115029756

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
18.283308358459497

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl cyclohexanecarboxylate

> <ALOGPS_LOGP>
2.54

> <JCHEM_LOGP>
2.3928585140000003

> <ALOGPS_LOGS>
-2.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.071023600410788

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
43.363600000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.26e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl cyclohexanecarboxylate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0033167 (Ethyl cyclohexanecarboxylate)

HMDB0033167
     RDKit          3D
Ethyl cyclohexanecarboxylate
 27 27  0  0  0  0  0  0  0  0999 V2000
    3.8729   -0.2853   -0.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2093   -1.1685    0.7683 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8028   -1.1817    0.6561 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0294   -0.0418    0.7926 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6526    1.0346    1.0273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4530   -0.0606    0.6735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0452    1.3088    0.8637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2356    1.5443   -0.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1097    0.3225   -0.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3482   -0.9036   -0.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8683   -0.5695   -0.6723 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2176   -0.1677   -1.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0790    0.6978    0.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8454   -0.7463   -0.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5456   -2.2289    0.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5450   -0.9124    1.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8646   -0.7262    1.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2407    2.0434    0.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3002    1.4870    1.9364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8550    2.3325    0.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8598    1.8854   -1.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8529    0.5429   -0.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5987    0.1271    0.7934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4298   -1.7130    0.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6896   -1.3244   -1.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7311    0.2096   -1.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3172   -1.5060   -0.9240 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  6  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  6 17  1  0
  7 18  1  0
  7 19  1  0
  8 20  1  0
  8 21  1  0
  9 22  1  0
  9 23  1  0
 10 24  1  0
 10 25  1  0
 11 26  1  0
 11 27  1  0
M  END
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PDB for HMDB0033167 (Ethyl cyclohexanecarboxylate)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1   11                                                       
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    8                                                       
CONECT    8    6    7    9                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    2    9                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0033167 (Ethyl cyclohexanecarboxylate)

COMPND    HMDB0033167
HETATM    1  C1  UNL     1       3.873  -0.285  -0.237  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.209  -1.169   0.768  1.00  0.00           C  
HETATM    3  O1  UNL     1       1.803  -1.182   0.656  1.00  0.00           O  
HETATM    4  C3  UNL     1       1.029  -0.042   0.793  1.00  0.00           C  
HETATM    5  O2  UNL     1       1.653   1.035   1.027  1.00  0.00           O  
HETATM    6  C4  UNL     1      -0.453  -0.061   0.674  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.045   1.309   0.864  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.236   1.544  -0.041  1.00  0.00           C  
HETATM    9  C7  UNL     1      -3.110   0.322  -0.167  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.348  -0.904  -0.598  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.868  -0.569  -0.672  1.00  0.00           C  
HETATM   12  H1  UNL     1       3.218  -0.168  -1.109  1.00  0.00           H  
HETATM   13  H2  UNL     1       4.079   0.698   0.268  1.00  0.00           H  
HETATM   14  H3  UNL     1       4.845  -0.746  -0.515  1.00  0.00           H  
HETATM   15  H4  UNL     1       3.546  -2.229   0.581  1.00  0.00           H  
HETATM   16  H5  UNL     1       3.545  -0.912   1.802  1.00  0.00           H  
HETATM   17  H6  UNL     1      -0.865  -0.726   1.456  1.00  0.00           H  
HETATM   18  H7  UNL     1      -0.241   2.043   0.611  1.00  0.00           H  
HETATM   19  H8  UNL     1      -1.300   1.487   1.936  1.00  0.00           H  
HETATM   20  H9  UNL     1      -2.855   2.333   0.444  1.00  0.00           H  
HETATM   21  H10 UNL     1      -1.860   1.885  -1.026  1.00  0.00           H  
HETATM   22  H11 UNL     1      -3.853   0.543  -0.966  1.00  0.00           H  
HETATM   23  H12 UNL     1      -3.599   0.127   0.793  1.00  0.00           H  
HETATM   24  H13 UNL     1      -2.430  -1.713   0.180  1.00  0.00           H  
HETATM   25  H14 UNL     1      -2.690  -1.324  -1.548  1.00  0.00           H  
HETATM   26  H15 UNL     1      -0.731   0.210  -1.463  1.00  0.00           H  
HETATM   27  H16 UNL     1      -0.317  -1.506  -0.924  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3   15   16
CONECT    3    4
CONECT    4    5    5    6
CONECT    6    7   11   17
CONECT    7    8   18   19
CONECT    8    9   20   21
CONECT    9   10   22   23
CONECT   10   11   24   25
CONECT   11   26   27
END
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SMILES for HMDB0033167 (Ethyl cyclohexanecarboxylate)

CCOC(=O)C1CCCCC1
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INCHI for HMDB0033167 (Ethyl cyclohexanecarboxylate)

InChI=1S/C9H16O2/c1-2-11-9(10)8-6-4-3-5-7-8/h8H,2-7H2,1H3
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View in JSmolView Stereo Labels
Synonyms
Chemical FormulaC9H16O2
Average Molecular Weight156.2221
Monoisotopic Molecular Weight156.115029756
IUPAC Nameethyl cyclohexanecarboxylate
Traditional Nameethyl cyclohexanecarboxylate
CAS Registry Number3289-28-9
SMILES
CCOC(=O)C1CCCCC1
InChI Identifier
InChI=1S/C9H16O2/c1-2-11-9(10)8-6-4-3-5-7-8/h8H,2-7H2,1H3
InChI KeyJJOYCHKVKWDMEA-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acid derivatives
Direct ParentCarboxylic acid esters
Alternative Parents
Substituents
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
Role
Industrial applicationBiological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point82.00 °C. @ 12.00 mm HgThe Good Scents Company Information System
Water Solubility150 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.757 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Membrane
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
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Nonalcoholic fatty liver disease (NAFLD)		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothImmunoglobulin A nephropathy (IgAN) non progressor details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothImmunoglobulin A nephropathy (IgAN) progressor details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Ulcerative Colitis		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Diarrhea-predominant IBS		 details
Associated Disorders and Diseases
Disease References
Ulcerative colitis
  1. Garner CE, Smith S, de Lacy Costello B, White P, Spencer R, Probert CS, Ratcliffe NM: Volatile organic compounds from feces and their potential for diagnosis of gastrointestinal disease. FASEB J. 2007 Jun;21(8):1675-88. Epub 2007 Feb 21. [PubMed:17314143 ]
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 ]
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB011176
KNApSAcK IDNot Available
Chemspider ID17646
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound18686
PDB IDNot Available
ChEBI ID88965
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1036791
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .