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Showing metabocard for Ethyl nonanoate (HMDB0040193)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:44:00 UTC
Update Date2021-09-07 17:05:38 UTC
HMDB IDHMDB0040193
Secondary Accession Numbers
  • HMDB40193
Metabolite Identification
Common NameEthyl nonanoate
DescriptionEthyl nonanoate, also known as ethyl pelargonate or fema 2447, is a fatty acid ethyl ester of nonanoic acid. It has a role as a metabolite. It derives from a nonanoic acid. Ethyl nonanoate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Ethyl nonanoate is a very hydrophobic molecule, practically insoluble in water, and relatively neutral.
Structure
Data?1563863503
MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0040193 (Ethyl nonanoate)


  Mrv1652305271900112D          

 13 12  0  0  0  0            999 V2000
    3.1086   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9677   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8230   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2533   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6809   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3954   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1099   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8243   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8243   -2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  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  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13  4  1  0  0  0  0
 13 11  1  0  0  0  0
M  END
Download

3D MOL for HMDB0040193 (Ethyl nonanoate)

Download
3D SDF for HMDB0040193 (Ethyl nonanoate)

  Mrv1652305271900112D          

 13 12  0  0  0  0            999 V2000
    3.1086   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9677   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8230   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2533   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6809   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3954   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1099   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8243   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8243   -2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  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  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13  4  1  0  0  0  0
 13 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040193

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCC(=O)OCC

> <INCHI_IDENTIFIER>
InChI=1S/C11H22O2/c1-3-5-6-7-8-9-10-11(12)13-4-2/h3-10H2,1-2H3

> <INCHI_KEY>
BYEVBITUADOIGY-UHFFFAOYSA-N

> <FORMULA>
C11H22O2

> <MOLECULAR_WEIGHT>
186.2912

> <EXACT_MASS>
186.161979948

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
23.764619087394397

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl nonanoate

> <ALOGPS_LOGP>
4.45

> <JCHEM_LOGP>
3.647304133333334

> <ALOGPS_LOGS>
-3.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.032123337017739

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
54.3943

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.56e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl nonanoate

> <JCHEM_VEBER_RULE>
1

$$$$

Download
3D-SDF for HMDB0040193 (Ethyl nonanoate)
https://cactus.nci.nih.gov/chemical/structure/CCCCCCCCC(=O)OCC/file?format=sd...
 OpenBabel09142113263D
Jmol version 14.31.45  2021-07-21 05:08 EXTRACT: ({0:34})
 35 34  0  0  0  0  0  0  0  0999 V2000
    7.1039   -0.4391   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8813    0.4808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6065   -0.3653   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3839    0.5545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1092   -0.2916   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8865    0.6283   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3883   -0.2178   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6109    0.7021   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8665   -0.1313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7912   -1.3372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0685    0.4662   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2346   -0.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5037    0.4556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0854   -1.0681    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0854   -1.0681   -0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0121    0.1637   -0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8999    1.1098    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8999    1.1098   -0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5880   -0.9945   -0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5880   -0.9945    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025    1.1836    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025    1.1836   -0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0906   -0.9206   -0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0906   -0.9206    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9051    1.2573    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9051    1.2573   -0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4068   -0.8469   -0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4068   -0.8469    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5923    1.3311    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5923    1.3311   -0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2202   -1.0282   -0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2202   -1.0282    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3791   -0.1939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5180    1.0847    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5180    1.0847   -0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3  4  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  5  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
M  END
$$$$

Download
PDB for HMDB0040193 (Ethyl nonanoate)
HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  C   UNK     0       5.803  -4.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      20.473  -3.231   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.136  -3.231   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      19.139  -4.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.470  -4.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.804  -3.231   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.137  -4.001   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.471  -3.231   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.805  -4.001   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.138  -3.231   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      16.472  -4.001   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      16.472  -5.541   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      17.806  -3.231   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2   13                                                       
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13    4   11                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

Download
3D PDB for HMDB0040193 (Ethyl nonanoate)
COMPND    https://cactus.nci.nih.gov/chemical/structure/CCCCCCCCC(=O)OCC/file?format=sd... 
AUTHOR    GENERATED BY OPEN BABEL 3.1.0
HETATM    1  C   UNL     1       7.104  -0.439   0.000  1.00  0.00           C  
HETATM    2  C   UNL     1       5.881   0.481   0.000  1.00  0.00           C  
HETATM    3  C   UNL     1       4.606  -0.365   0.000  1.00  0.00           C  
HETATM    4  C   UNL     1       3.384   0.554   0.000  1.00  0.00           C  
HETATM    5  C   UNL     1       2.109  -0.292   0.000  1.00  0.00           C  
HETATM    6  C   UNL     1       0.886   0.628   0.000  1.00  0.00           C  
HETATM    7  C   UNL     1      -0.388  -0.218   0.000  1.00  0.00           C  
HETATM    8  C   UNL     1      -1.611   0.702   0.000  1.00  0.00           C  
HETATM    9  C   UNL     1      -2.866  -0.131   0.000  1.00  0.00           C  
HETATM   10  O   UNL     1      -2.791  -1.337   0.000  1.00  0.00           O  
HETATM   11  O   UNL     1      -4.069   0.466   0.000  1.00  0.00           O  
HETATM   12  C   UNL     1      -5.235  -0.399   0.000  1.00  0.00           C  
HETATM   13  C   UNL     1      -6.504   0.456   0.000  1.00  0.00           C  
HETATM   14  H   UNL     1       7.085  -1.068   0.890  1.00  0.00           H  
HETATM   15  H   UNL     1       7.085  -1.068  -0.890  1.00  0.00           H  
HETATM   16  H   UNL     1       8.012   0.164   0.000  1.00  0.00           H  
HETATM   17  H   UNL     1       5.900   1.110   0.890  1.00  0.00           H  
HETATM   18  H   UNL     1       5.900   1.110  -0.890  1.00  0.00           H  
HETATM   19  H   UNL     1       4.588  -0.995  -0.890  1.00  0.00           H  
HETATM   20  H   UNL     1       4.588  -0.995   0.890  1.00  0.00           H  
HETATM   21  H   UNL     1       3.402   1.184   0.890  1.00  0.00           H  
HETATM   22  H   UNL     1       3.402   1.184  -0.890  1.00  0.00           H  
HETATM   23  H   UNL     1       2.091  -0.921  -0.890  1.00  0.00           H  
HETATM   24  H   UNL     1       2.091  -0.921   0.890  1.00  0.00           H  
HETATM   25  H   UNL     1       0.905   1.257   0.890  1.00  0.00           H  
HETATM   26  H   UNL     1       0.905   1.257  -0.890  1.00  0.00           H  
HETATM   27  H   UNL     1      -0.407  -0.847  -0.890  1.00  0.00           H  
HETATM   28  H   UNL     1      -0.407  -0.847   0.890  1.00  0.00           H  
HETATM   29  H   UNL     1      -1.592   1.331   0.890  1.00  0.00           H  
HETATM   30  H   UNL     1      -1.592   1.331  -0.890  1.00  0.00           H  
HETATM   31  H   UNL     1      -5.220  -1.028  -0.890  1.00  0.00           H  
HETATM   32  H   UNL     1      -5.220  -1.028   0.890  1.00  0.00           H  
HETATM   33  H   UNL     1      -7.379  -0.194   0.000  1.00  0.00           H  
HETATM   34  H   UNL     1      -6.518   1.085   0.890  1.00  0.00           H  
HETATM   35  H   UNL     1      -6.518   1.085  -0.890  1.00  0.00           H  
CONECT    1    2   14   15   16                                       
CONECT    2    1    3   17   18                                       
CONECT    3    2    4   19   20                                       
CONECT    4    3    5   21   22                                       
CONECT    5    4    6   23   24                                       
CONECT    6    5    7   25   26                                       
CONECT    7    6    8   27   28                                       
CONECT    8    7    9   29   30                                       
CONECT    9    8   10   10   11                                       
CONECT   10    9    9                                                 
CONECT   11    9   12                                                 
CONECT   12   11   13   31   32                                       
CONECT   13   12   33   34   35                                       
CONECT   14    1                                                      
CONECT   15    1                                                      
CONECT   16    1                                                      
CONECT   17    2                                                      
CONECT   18    2                                                      
CONECT   19    3                                                      
CONECT   20    3                                                      
CONECT   21    4                                                      
CONECT   22    4                                                      
CONECT   23    5                                                      
CONECT   24    5                                                      
CONECT   25    6                                                      
CONECT   26    6                                                      
CONECT   27    7                                                      
CONECT   28    7                                                      
CONECT   29    8                                                      
CONECT   30    8                                                      
CONECT   31   12                                                      
CONECT   32   12                                                      
CONECT   33   13                                                      
CONECT   34   13                                                      
CONECT   35   13                                                      
MASTER        0    0    0    0    0    0    0    0   35    0   35    0
END

Download
SMILES for HMDB0040193 (Ethyl nonanoate)
CCCCCCCCC(=O)OCC
Download
INCHI for HMDB0040193 (Ethyl nonanoate)
InChI=1S/C11H22O2/c1-3-5-6-7-8-9-10-11(12)13-4-2/h3-10H2,1-2H3
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
Ethyl pelargonateChEBI
Nonanoic acid ethyl esterChEBI
Pelargonic acid ethyl esterChEBI
Ethyl pelargonic acidGenerator
Nonanoate ethyl esterGenerator
Pelargonate ethyl esterGenerator
Ethyl nonanoic acidGenerator
Ethyl N-nonanoateHMDB
Ethyl nonylateHMDB
FEMA 2447HMDB
Nonanoic acid, ethyl esterHMDB
Wine etherHMDB
Chemical FormulaC11H22O2
Average Molecular Weight186.2912
Monoisotopic Molecular Weight186.161979948
IUPAC Nameethyl nonanoate
Traditional Nameethyl nonanoate
CAS Registry Number123-29-5
SMILES
CCCCCCCCC(=O)OCC
InChI Identifier
InChI=1S/C11H22O2/c1-3-5-6-7-8-9-10-11(12)13-4-2/h3-10H2,1-2H3
InChI KeyBYEVBITUADOIGY-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty acid esters  
Direct ParentFatty acid esters  
Alternative Parents
Substituents
  • Fatty acid 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
Disposition
Route of exposure:
Source:
Biological location:
Process
Naturally occurring process:
Role
Industrial application:
Biological role:
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-44.5 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.03 mg/mL at 25 °CNot Available
LogPNot AvailableNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.026 g/LALOGPS
logP4.45ALOGPS
logP3.65ChemAxon
logS-3.9ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity54.39 m³·mol⁻¹ChemAxon
Polarizability23.76 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Spectral Properties
Collision Cross Sections
NameAdductTypeData SourceValueReference
DarkChem[M+H]+PredictedNot Available146.68231661259  
DarkChem[M-H]-PredictedNot Available145.35531661259  
Retention Indices
Underivatized
Not Available
Derivatized
Not Available
Spectra
GC-MS
Spectrum TypeDescriptionSplash KeyDeposition DateView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-000l-9100000000-486ab8e24881488c2e5e2017-09-12View Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-000l-9100000000-ec6b2f11765bff0f80ab2017-09-12View Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-000l-9100000000-25aeab30af507c69c9d52017-09-12View Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-000l-9100000000-486ab8e24881488c2e5e2018-05-18View Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-000l-9100000000-ec6b2f11765bff0f80ab2018-05-18View Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-000l-9100000000-25aeab30af507c69c9d52018-05-18View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-08i3-9400000000-54bd47e0888bf968327b2016-09-22View Spectrum
LC-MS/MS
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum -  10V, Positivesplash10-000i-1900000000-999b4973d4156588eeb52016-08-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum -  20V, Positivesplash10-0007-8900000000-0d53bdb4b67d146361962016-08-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum -  40V, Positivesplash10-052f-9000000000-20a3fc542dffa98902232016-08-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum -  10V, Negativesplash10-000i-1900000000-fb1aa4268d951259b1d82016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum -  20V, Negativesplash10-000i-3900000000-928bfeba4d2ec52a45562016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum -  40V, Negativesplash10-052p-9400000000-088b5a5a773b8767b6692016-08-03View Spectrum
NMR
Spectrum TypeDescriptionDeposition DateView
1D NMR1H NMR Spectrum (1D, 90 MHz, CDCl3, experimental)2016-09-19View Spectrum
1D NMR13C NMR Spectrum (1D, 25.16 MHz, CDCl3, experimental)2016-09-19View Spectrum
Biological Properties
Cellular Locations
  • Extracellular
    • 

  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB019905  
KNApSAcK IDNot Available
Chemspider ID28991  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound31251  
PDB IDNot Available
ChEBI ID87501  
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
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.