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Showing metabocard for cis-Ethyl 4-heptenoate (HMDB0032265)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:48:49 UTC
Update Date2023-02-21 17:21:49 UTC
HMDB IDHMDB0032265
Secondary Accession Numbers
  • HMDB32265
Metabolite Identification
Common Namecis-Ethyl 4-heptenoate
Descriptioncis-Ethyl 4-heptenoate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review a small amount of articles have been published on cis-Ethyl 4-heptenoate.
Structure
Data?1677000109
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032265 (cis-Ethyl 4-heptenoate)


  Mrv0541 05061306262D          

 11 10  0  0  0  0            999 V2000
    2.4454   -1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    0.3020    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  2  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  2  0  0  0  0
 11  4  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
Download

3D MOL for HMDB0032265 (cis-Ethyl 4-heptenoate)

HMDB0032265
     RDKit          3D
cis-Ethyl 4-heptenoate
 27 26  0  0  0  0  0  0  0  0999 V2000
    3.9431    0.9619   -0.5982 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2742    0.9047    0.7707 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9197    1.4608    0.6892 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7982    0.8565    0.9569 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7013   -0.5309    1.4001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1203   -1.4099    0.4477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5076   -0.9601    0.3044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9429    0.0236    0.9364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4003   -1.6055   -0.5392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7397   -1.1940   -0.6960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8560    0.2134   -1.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0319    0.8889   -0.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6256    1.8764   -1.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5773    0.0797   -1.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2842   -0.1170    1.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8723    1.5044    1.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8127    2.5277    0.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1402    1.4433    0.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2513   -0.5797    2.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6685   -1.0136    1.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1295   -2.4453    0.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3978   -1.3607   -0.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3606   -1.3504    0.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1743   -1.8597   -1.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9103    0.3663   -1.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2381    0.3408   -2.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6381    0.9783   -0.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 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
  4 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
 10 23  1  0
 10 24  1  0
 11 25  1  0
 11 26  1  0
 11 27  1  0
M  END
Download

3D SDF for HMDB0032265 (cis-Ethyl 4-heptenoate)


  Mrv0541 05061306262D          

 11 10  0  0  0  0            999 V2000
    2.4454   -1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    0.3020    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  2  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  2  0  0  0  0
 11  4  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032265

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOC(=O)CC\C=C/CC

> <INCHI_IDENTIFIER>
InChI=1S/C9H16O2/c1-3-5-6-7-8-9(10)11-4-2/h5-6H,3-4,7-8H2,1-2H3/b6-5-

> <INCHI_KEY>
GITGIBUELGTBSG-WAYWQWQTSA-N

> <FORMULA>
C9H16O2

> <MOLECULAR_WEIGHT>
156.2221

> <EXACT_MASS>
156.115029756

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
18.421041292315028

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl (4Z)-hept-4-enoate

> <ALOGPS_LOGP>
2.77

> <JCHEM_LOGP>
2.3962451466666663

> <ALOGPS_LOGS>
-2.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.0355351276739935

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
46.30890000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.80e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl (4Z)-hept-4-enoate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0032265 (cis-Ethyl 4-heptenoate)

HMDB0032265
     RDKit          3D
cis-Ethyl 4-heptenoate
 27 26  0  0  0  0  0  0  0  0999 V2000
    3.9431    0.9619   -0.5982 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2742    0.9047    0.7707 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9197    1.4608    0.6892 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7982    0.8565    0.9569 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7013   -0.5309    1.4001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1203   -1.4099    0.4477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5076   -0.9601    0.3044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9429    0.0236    0.9364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4003   -1.6055   -0.5392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7397   -1.1940   -0.6960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8560    0.2134   -1.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0319    0.8889   -0.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6256    1.8764   -1.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5773    0.0797   -1.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2842   -0.1170    1.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8723    1.5044    1.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8127    2.5277    0.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1402    1.4433    0.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2513   -0.5797    2.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6685   -1.0136    1.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1295   -2.4453    0.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3978   -1.3607   -0.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3606   -1.3504    0.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1743   -1.8597   -1.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9103    0.3663   -1.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2381    0.3408   -2.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6381    0.9783   -0.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 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
  4 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
 10 23  1  0
 10 24  1  0
 11 25  1  0
 11 26  1  0
 11 27  1  0
M  END
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PDB for HMDB0032265 (cis-Ethyl 4-heptenoate)

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       4.565  -3.286   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.104   0.564   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.565  -1.746   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.898  -0.976   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.898   0.564   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.565   1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.231   0.564   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.897   1.334   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.897   2.874   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       0.564   0.564   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2   11                                                       
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    4    9                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END
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3D PDB for HMDB0032265 (cis-Ethyl 4-heptenoate)

COMPND    HMDB0032265
HETATM    1  C1  UNL     1       3.943   0.962  -0.598  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.274   0.905   0.771  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.920   1.461   0.689  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.798   0.857   0.957  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.701  -0.531   1.400  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.120  -1.410   0.448  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.508  -0.960   0.304  1.00  0.00           C  
HETATM    8  O1  UNL     1      -1.943   0.024   0.936  1.00  0.00           O  
HETATM    9  O2  UNL     1      -2.400  -1.606  -0.539  1.00  0.00           O  
HETATM   10  C8  UNL     1      -3.740  -1.194  -0.696  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.856   0.213  -1.211  1.00  0.00           C  
HETATM   12  H1  UNL     1       5.032   0.889  -0.509  1.00  0.00           H  
HETATM   13  H2  UNL     1       3.626   1.876  -1.122  1.00  0.00           H  
HETATM   14  H3  UNL     1       3.577   0.080  -1.175  1.00  0.00           H  
HETATM   15  H4  UNL     1       3.284  -0.117   1.100  1.00  0.00           H  
HETATM   16  H5  UNL     1       3.872   1.504   1.499  1.00  0.00           H  
HETATM   17  H6  UNL     1       1.813   2.528   0.361  1.00  0.00           H  
HETATM   18  H7  UNL     1      -0.140   1.443   0.839  1.00  0.00           H  
HETATM   19  H8  UNL     1       0.251  -0.580   2.430  1.00  0.00           H  
HETATM   20  H9  UNL     1       1.668  -1.014   1.487  1.00  0.00           H  
HETATM   21  H10 UNL     1      -0.129  -2.445   0.805  1.00  0.00           H  
HETATM   22  H11 UNL     1       0.398  -1.361  -0.533  1.00  0.00           H  
HETATM   23  H12 UNL     1      -4.361  -1.350   0.196  1.00  0.00           H  
HETATM   24  H13 UNL     1      -4.174  -1.860  -1.498  1.00  0.00           H  
HETATM   25  H14 UNL     1      -4.910   0.366  -1.526  1.00  0.00           H  
HETATM   26  H15 UNL     1      -3.238   0.341  -2.114  1.00  0.00           H  
HETATM   27  H16 UNL     1      -3.638   0.978  -0.440  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3   15   16
CONECT    3    4    4   17
CONECT    4    5   18
CONECT    5    6   19   20
CONECT    6    7   21   22
CONECT    7    8    8    9
CONECT    9   10
CONECT   10   11   23   24
CONECT   11   25   26   27
END
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SMILES for HMDB0032265 (cis-Ethyl 4-heptenoate)

CCOC(=O)CC\C=C/CC
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INCHI for HMDB0032265 (cis-Ethyl 4-heptenoate)

InChI=1S/C9H16O2/c1-3-5-6-7-8-9(10)11-4-2/h5-6H,3-4,7-8H2,1-2H3/b6-5-
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View in JSmolView Stereo Labels
Synonyms
ValueSource
cis-Ethyl 4-heptenoic acidGenerator
Ethyl (4E)-4-heptenoateHMDB
Ethyl (e)-hept-4-enoateHMDB
Ethyl (Z)-hept-4-enoateHMDB
Ethyl ester(e)-4-heptenoic acidHMDB
Ethyl ester(Z)-4-heptenoic acidHMDB
Chemical FormulaC9H16O2
Average Molecular Weight156.2221
Monoisotopic Molecular Weight156.115029756
IUPAC Nameethyl (4Z)-hept-4-enoate
Traditional Nameethyl (4Z)-hept-4-enoate
CAS Registry Number39924-27-1
SMILES
CCOC(=O)CC\C=C/CC
InChI Identifier
InChI=1S/C9H16O2/c1-3-5-6-7-8-9(10)11-4-2/h5-6H,3-4,7-8H2,1-2H3/b6-5-
InChI KeyGITGIBUELGTBSG-WAYWQWQTSA-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 DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.78 g/LALOGPS
logP2.77ALOGPS
logP2.4ChemAxon
logS-2.3ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity46.31 m³·mol⁻¹ChemAxon
Polarizability18.42 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]+139.25231661259
DarkChem[M-H]-134.60431661259
DeepCCS[M+H]+136.66530932474
DeepCCS[M-H]-133.60230932474
DeepCCS[M-2H]-170.5430932474
DeepCCS[M+Na]+145.82230932474
AllCCS[M+H]+138.832859911
AllCCS[M+H-H2O]+134.832859911
AllCCS[M+NH4]+142.532859911
AllCCS[M+Na]+143.632859911
AllCCS[M-H]-140.132859911
AllCCS[M+Na-2H]-142.132859911
AllCCS[M+HCOO]-144.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
cis-Ethyl 4-heptenoateCCOC(=O)CC\C=C/CC1400.7Standard polar33892256
cis-Ethyl 4-heptenoateCCOC(=O)CC\C=C/CC1061.3Standard non polar33892256
cis-Ethyl 4-heptenoateCCOC(=O)CC\C=C/CC1121.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - cis-Ethyl 4-heptenoate GC-MS (Non-derivatized) - 70eV, Positivesplash10-00o0-9100000000-27584434f33425fc79962017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - cis-Ethyl 4-heptenoate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - cis-Ethyl 4-heptenoate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-Ethyl 4-heptenoate 10V, Negative-QTOFsplash10-0a4i-1900000000-680b7f3e642b5f103a392016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-Ethyl 4-heptenoate 20V, Negative-QTOFsplash10-0a4i-6900000000-be79f2a285add2bff28e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-Ethyl 4-heptenoate 40V, Negative-QTOFsplash10-052g-9200000000-3386fd6f043845c2216c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-Ethyl 4-heptenoate 10V, Negative-QTOFsplash10-0a4i-0900000000-59f5d41da4a0e4d9a5f92021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-Ethyl 4-heptenoate 20V, Negative-QTOFsplash10-0a4i-4900000000-f6b3040ecad549bdfb092021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-Ethyl 4-heptenoate 40V, Negative-QTOFsplash10-0a4i-9300000000-917c5beaa25f780aa74a2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-Ethyl 4-heptenoate 10V, Positive-QTOFsplash10-0a4i-2900000000-acc89e751f00dd96f64d2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-Ethyl 4-heptenoate 20V, Positive-QTOFsplash10-0901-9500000000-2ecf661e56a91a10f4ed2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-Ethyl 4-heptenoate 40V, Positive-QTOFsplash10-014l-9000000000-4e1e50ed30845ae550d02016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-Ethyl 4-heptenoate 10V, Positive-QTOFsplash10-02ai-9400000000-e77ccdf47e8fdd0c551c2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-Ethyl 4-heptenoate 20V, Positive-QTOFsplash10-0api-9000000000-d5869e4e1e1e1b2e42a02021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-Ethyl 4-heptenoate 40V, Positive-QTOFsplash10-05mo-9000000000-04717907891a42ff27552021-09-24Wishart 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
  • 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 IDFDB009388
KNApSAcK IDNot Available
Chemspider ID20121597
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound15824502
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents 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. (). EAFUS: Everything Added to Food in the United States.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.