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Showing metabocard for Methyl 2-heptenoate (HMDB0039872)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:24:39 UTC
Update Date2023-02-21 17:27:15 UTC
HMDB IDHMDB0039872
Secondary Accession Numbers
  • HMDB39872
Metabolite Identification
Common NameMethyl 2-heptenoate
DescriptionMethyl 2-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 Methyl 2-heptenoate.
Structure
Data?1677000435
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0039872 (Methyl 2-heptenoate)


  Mrv0541 05061311272D          

 10  9  0  0  0  0            999 V2000
    3.3000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    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
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    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
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    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  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  2  1  0  0  0  0
 10  8  1  0  0  0  0
M  END
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3D MOL for HMDB0039872 (Methyl 2-heptenoate)

HMDB0039872
     RDKit          3D
Methyl 2-heptenoate
 24 23  0  0  0  0  0  0  0  0999 V2000
   -3.0987    1.3072    0.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0599    0.2223    0.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9686   -0.4884   -1.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8737   -1.5531   -0.8909 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4146   -0.8713   -0.5482 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0695   -1.1225    0.5712 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3187   -0.4063    0.8163 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9448   -0.6357    1.8695 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8251    0.5067   -0.0691 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0325    1.2202    0.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0089    1.0425   -0.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7075    2.2941   -0.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4349    1.4225    1.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3576   -0.5409    1.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0778    0.6640    0.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7775    0.1627   -1.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9059   -1.0524   -1.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1456   -2.2176   -0.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7832   -2.1741   -1.7830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8306   -0.1497   -1.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6699   -1.8435    1.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8011    0.5110    0.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4025    1.6357   -0.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8903    2.0664    0.8314 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  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  6 21  1  0
 10 22  1  0
 10 23  1  0
 10 24  1  0
M  END
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3D SDF for HMDB0039872 (Methyl 2-heptenoate)


  Mrv0541 05061311272D          

 10  9  0  0  0  0            999 V2000
    3.3000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    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
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    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
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    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  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  2  1  0  0  0  0
 10  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039872

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCC\C=C\C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C8H14O2/c1-3-4-5-6-7-8(9)10-2/h6-7H,3-5H2,1-2H3/b7-6+

> <INCHI_KEY>
IQQDLHGWGKEQDS-VOTSOKGWSA-N

> <FORMULA>
C8H14O2

> <MOLECULAR_WEIGHT>
142.1956

> <EXACT_MASS>
142.099379692

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
16.810195693402292

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (2E)-hept-2-enoate

> <ALOGPS_LOGP>
2.79

> <JCHEM_LOGP>
2.6325156716666664

> <ALOGPS_LOGS>
-2.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.783943651171005

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
41.537000000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.20e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (2E)-hept-2-enoate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0039872 (Methyl 2-heptenoate)

HMDB0039872
     RDKit          3D
Methyl 2-heptenoate
 24 23  0  0  0  0  0  0  0  0999 V2000
   -3.0987    1.3072    0.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0599    0.2223    0.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9686   -0.4884   -1.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8737   -1.5531   -0.8909 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4146   -0.8713   -0.5482 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0695   -1.1225    0.5712 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3187   -0.4063    0.8163 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9448   -0.6357    1.8695 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8251    0.5067   -0.0691 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0325    1.2202    0.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0089    1.0425   -0.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7075    2.2941   -0.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4349    1.4225    1.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3576   -0.5409    1.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0778    0.6640    0.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7775    0.1627   -1.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9059   -1.0524   -1.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1456   -2.2176   -0.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7832   -2.1741   -1.7830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8306   -0.1497   -1.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6699   -1.8435    1.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8011    0.5110    0.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4025    1.6357   -0.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8903    2.0664    0.8314 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  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  6 21  1  0
 10 22  1  0
 10 23  1  0
 10 24  1  0
M  END
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PDB for HMDB0039872 (Methyl 2-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       6.160   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.080  -2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.000  -2.667   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -2.310  -1.334   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   10                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    2    8                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END
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3D PDB for HMDB0039872 (Methyl 2-heptenoate)

COMPND    HMDB0039872
HETATM    1  C1  UNL     1      -3.099   1.307   0.287  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.060   0.222   0.275  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.969  -0.488  -1.048  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.874  -1.553  -0.891  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.415  -0.871  -0.548  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.070  -1.122   0.571  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.319  -0.406   0.816  1.00  0.00           C  
HETATM    8  O1  UNL     1       2.945  -0.636   1.870  1.00  0.00           O  
HETATM    9  O2  UNL     1       2.825   0.507  -0.069  1.00  0.00           O  
HETATM   10  C8  UNL     1       4.033   1.220   0.134  1.00  0.00           C  
HETATM   11  H1  UNL     1      -4.009   1.043  -0.284  1.00  0.00           H  
HETATM   12  H2  UNL     1      -2.707   2.294  -0.051  1.00  0.00           H  
HETATM   13  H3  UNL     1      -3.435   1.423   1.354  1.00  0.00           H  
HETATM   14  H4  UNL     1      -2.358  -0.541   1.036  1.00  0.00           H  
HETATM   15  H5  UNL     1      -1.078   0.664   0.487  1.00  0.00           H  
HETATM   16  H6  UNL     1      -1.778   0.163  -1.901  1.00  0.00           H  
HETATM   17  H7  UNL     1      -2.906  -1.052  -1.246  1.00  0.00           H  
HETATM   18  H8  UNL     1      -1.146  -2.218  -0.047  1.00  0.00           H  
HETATM   19  H9  UNL     1      -0.783  -2.174  -1.783  1.00  0.00           H  
HETATM   20  H10 UNL     1       0.831  -0.150  -1.231  1.00  0.00           H  
HETATM   21  H11 UNL     1       0.670  -1.843   1.271  1.00  0.00           H  
HETATM   22  H12 UNL     1       4.801   0.511   0.560  1.00  0.00           H  
HETATM   23  H13 UNL     1       4.403   1.636  -0.824  1.00  0.00           H  
HETATM   24  H14 UNL     1       3.890   2.066   0.831  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3   14   15
CONECT    3    4   16   17
CONECT    4    5   18   19
CONECT    5    6    6   20
CONECT    6    7   21
CONECT    7    8    8    9
CONECT    9   10
CONECT   10   22   23   24
END
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SMILES for HMDB0039872 (Methyl 2-heptenoate)

CCCC\C=C\C(=O)OC
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INCHI for HMDB0039872 (Methyl 2-heptenoate)

InChI=1S/C8H14O2/c1-3-4-5-6-7-8(9)10-2/h6-7H,3-5H2,1-2H3/b7-6+
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Methyl 2-heptenoic acidGenerator
Chemical FormulaC8H14O2
Average Molecular Weight142.1956
Monoisotopic Molecular Weight142.099379692
IUPAC Namemethyl (2E)-hept-2-enoate
Traditional Namemethyl (2E)-hept-2-enoate
CAS Registry Number22104-69-4
SMILES
CCCC\C=C\C(=O)OC
InChI Identifier
InChI=1S/C8H14O2/c1-3-4-5-6-7-8(9)10-2/h6-7H,3-5H2,1-2H3/b7-6+
InChI KeyIQQDLHGWGKEQDS-VOTSOKGWSA-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
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate 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 DescriptorsNot Available
Ontology
Not AvailableNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility480.5 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.72 g/LALOGPS
logP2.79ALOGPS
logP2.63ChemAxon
logS-2.3ALOGPS
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity41.54 m³·mol⁻¹ChemAxon
Polarizability16.81 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]+135.49531661259
DarkChem[M-H]-131.9131661259
DeepCCS[M+H]+126.25930932474
DeepCCS[M-H]-122.42930932474
DeepCCS[M-2H]-159.23230932474
DeepCCS[M+Na]+134.90130932474
AllCCS[M+H]+135.232859911
AllCCS[M+H-H2O]+131.132859911
AllCCS[M+NH4]+139.032859911
AllCCS[M+Na]+140.132859911
AllCCS[M-H]-135.832859911
AllCCS[M+Na-2H]-138.232859911
AllCCS[M+HCOO]-140.832859911

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, 2022.6.43 minutes32390414
Predicted by Siyang on May 30, 202215.4875 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20224.79 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2108.8 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid501.7 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid191.6 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid352.5 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid279.3 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid616.1 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 Acid617.8 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)120.4 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1392.3 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid461.5 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1281.8 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid426.3 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid372.0 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate467.8 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA516.6 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water17.6 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Methyl 2-heptenoateCCCC\C=C\C(=O)OC1378.8Standard polar33892256
Methyl 2-heptenoateCCCC\C=C\C(=O)OC1045.2Standard non polar33892256
Methyl 2-heptenoateCCCC\C=C\C(=O)OC1129.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Methyl 2-heptenoate EI-B (Non-derivatized)splash10-06rl-9200000000-0c0aee09409e7fa0c2492017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Methyl 2-heptenoate EI-B (Non-derivatized)splash10-06rl-9200000000-0c0aee09409e7fa0c2492018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methyl 2-heptenoate GC-MS (Non-derivatized) - 70eV, Positivesplash10-002f-9200000000-c71b0643c269d65814e02017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methyl 2-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 - Methyl 2-heptenoate 10V, Positive-QTOFsplash10-01ox-2900000000-b52872772810a45d07842016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 2-heptenoate 20V, Positive-QTOFsplash10-014l-9400000000-bfbc24793aaa58710a442016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 2-heptenoate 40V, Positive-QTOFsplash10-066u-9000000000-e83c18ceea84c9fde6b22016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 2-heptenoate 10V, Negative-QTOFsplash10-0006-0900000000-5df433ef80fd6351da752016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 2-heptenoate 20V, Negative-QTOFsplash10-052f-2900000000-566e18d7330a9f3568532016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 2-heptenoate 40V, Negative-QTOFsplash10-0a4l-9200000000-fa14f6bebeab64c61dda2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 2-heptenoate 10V, Positive-QTOFsplash10-0a4l-9200000000-207cf0007a85293ecdc62021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 2-heptenoate 20V, Positive-QTOFsplash10-0a4l-9000000000-e741b6b8331c531f8b532021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 2-heptenoate 40V, Positive-QTOFsplash10-0a4i-9000000000-4c02dc0a2e5d22b1301f2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 2-heptenoate 10V, Negative-QTOFsplash10-0a4i-0900000000-d080572c81535014c2292021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 2-heptenoate 20V, Negative-QTOFsplash10-052f-9500000000-4d1493c6da5dc1b47f8e2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 2-heptenoate 40V, Negative-QTOFsplash10-0aor-9000000000-e7cd716bcc0ff65060ee2021-09-24Wishart 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 IDFDB019531
KNApSAcK IDNot Available
Chemspider ID4519485
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5368087
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1880661
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.