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Showing metabocard for Methyl 3-Octenoate (HMDB0059728)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-02-26 19:00:40 UTC
Update Date2023-02-21 17:29:16 UTC
HMDB IDHMDB0059728
Secondary Accession Numbers
  • HMDB59728
Metabolite Identification
Common NameMethyl 3-Octenoate
DescriptionMethyl 3-Octenoate 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. Methyl 3-Octenoate is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Data?1677000556
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0059728 (Methyl 3-Octenoate)


  Mrv0541 02261312002D          

 11 10  0  0  0  0            999 V2000
    2.4750    0.0000    0.0000 O   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
    2.4750    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
Download

3D MOL for HMDB0059728 (Methyl 3-Octenoate)

HMDB0059728
     RDKit          3D
Methyl 3-Octenoate
 27 26  0  0  0  0  0  0  0  0999 V2000
    4.5614    0.5283   -0.4034 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4818   -0.1459    0.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0921    0.1871   -0.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0845   -0.5277    0.6479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3219   -0.2889    0.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6638    0.4838   -0.8053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0696    0.7249   -1.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0554    0.0113   -0.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0584   -1.2476   -0.2381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0806    0.7123    0.2411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0392    0.0494    1.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8476   -0.0950   -1.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4165    0.7196    0.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2598    1.5200   -0.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6157   -1.2292    0.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4995    0.1846    1.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0183    1.2732   -0.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0593   -0.2694   -1.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3460   -1.5955    0.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1624   -0.1428    1.6921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0780   -0.7844    0.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1809    0.9383   -1.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1372    0.3033   -2.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3409    1.7837   -1.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7841   -0.4980    0.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4961   -0.6702    1.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5003    0.7960    1.6866 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  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
  6 22  1  0
  7 23  1  0
  7 24  1  0
 11 25  1  0
 11 26  1  0
 11 27  1  0
M  END
Download

3D SDF for HMDB0059728 (Methyl 3-Octenoate)


  Mrv0541 02261312002D          

 11 10  0  0  0  0            999 V2000
    2.4750    0.0000    0.0000 O   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
    2.4750    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0059728

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H16O2/c1-3-4-5-6-7-8-9(10)11-2/h6-7H,3-5,8H2,1-2H3/b7-6+

> <INCHI_KEY>
HAGXFSMJELVHFJ-VOTSOKGWSA-N

> <FORMULA>
C9H16O2

> <MOLECULAR_WEIGHT>
156.2221

> <EXACT_MASS>
156.115029756

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
18.812870432144223

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (3E)-oct-3-enoate

> <ALOGPS_LOGP>
3.19

> <JCHEM_LOGP>
2.4840058569999997

> <ALOGPS_LOGS>
-2.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.070653815111835

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
46.1613

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.84e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (3E)-oct-3-enoate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0059728 (Methyl 3-Octenoate)

HMDB0059728
     RDKit          3D
Methyl 3-Octenoate
 27 26  0  0  0  0  0  0  0  0999 V2000
    4.5614    0.5283   -0.4034 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4818   -0.1459    0.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0921    0.1871   -0.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0845   -0.5277    0.6479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3219   -0.2889    0.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6638    0.4838   -0.8053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0696    0.7249   -1.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0554    0.0113   -0.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0584   -1.2476   -0.2381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0806    0.7123    0.2411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0392    0.0494    1.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8476   -0.0950   -1.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4165    0.7196    0.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2598    1.5200   -0.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6157   -1.2292    0.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4995    0.1846    1.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0183    1.2732   -0.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0593   -0.2694   -1.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3460   -1.5955    0.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1624   -0.1428    1.6921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0780   -0.7844    0.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1809    0.9383   -1.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1372    0.3033   -2.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3409    1.7837   -1.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7841   -0.4980    0.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4961   -0.6702    1.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5003    0.7960    1.6866 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  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
  6 22  1  0
  7 23  1  0
  7 24  1  0
 11 25  1  0
 11 26  1  0
 11 27  1  0
M  END
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PDB for HMDB0059728 (Methyl 3-Octenoate)

HEADER    PROTEIN                                 26-FEB-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-FEB-13         0                                  
HETATM    1  O   UNK     0       4.620   0.000   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       4.620   2.667   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       6.160   2.667   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  C   UNK     0       0.000  -2.667   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.770  -4.001   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000  -5.335   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    5                                                  
CONECT    3    2    4                                                       
CONECT    4    3                                                            
CONECT    5    2    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END
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3D PDB for HMDB0059728 (Methyl 3-Octenoate)

COMPND    HMDB0059728
HETATM    1  C1  UNL     1       4.561   0.528  -0.403  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.482  -0.146   0.375  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.092   0.187  -0.190  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.084  -0.528   0.648  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.322  -0.289   0.222  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.664   0.484  -0.805  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.070   0.725  -1.234  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.055   0.011  -0.414  1.00  0.00           C  
HETATM    9  O1  UNL     1      -3.058  -1.248  -0.238  1.00  0.00           O  
HETATM   10  O2  UNL     1      -4.081   0.712   0.241  1.00  0.00           O  
HETATM   11  C9  UNL     1      -5.039   0.049   1.042  1.00  0.00           C  
HETATM   12  H1  UNL     1       4.848  -0.095  -1.274  1.00  0.00           H  
HETATM   13  H2  UNL     1       5.417   0.720   0.274  1.00  0.00           H  
HETATM   14  H3  UNL     1       4.260   1.520  -0.804  1.00  0.00           H  
HETATM   15  H4  UNL     1       3.616  -1.229   0.357  1.00  0.00           H  
HETATM   16  H5  UNL     1       3.499   0.185   1.443  1.00  0.00           H  
HETATM   17  H6  UNL     1       2.018   1.273  -0.190  1.00  0.00           H  
HETATM   18  H7  UNL     1       2.059  -0.269  -1.207  1.00  0.00           H  
HETATM   19  H8  UNL     1       1.346  -1.595   0.705  1.00  0.00           H  
HETATM   20  H9  UNL     1       1.162  -0.143   1.692  1.00  0.00           H  
HETATM   21  H10 UNL     1      -1.078  -0.784   0.799  1.00  0.00           H  
HETATM   22  H11 UNL     1       0.181   0.938  -1.324  1.00  0.00           H  
HETATM   23  H12 UNL     1      -2.137   0.303  -2.279  1.00  0.00           H  
HETATM   24  H13 UNL     1      -2.341   1.784  -1.304  1.00  0.00           H  
HETATM   25  H14 UNL     1      -5.784  -0.498   0.463  1.00  0.00           H  
HETATM   26  H15 UNL     1      -4.496  -0.670   1.718  1.00  0.00           H  
HETATM   27  H16 UNL     1      -5.500   0.796   1.687  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    6   21
CONECT    6    7   22
CONECT    7    8   23   24
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   25   26   27
END
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SMILES for HMDB0059728 (Methyl 3-Octenoate)

CCCC\C=C\CC(=O)OC
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INCHI for HMDB0059728 (Methyl 3-Octenoate)

InChI=1S/C9H16O2/c1-3-4-5-6-7-8-9(10)11-2/h6-7H,3-5,8H2,1-2H3/b7-6+
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Methyl 3-octenoic acidGenerator
Methyl (3E)-oct-3-enoic acidGenerator
Chemical FormulaC9H16O2
Average Molecular Weight156.2221
Monoisotopic Molecular Weight156.115029756
IUPAC Namemethyl (3E)-oct-3-enoate
Traditional Namemethyl (3E)-oct-3-enoate
CAS Registry NumberNot Available
SMILES
CCCC\C=C\CC(=O)OC
InChI Identifier
InChI=1S/C9H16O2/c1-3-4-5-6-7-8-9(10)11-2/h6-7H,3-5,8H2,1-2H3/b7-6+
InChI KeyHAGXFSMJELVHFJ-VOTSOKGWSA-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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acid esters
Direct ParentFatty 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 FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
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 Solubility0.38 g/LALOGPS
logP3.19ALOGPS
logP2.48ChemAxon
logS-2.6ALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity46.16 m³·mol⁻¹ChemAxon
Polarizability18.81 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]+139.37531661259
DarkChem[M-H]-136.29931661259
DeepCCS[M+H]+128.04230932474
DeepCCS[M-H]-124.21130932474
DeepCCS[M-2H]-160.98230932474
DeepCCS[M+Na]+136.77730932474
AllCCS[M+H]+139.332859911
AllCCS[M+H-H2O]+135.332859911
AllCCS[M+NH4]+143.132859911
AllCCS[M+Na]+144.132859911
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
Methyl 3-OctenoateCCCC\C=C\CC(=O)OC1421.7Standard polar33892256
Methyl 3-OctenoateCCCC\C=C\CC(=O)OC1086.7Standard non polar33892256
Methyl 3-OctenoateCCCC\C=C\CC(=O)OC1162.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Methyl 3-Octenoate GC-MS (Non-derivatized) - 70eV, Positivesplash10-05ox-9100000000-8a3102e45aca7127cdfa2017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methyl 3-Octenoate 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 3-Octenoate 10V, Positive-QTOFsplash10-0a6r-0900000000-8fe7d9488c9bff89c5382017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 3-Octenoate 20V, Positive-QTOFsplash10-0a7i-9500000000-6e7c8dde6cb2c6b721962017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 3-Octenoate 40V, Positive-QTOFsplash10-052o-9000000000-e9952f606b0c4d8853852017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 3-Octenoate 10V, Negative-QTOFsplash10-0a4i-0900000000-1f175c5f79adcc0364012017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 3-Octenoate 20V, Negative-QTOFsplash10-0ab9-1900000000-bd79de481ed1fe941c1d2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 3-Octenoate 40V, Negative-QTOFsplash10-0006-9100000000-c136502cdef94ca5816f2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 3-Octenoate 10V, Negative-QTOFsplash10-0ab9-0900000000-4aa91bce002c4d3602f62021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 3-Octenoate 20V, Negative-QTOFsplash10-0a4i-1900000000-cbf0d8d4a75455c2428d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 3-Octenoate 40V, Negative-QTOFsplash10-014l-9000000000-ac8bbfab7165dac45ed52021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 3-Octenoate 10V, Positive-QTOFsplash10-0aos-9100000000-e78f5fd7a56d2a8b91122021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 3-Octenoate 20V, Positive-QTOFsplash10-0aor-9000000000-9d01796e9ba3f1a563ab2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 3-Octenoate 40V, Positive-QTOFsplash10-0a4i-9000000000-045427384491bb2747d72021-09-25Wishart 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
  • Membrane (predicted from logP)
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 IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5364697
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. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.