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Showing metabocard for (E)-3-Octene (HMDB0061906)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2014-10-08 15:57:03 UTC
Update Date2022-03-07 03:17:49 UTC
HMDB IDHMDB0061906
Secondary Accession Numbers
  • HMDB61906
Metabolite Identification
Common Name(E)-3-Octene
Description(E)-3-Octene belongs to the class of organic compounds known as unsaturated aliphatic hydrocarbons. These are aliphatic Hydrocarbons that contains one or more unsaturated carbon atoms. These compounds contain one or more double or triple bonds (E)-3-Octene is possibly neutral.
Structure
Data?1563866245
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0061906 ((E)-3-Octene)


  Mrv0541 10081412352D          

 10  9  0  0  0  0            999 V2000
    2.0625    0.7145    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
    1.2375    0.7145    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
    0.8250    0.0000    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
    0.0000    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
    1.2375   -0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 H   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  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  5  1  0  0  0  0
 10  7  1  0  0  0  0
M  END
Download

3D MOL for HMDB0061906 ((E)-3-Octene)

HMDB0061906
     RDKit          3D
(E)-3-Octene
 24 23  0  0  0  0  0  0  0  0999 V2000
    3.4269    0.8185   -0.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2786   -0.2231    0.6527 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8814   -0.7716    0.6560 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9810   -0.3242   -0.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4082   -0.8561   -0.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4008    0.2640    0.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7842   -0.3687   -0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8694    0.6533    0.2407 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4815    1.1918   -0.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7261    1.6598   -0.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3032    0.3280   -1.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9787   -1.0435    0.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4909    0.2795    1.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5563   -1.5285    1.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2396    0.4393   -0.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5661   -1.6163    0.5607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6673   -1.3489   -1.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1682    0.7263    0.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2947    1.0245   -0.7815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7890   -1.1284    0.8133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9080   -0.8047   -1.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1789    1.1108   -0.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7396    0.1143    0.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5699    1.4038    1.0059 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  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  3 14  1  0
  4 15  1  0
  5 16  1  0
  5 17  1  0
  6 18  1  0
  6 19  1  0
  7 20  1  0
  7 21  1  0
  8 22  1  0
  8 23  1  0
  8 24  1  0
M  END
Download

3D SDF for HMDB0061906 ((E)-3-Octene)


  Mrv0541 10081412352D          

 10  9  0  0  0  0            999 V2000
    2.0625    0.7145    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
    1.2375    0.7145    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
    0.8250    0.0000    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
    0.0000    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
    1.2375   -0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 H   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  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  5  1  0  0  0  0
 10  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0061906

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]\C(CC)=C(\[H])CCCC

> <INCHI_IDENTIFIER>
InChI=1S/C8H16/c1-3-5-7-8-6-4-2/h5,7H,3-4,6,8H2,1-2H3/b7-5+

> <INCHI_KEY>
YCTDZYMMFQCTEO-FNORWQNLSA-N

> <FORMULA>
C8H16

> <MOLECULAR_WEIGHT>
112.2126

> <EXACT_MASS>
112.125200512

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
15.558013590303801

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3E)-oct-3-ene

> <ALOGPS_LOGP>
4.52

> <JCHEM_LOGP>
3.6583535659999997

> <ALOGPS_LOGS>
-4.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
39.7268

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.90e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3E)-oct-3-ene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0061906 ((E)-3-Octene)

HMDB0061906
     RDKit          3D
(E)-3-Octene
 24 23  0  0  0  0  0  0  0  0999 V2000
    3.4269    0.8185   -0.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2786   -0.2231    0.6527 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8814   -0.7716    0.6560 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9810   -0.3242   -0.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4082   -0.8561   -0.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4008    0.2640    0.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7842   -0.3687   -0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8694    0.6533    0.2407 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4815    1.1918   -0.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7261    1.6598   -0.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3032    0.3280   -1.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9787   -1.0435    0.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4909    0.2795    1.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5563   -1.5285    1.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2396    0.4393   -0.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5661   -1.6163    0.5607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6673   -1.3489   -1.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1682    0.7263    0.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2947    1.0245   -0.7815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7890   -1.1284    0.8133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9080   -0.8047   -1.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1789    1.1108   -0.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7396    0.1143    0.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5699    1.4038    1.0059 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  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  3 14  1  0
  4 15  1  0
  5 16  1  0
  5 17  1  0
  6 18  1  0
  6 19  1  0
  7 20  1  0
  7 21  1  0
  8 22  1  0
  8 23  1  0
  8 24  1  0
M  END
Download

PDB for HMDB0061906 ((E)-3-Octene)

HEADER    PROTEIN                                 08-OCT-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-OCT-14         0                                  
HETATM    1  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -5.335   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.770  -4.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -2.667   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  H   UNK     0       2.310  -1.334   0.000  0.00  0.00           H+0
HETATM   10  H   UNK     0      -0.770   1.334   0.000  0.00  0.00           H+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7    9                                                  
CONECT    6    4    8                                                       
CONECT    7    5    8   10                                                  
CONECT    8    6    7                                                       
CONECT    9    5                                                            
CONECT   10    7                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END
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3D PDB for HMDB0061906 ((E)-3-Octene)

COMPND    HMDB0061906
HETATM    1  C1  UNL     1       3.427   0.819  -0.422  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.279  -0.223   0.653  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.881  -0.772   0.656  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.981  -0.324  -0.216  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.408  -0.856  -0.228  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.401   0.264   0.027  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.784  -0.369  -0.002  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.869   0.653   0.241  1.00  0.00           C  
HETATM    9  H1  UNL     1       4.482   1.192  -0.370  1.00  0.00           H  
HETATM   10  H2  UNL     1       2.726   1.660  -0.260  1.00  0.00           H  
HETATM   11  H3  UNL     1       3.303   0.328  -1.410  1.00  0.00           H  
HETATM   12  H4  UNL     1       3.979  -1.044   0.502  1.00  0.00           H  
HETATM   13  H5  UNL     1       3.491   0.280   1.627  1.00  0.00           H  
HETATM   14  H6  UNL     1       1.556  -1.528   1.344  1.00  0.00           H  
HETATM   15  H7  UNL     1       1.240   0.439  -0.940  1.00  0.00           H  
HETATM   16  H8  UNL     1      -0.566  -1.616   0.561  1.00  0.00           H  
HETATM   17  H9  UNL     1      -0.667  -1.349  -1.191  1.00  0.00           H  
HETATM   18  H10 UNL     1      -1.168   0.726   0.998  1.00  0.00           H  
HETATM   19  H11 UNL     1      -1.295   1.025  -0.782  1.00  0.00           H  
HETATM   20  H12 UNL     1      -2.789  -1.128   0.813  1.00  0.00           H  
HETATM   21  H13 UNL     1      -2.908  -0.805  -1.005  1.00  0.00           H  
HETATM   22  H14 UNL     1      -4.179   1.111  -0.706  1.00  0.00           H  
HETATM   23  H15 UNL     1      -4.740   0.114   0.656  1.00  0.00           H  
HETATM   24  H16 UNL     1      -3.570   1.404   1.006  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3   12   13
CONECT    3    4    4   14
CONECT    4    5   15
CONECT    5    6   16   17
CONECT    6    7   18   19
CONECT    7    8   20   21
CONECT    8   22   23   24
END
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SMILES for HMDB0061906 ((E)-3-Octene)

[H]\C(CC)=C(\[H])CCCC
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INCHI for HMDB0061906 ((E)-3-Octene)

InChI=1S/C8H16/c1-3-5-7-8-6-4-2/h5,7H,3-4,6,8H2,1-2H3/b7-5+
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC8H16
Average Molecular Weight112.2126
Monoisotopic Molecular Weight112.125200512
IUPAC Name(3E)-oct-3-ene
Traditional Name(3E)-oct-3-ene
CAS Registry NumberNot Available
SMILES
[H]\C(CC)=C(\[H])CCCC
InChI Identifier
InChI=1S/C8H16/c1-3-5-7-8-6-4-2/h5,7H,3-4,6,8H2,1-2H3/b7-5+
InChI KeyYCTDZYMMFQCTEO-FNORWQNLSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as unsaturated aliphatic hydrocarbons. These are aliphatic Hydrocarbons that contains one or more unsaturated carbon atoms. These compounds contain one or more double or triple bonds.
KingdomOrganic compounds
Super ClassHydrocarbons
ClassUnsaturated hydrocarbons
Sub ClassUnsaturated aliphatic hydrocarbons
Direct ParentUnsaturated aliphatic hydrocarbons
Alternative Parents
Substituents
  • Unsaturated aliphatic hydrocarbon
  • Olefin
  • Alkene
  • Acyclic olefin
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
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 Solubility0.0059 g/LALOGPS
logP4.52ALOGPS
logP3.66ChemAxon
logS-4.3ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity39.73 m³·mol⁻¹ChemAxon
Polarizability15.56 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]+126.76231661259
DarkChem[M-H]-123.34531661259
DeepCCS[M+H]+132.22730932474
DeepCCS[M-H]-129.89530932474
DeepCCS[M-2H]-165.52430932474
DeepCCS[M+Na]+139.69330932474
AllCCS[M+H]+129.332859911
AllCCS[M+H-H2O]+124.932859911
AllCCS[M+NH4]+133.432859911
AllCCS[M+Na]+134.532859911
AllCCS[M-H]-135.732859911
AllCCS[M+Na-2H]-139.032859911
AllCCS[M+HCOO]-142.632859911

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, 2022.6.33 minutes32390414
Predicted by Siyang on May 30, 202218.6889 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20225.73 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2209.4 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid657.2 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid264.9 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid495.3 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid413.9 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid805.9 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 Acid706.1 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)143.6 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1610.4 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid568.5 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1523.5 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid599.8 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid470.7 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate580.6 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA572.0 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water25.7 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(E)-3-Octene[H]\C(CC)=C(\[H])CCCC950.1Standard polar33892256
(E)-3-Octene[H]\C(CC)=C(\[H])CCCC798.0Standard non polar33892256
(E)-3-Octene[H]\C(CC)=C(\[H])CCCC784.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (E)-3-Octene GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9100000000-95e3d868d369aa9a16fe2017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (E)-3-Octene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (E)-3-Octene 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 - (E)-3-Octene 10V, Positive-QTOFsplash10-03di-0900000000-595adad899c747a178ca2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-3-Octene 20V, Positive-QTOFsplash10-03di-4900000000-ad7f507fb28d638a5b472017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-3-Octene 40V, Positive-QTOFsplash10-052f-9000000000-83d0cec4dc6ff11135ab2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-3-Octene 10V, Negative-QTOFsplash10-03di-0900000000-4ce918e1afc81d3cb91d2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-3-Octene 20V, Negative-QTOFsplash10-03di-0900000000-b780faa26de21f94ddf32017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-3-Octene 40V, Negative-QTOFsplash10-03dl-9400000000-8059ab54b76ee5ef24812017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-3-Octene 10V, Positive-QTOFsplash10-0a4i-9000000000-f6ae0949898efe2c86092021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-3-Octene 20V, Positive-QTOFsplash10-0a4i-9000000000-2863d5de185edac272f92021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-3-Octene 40V, Positive-QTOFsplash10-052f-9000000000-e796e4af69481e3825ba2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-3-Octene 10V, Negative-QTOFsplash10-03di-0900000000-11928ed622f3341a1add2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-3-Octene 20V, Negative-QTOFsplash10-03di-0900000000-11928ed622f3341a1add2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-3-Octene 40V, Negative-QTOFsplash10-0udi-9000000000-b695d2cdb163b157166c2021-09-23Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Feces
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not SpecifiedNormal details
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 Compound638228
PDB IDNot Available
ChEBI ID88863
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. Srivastava PC, Callahan AP, Cunningham EB, Knapp FF Jr: Potential cerebral perfusion agents: synthesis and evaluation of a radioiodinated vinylalkylbarbituric acid analogue. J Med Chem. 1983 May;26(5):742-6. [PubMed:6842514 ]
  2. Kiviranta H, Tuomainen A, Reiman M, Laitinen S, Liesivuori J, Nevalainen A: Qualitative identification of volatile metabolites from two fungi and three bacteria species cultivated on two media. Cent Eur J Public Health. 1998 Nov;6(4):296-9. [PubMed:9919382 ]
  3. Baldwin JE, Burrell RC: Kinetics of thermal gas-phase isomerizations and fragmentations of cis- and trans-1-(E)-propenyl-2-methylcyclobutanes at 275 degrees C. J Org Chem. 2002 May 17;67(10):3249-56. [PubMed:12003532 ]
  4. Wakamiya A, Nishinaga T, Komatsu K: 1,2-dithiin annelated with bicyclo[2.2.2]octene frameworks. One-electron and two-electron oxidations and formation of a novel 2,3,5,6-tetrathiabicyclo[2.2.2]oct-7-ene radical cation with remarkable stability owing to a strong transannular interaction. J Am Chem Soc. 2002 Dec 18;124(50):15038-50. [PubMed:12475348 ]
  5. Qian H, Widenhoefer RA: Mechanism of the palladium-catalyzed intramolecular hydroalkylation of 7-octene-2,4-dione. J Am Chem Soc. 2003 Feb 26;125(8):2056-7. [PubMed:12590527 ]
  6. Lin YS, Chang SY, Yang MS, Rao CP, Peddinti RK, Tsai YF, Liao CC: Diels-Alder reactions of 4-triflyloxy-2,6,6-trimethyl-2,4-cyclohexadienone. An expedient methodology for the synthesis of bicyclo[2.2.2]oct-5-en-2-ones and bicyclo[2.2.2]octa-5,7-dien-2-ones. J Org Chem. 2004 Jan 23;69(2):447-58. [PubMed:14725459 ]
  7. Zhao BJ, Shine HJ, Marx JN, Hofmann C, Whitmire KH: Addition of the phenoxathiin cation radical to alkenes and nonconjugated dienes. Formation of (E)- and (Z)-(10-phenoxathiiniumyl)alkenes and (E)- and (Z)-(10-phenoxathiiniumyl)dienes on basic alumina. J Org Chem. 2007 Aug 3;72(16):6154-61. Epub 2007 Jun 29. [PubMed:17602534 ]
  8. Strobel GA, Kluck K, Hess WM, Sears J, Ezra D, Vargas PN: Muscodor albus E-6, an endophyte of Guazuma ulmifolia making volatile antibiotics: isolation, characterization and experimental establishment in the host plant. Microbiology. 2007 Aug;153(Pt 8):2613-20. [PubMed:17660425 ]
  9. Aschmann SM, Atkinson R: Rate constants for the gas-phase reactions of OH radicals with E-7-tetradecene, 2-methyl-1-tridecene and the C(7)-C(14) 1-alkenes at 295 +/- 1 K. Phys Chem Chem Phys. 2008 Jul 28;10(28):4159-64. doi: 10.1039/b803527j. Epub 2008 Jun 2. [PubMed:18612520 ]