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Showing metabocard for (Z)-2-Octene (HMDB0061903)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2014-10-08 15:57:00 UTC
Update Date2022-03-07 03:17:49 UTC
HMDB IDHMDB0061903
Secondary Accession Numbers
  • HMDB61903
Metabolite Identification
Common Name(Z)-2-Octene
Description(Z)-2-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 (Z)-2-Octene is possibly neutral.
Structure
Data?1563866245
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0061903 ((Z)-2-Octene)


  Mrv0541 10081412352D          

 10  9  0  0  0  0            999 V2000
    2.4454   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -0.7145    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
   -1.1270   -0.3020    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
   -0.4125   -0.7145    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
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   -0.3020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    0.5230    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  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  3  1  0  0  0  0
 10  5  1  0  0  0  0
M  END
Download

3D MOL for HMDB0061903 ((Z)-2-Octene)

HMDB0061903
     RDKit          3D
(Z)-2-Octene
 24 23  0  0  0  0  0  0  0  0999 V2000
    3.1559    1.0791    0.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1402    1.1755    1.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1706    0.2684    1.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1438   -0.7939    0.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1497   -0.7013   -0.4999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3386   -0.8575    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5823   -0.7559   -0.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6557    0.5732   -1.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928    1.9204    0.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7260    0.1292    0.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7752    1.0846   -0.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1687    1.9794    2.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3922    0.2889    2.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9571   -0.7507   -0.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1767   -1.8127    0.7553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1894   -1.4555   -1.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2180    0.2931   -1.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3860   -0.0214    1.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2898   -1.8113    0.9125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4894   -0.9933    0.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4922   -1.5628   -1.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1144    0.4751   -2.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6790    0.9159   -1.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1147    1.3335   -0.5488 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  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
  3 13  1  0
  4 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 HMDB0061903 ((Z)-2-Octene)


  Mrv0541 10081412352D          

 10  9  0  0  0  0            999 V2000
    2.4454   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -0.7145    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
   -1.1270   -0.3020    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
   -0.4125   -0.7145    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
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   -0.3020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    0.5230    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  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  3  1  0  0  0  0
 10  5  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0061903

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]\C(C)=C(/[H])CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C8H16/c1-3-5-7-8-6-4-2/h3,5H,4,6-8H2,1-2H3/b5-3-

> <INCHI_KEY>
ILPBINAXDRFYPL-HYXAFXHYSA-N

> <FORMULA>
C8H16

> <MOLECULAR_WEIGHT>
112.2126

> <EXACT_MASS>
112.125200512

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
15.575048176129929

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-oct-2-ene

> <ALOGPS_LOGP>
4.59

> <JCHEM_LOGP>
3.6583535659999997

> <ALOGPS_LOGS>
-4.35

> <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>
5.02e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-oct-2-ene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0061903 ((Z)-2-Octene)

HMDB0061903
     RDKit          3D
(Z)-2-Octene
 24 23  0  0  0  0  0  0  0  0999 V2000
    3.1559    1.0791    0.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1402    1.1755    1.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1706    0.2684    1.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1438   -0.7939    0.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1497   -0.7013   -0.4999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3386   -0.8575    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5823   -0.7559   -0.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6557    0.5732   -1.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928    1.9204    0.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7260    0.1292    0.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7752    1.0846   -0.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1687    1.9794    2.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3922    0.2889    2.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9571   -0.7507   -0.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1767   -1.8127    0.7553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1894   -1.4555   -1.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2180    0.2931   -1.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3860   -0.0214    1.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2898   -1.8113    0.9125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4894   -0.9933    0.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4922   -1.5628   -1.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1144    0.4751   -2.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6790    0.9159   -1.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1147    1.3335   -0.5488 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  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
  3 13  1  0
  4 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 HMDB0061903 ((Z)-2-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       4.565  -2.874   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.437  -1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.565  -1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.104  -0.564   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.231  -0.564   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.897  -1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM    9  H   UNK     0       5.898  -0.564   0.000  0.00  0.00           H+0
HETATM   10  H   UNK     0       3.231   0.976   0.000  0.00  0.00           H+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5    9                                                  
CONECT    4    2    6                                                       
CONECT    5    3    7   10                                                  
CONECT    6    4    8                                                       
CONECT    7    5    8                                                       
CONECT    8    6    7                                                       
CONECT    9    3                                                            
CONECT   10    5                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END
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3D PDB for HMDB0061903 ((Z)-2-Octene)

COMPND    HMDB0061903
HETATM    1  C1  UNL     1       3.156   1.079   0.208  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.140   1.176   1.255  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.171   0.268   1.286  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.144  -0.794   0.280  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.150  -0.701  -0.500  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.339  -0.858   0.390  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.582  -0.756  -0.469  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.656   0.573  -1.169  1.00  0.00           C  
HETATM    9  H1  UNL     1       3.893   1.920   0.332  1.00  0.00           H  
HETATM   10  H2  UNL     1       3.726   0.129   0.376  1.00  0.00           H  
HETATM   11  H3  UNL     1       2.775   1.085  -0.819  1.00  0.00           H  
HETATM   12  H4  UNL     1       2.169   1.979   2.009  1.00  0.00           H  
HETATM   13  H5  UNL     1       0.392   0.289   2.039  1.00  0.00           H  
HETATM   14  H6  UNL     1       1.957  -0.751  -0.459  1.00  0.00           H  
HETATM   15  H7  UNL     1       1.177  -1.813   0.755  1.00  0.00           H  
HETATM   16  H8  UNL     1      -0.189  -1.455  -1.321  1.00  0.00           H  
HETATM   17  H9  UNL     1      -0.218   0.293  -1.004  1.00  0.00           H  
HETATM   18  H10 UNL     1      -1.386  -0.021   1.116  1.00  0.00           H  
HETATM   19  H11 UNL     1      -1.290  -1.811   0.913  1.00  0.00           H  
HETATM   20  H12 UNL     1      -3.489  -0.993   0.116  1.00  0.00           H  
HETATM   21  H13 UNL     1      -2.492  -1.563  -1.242  1.00  0.00           H  
HETATM   22  H14 UNL     1      -2.114   0.475  -2.154  1.00  0.00           H  
HETATM   23  H15 UNL     1      -3.679   0.916  -1.365  1.00  0.00           H  
HETATM   24  H16 UNL     1      -2.115   1.333  -0.549  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3    3   12
CONECT    3    4   13
CONECT    4    5   14   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 HMDB0061903 ((Z)-2-Octene)

[H]\C(C)=C(/[H])CCCCC
Download

INCHI for HMDB0061903 ((Z)-2-Octene)

InChI=1S/C8H16/c1-3-5-7-8-6-4-2/h3,5H,4,6-8H2,1-2H3/b5-3-
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC8H16
Average Molecular Weight112.2126
Monoisotopic Molecular Weight112.125200512
IUPAC Name(2Z)-oct-2-ene
Traditional Name(2Z)-oct-2-ene
CAS Registry NumberNot Available
SMILES
[H]\C(C)=C(/[H])CCCCC
InChI Identifier
InChI=1S/C8H16/c1-3-5-7-8-6-4-2/h3,5H,4,6-8H2,1-2H3/b5-3-
InChI KeyILPBINAXDRFYPL-HYXAFXHYSA-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 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 Solubility0.005 g/LALOGPS
logP4.59ALOGPS
logP3.66ChemAxon
logS-4.4ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity39.73 m³·mol⁻¹ChemAxon
Polarizability15.58 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]+127.98431661259
DarkChem[M-H]-122.52131661259
DeepCCS[M+H]+136.62330932474
DeepCCS[M-H]-134.25430932474
DeepCCS[M-2H]-169.79430932474
DeepCCS[M+Na]+144.12430932474
AllCCS[M+H]+129.232859911
AllCCS[M+H-H2O]+124.832859911
AllCCS[M+NH4]+133.332859911
AllCCS[M+Na]+134.432859911
AllCCS[M-H]-135.532859911
AllCCS[M+Na-2H]-138.732859911
AllCCS[M+HCOO]-142.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(Z)-2-Octene[H]\C(C)=C(/[H])CCCCC981.4Standard polar33892256
(Z)-2-Octene[H]\C(C)=C(/[H])CCCCC812.4Standard non polar33892256
(Z)-2-Octene[H]\C(C)=C(/[H])CCCCC808.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (Z)-2-Octene GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a6r-9100000000-43c0e8a7c441f4176a4a2017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (Z)-2-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 - (Z)-2-Octene 10V, Positive-QTOFsplash10-03di-0900000000-72059ae833d79b92d0702017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-2-Octene 20V, Positive-QTOFsplash10-03di-3900000000-4e88860c85019d06c0b72017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-2-Octene 40V, Positive-QTOFsplash10-052f-9000000000-5aadd432697f3c8b5e812017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-2-Octene 10V, Negative-QTOFsplash10-03di-0900000000-f0bf77ac4ebd38511c8e2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-2-Octene 20V, Negative-QTOFsplash10-03di-0900000000-ceba00a8bbed8377aa1f2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-2-Octene 40V, Negative-QTOFsplash10-03di-9400000000-e13bddf48eac4c05f9d92017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-2-Octene 10V, Positive-QTOFsplash10-0a4i-9000000000-34cb433f2d1a376649d82021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-2-Octene 20V, Positive-QTOFsplash10-0a4i-9000000000-cd41ee6b947dfacfb8202021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-2-Octene 40V, Positive-QTOFsplash10-052f-9000000000-a270cd7a104f80b63c7e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-2-Octene 10V, Negative-QTOFsplash10-03di-0900000000-11928ed622f3341a1add2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-2-Octene 20V, Negative-QTOFsplash10-03di-0900000000-9c91577cc8b68be8740a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-2-Octene 40V, Negative-QTOFsplash10-0uxr-9000000000-cc9e1847181ef6d897842021-09-22Wishart 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 Compound5356796
PDB IDNot Available
ChEBI ID88819
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. Chakrapani H, Liu C, Widenhoefer RA: Enantioselective cyclization/hydrosilylation of 1,6-enynes catalyzed by a cationic rhodium bis(phosphine) complex. Org Lett. 2003 Jan 23;5(2):157-9. [PubMed:12529129 ]
  2. Beuerle T, Schwab W: Biosynthesis of R-(+)-octane-1,3-diol. Crucial role of beta-oxidation in the enantioselective generation of 1,3-diols in stored apples. Lipids. 1999 Jun;34(6):617-25. [PubMed:10405976 ]
  3. Kavvadias D, Beuerle T, Wein M, Boss B, Konig T, Schwab W: Novel 1,3-dioxanes from apple juice and cider. J Agric Food Chem. 1999 Dec;47(12):5178-83. [PubMed:10606591 ]
  4. Sandee AJ, Reek JN, Kamer PC, van Leeuwen PW: A silica-supported, switchable, and recyclable hydroformylation-hydrogenation catalyst. J Am Chem Soc. 2001 Sep 5;123(35):8468-76. [PubMed:11525653 ]
  5. Bertilsson SK, Sodergren MJ, Andersson PG: New catalysts for the base-promoted isomerization of epoxides to allylic alcohols. Broadened scope and near-perfect asymmetric induction. J Org Chem. 2002 Mar 8;67(5):1567-73. [PubMed:11871888 ]
  6. 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 ]
  7. Arisawa M, Kozuki Y, Yamaguchi M: Rhodium-catalyzed regio- and stereoselective 1-seleno-2-thiolation of 1-alkynes. J Org Chem. 2003 Nov 14;68(23):8964-7. [PubMed:14604368 ]
  8. 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 ]
  9. Flook MM, Jiang AJ, Schrock RR, Muller P, Hoveyda AH: Z-selective olefin metathesis processes catalyzed by a molybdenum hexaisopropylterphenoxide monopyrrolide complex. J Am Chem Soc. 2009 Jun 17;131(23):7962-3. doi: 10.1021/ja902738u. [PubMed:19462947 ]