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Showing metabocard for 1-Octene (HMDB0032449)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:49:51 UTC
Update Date2022-03-07 02:53:21 UTC
HMDB IDHMDB0032449
Secondary Accession Numbers
  • HMDB32449
Metabolite Identification
Common Name1-Octene
Description1-Octene, also known as 1-caprylene or alpha-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. 1-Octene is a gasoline tasting compound. 1-Octene is found, on average, in the highest concentration within milk (cow). 1-Octene has also been detected, but not quantified in, corns (Zea mays). This could make 1-octene a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on 1-Octene.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032449 (1-Octene)

  Mrv0541 05061306312D          

  8  7  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    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
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  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  1  0  0  0  0
  8  6  1  0  0  0  0
  8  7  1  0  0  0  0
M  END
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3D MOL for HMDB0032449 (1-Octene)

HMDB0032449
     RDKit          3D
1-Octene
 24 23  0  0  0  0  0  0  0  0999 V2000
    3.9996    0.5635   -0.3338 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8671    0.1042   -0.8197 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7508    1.0423   -1.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5276    0.6746   -0.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0367   -0.7052   -0.5843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1744   -1.0643    0.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2881   -0.1064   -0.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5436   -0.4187    0.7341 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8102   -0.1075   -0.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1197    1.6110   -0.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7511   -0.9816   -1.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0592    2.0486   -0.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5184    1.0885   -2.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7508    0.7512    0.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2569    1.4106   -0.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2753   -0.8313   -1.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8521   -1.4684   -0.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4668   -2.1164    0.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8675   -0.8755    1.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0219    0.9399    0.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5282   -0.0776   -1.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7079   -1.5216    0.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4857   -0.0129    1.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4269    0.0531    0.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  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
  2 11  1  0
  3 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
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3D SDF for HMDB0032449 (1-Octene)

  Mrv0541 05061306312D          

  8  7  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    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
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  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  1  0  0  0  0
  8  6  1  0  0  0  0
  8  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032449

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCC=C

> <INCHI_IDENTIFIER>
InChI=1S/C8H16/c1-3-5-7-8-6-4-2/h3H,1,4-8H2,2H3

> <INCHI_KEY>
KWKAKUADMBZCLK-UHFFFAOYSA-N

> <FORMULA>
C8H16

> <MOLECULAR_WEIGHT>
112.2126

> <EXACT_MASS>
112.125200512

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
15.484403854428692

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
oct-1-ene

> <ALOGPS_LOGP>
4.61

> <JCHEM_LOGP>
3.716287236333333

> <ALOGPS_LOGS>
-4.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
38.6543

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.37e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-octene

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0032449 (1-Octene)

HMDB0032449
     RDKit          3D
1-Octene
 24 23  0  0  0  0  0  0  0  0999 V2000
    3.9996    0.5635   -0.3338 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8671    0.1042   -0.8197 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7508    1.0423   -1.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5276    0.6746   -0.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0367   -0.7052   -0.5843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1744   -1.0643    0.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2881   -0.1064   -0.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5436   -0.4187    0.7341 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8102   -0.1075   -0.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1197    1.6110   -0.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7511   -0.9816   -1.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0592    2.0486   -0.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5184    1.0885   -2.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7508    0.7512    0.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2569    1.4106   -0.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2753   -0.8313   -1.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8521   -1.4684   -0.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4668   -2.1164    0.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8675   -0.8755    1.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0219    0.9399    0.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5282   -0.0776   -1.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7079   -1.5216    0.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4857   -0.0129    1.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4269    0.0531    0.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  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
  2 11  1  0
  3 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
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PDB for HMDB0032449 (1-Octene)

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      -0.357   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.978   2.104   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.976   2.104   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.645   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       6.311   2.104   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.977   1.334   0.000  0.00  0.00           C+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    8                                                       
CONECT    8    6    7                                                       
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END
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3D PDB for HMDB0032449 (1-Octene)

COMPND    HMDB0032449
HETATM    1  C1  UNL     1       4.000   0.563  -0.334  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.867   0.104  -0.820  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.751   1.042  -1.105  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.528   0.675  -0.289  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.037  -0.705  -0.584  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.174  -1.064   0.239  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.288  -0.106  -0.057  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.544  -0.419   0.734  1.00  0.00           C  
HETATM    9  H1  UNL     1       4.810  -0.107  -0.125  1.00  0.00           H  
HETATM   10  H2  UNL     1       4.120   1.611  -0.143  1.00  0.00           H  
HETATM   11  H3  UNL     1       2.751  -0.982  -1.014  1.00  0.00           H  
HETATM   12  H4  UNL     1       2.059   2.049  -0.763  1.00  0.00           H  
HETATM   13  H5  UNL     1       1.518   1.089  -2.182  1.00  0.00           H  
HETATM   14  H6  UNL     1       0.751   0.751   0.782  1.00  0.00           H  
HETATM   15  H7  UNL     1      -0.257   1.411  -0.600  1.00  0.00           H  
HETATM   16  H8  UNL     1      -0.275  -0.831  -1.656  1.00  0.00           H  
HETATM   17  H9  UNL     1       0.852  -1.468  -0.453  1.00  0.00           H  
HETATM   18  H10 UNL     1      -1.467  -2.116   0.107  1.00  0.00           H  
HETATM   19  H11 UNL     1      -0.867  -0.876   1.311  1.00  0.00           H  
HETATM   20  H12 UNL     1      -2.022   0.940   0.234  1.00  0.00           H  
HETATM   21  H13 UNL     1      -2.528  -0.078  -1.138  1.00  0.00           H  
HETATM   22  H14 UNL     1      -3.708  -1.522   0.836  1.00  0.00           H  
HETATM   23  H15 UNL     1      -3.486  -0.013   1.765  1.00  0.00           H  
HETATM   24  H16 UNL     1      -4.427   0.053   0.256  1.00  0.00           H  
CONECT    1    2    2    9   10
CONECT    2    3   11
CONECT    3    4   12   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 HMDB0032449 (1-Octene)

CCCCCCC=C
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INCHI for HMDB0032449 (1-Octene)

InChI=1S/C8H16/c1-3-5-7-8-6-4-2/h3H,1,4-8H2,2H3
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View in JSmolView Stereo Labels
Synonyms
Chemical FormulaC8H16
Average Molecular Weight112.2126
Monoisotopic Molecular Weight112.125200512
IUPAC Nameoct-1-ene
Traditional Name1-octene
CAS Registry Number111-66-0
SMILES
CCCCCCC=C
InChI Identifier
InChI=1S/C8H16/c1-3-5-7-8-6-4-2/h3H,1,4-8H2,2H3
InChI KeyKWKAKUADMBZCLK-UHFFFAOYSA-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 Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-101.7 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.0041 mg/mL at 25 °CNot Available
LogP4.57Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • 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 IDFDB009958
KNApSAcK IDC00054006
Chemspider ID7833
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link1-Octene
METLIN IDNot Available
PubChem Compound8125
PDB IDNot Available
ChEBI ID46708
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. (). EAFUS: Everything Added to Food in the United States.. .