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Showing metabocard for 1,7-Octadiene (HMDB0244246)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 21:25:10 UTC
Update Date2021-09-26 22:51:52 UTC
HMDB IDHMDB0244246
Secondary Accession NumbersNone
Metabolite Identification
Common Name1,7-Octadiene
Description1,7-Octadiene belongs to the class of organic compounds known as alkadienes. These are acyclic hydrocarbons that contain exactly two carbon-to-carbon double bonds. Based on a literature review very few articles have been published on 1,7-Octadiene. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1,7-octadiene is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1,7-Octadiene is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0244246 (1,7-Octadiene)


  Mrv1533004161505162D          

  8  7  0  0  0  0            999 V2000
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    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
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
M  END
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3D MOL for HMDB0244246 (1,7-Octadiene)

HMDB0244246
     RDKit          3D
1,7-Octadiene
 22 21  0  0  0  0  0  0  0  0999 V2000
   -3.6241   -0.8636    0.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4891   -0.3763   -0.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9335    0.8743    0.3308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5549    0.6098    0.9167 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3929    0.1037   -0.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7262   -0.1299    0.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7519   -0.6266   -0.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8314    0.0847   -0.6266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0299   -1.7776   -0.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1732   -0.3907    1.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9564   -0.8585   -1.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5848    1.2177    1.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8911    1.6839   -0.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1647    1.5211    1.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6417   -0.1710    1.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0312   -0.8496   -0.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5018    0.8723   -0.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0518    0.8134    0.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5663   -0.9360    1.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6206   -1.5544   -0.9910 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781    1.0063   -0.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5911   -0.2531   -1.3067 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  2  3
  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
  8 21  1  0
  8 22  1  0
M  END
Download

3D SDF for HMDB0244246 (1,7-Octadiene)


  Mrv1533004161505162D          

  8  7  0  0  0  0            999 V2000
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    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
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244246

> <DATABASE_NAME>
hmdb

> <SMILES>
C=CCCCCC=C

> <INCHI_IDENTIFIER>
InChI=1S/C8H14/c1-3-5-7-8-6-4-2/h3-4H,1-2,5-8H2

> <INCHI_KEY>
XWJBRBSPAODJER-UHFFFAOYSA-N

> <FORMULA>
C8H14

> <MOLECULAR_WEIGHT>
110.2

> <EXACT_MASS>
110.109550451

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
14.710254494424056

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
octa-1,7-diene

> <ALOGPS_LOGP>
4.04

> <JCHEM_LOGP>
3.4122992499999993

> <ALOGPS_LOGS>
-3.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
38.69839999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,7-octadiene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0244246 (1,7-Octadiene)

HMDB0244246
     RDKit          3D
1,7-Octadiene
 22 21  0  0  0  0  0  0  0  0999 V2000
   -3.6241   -0.8636    0.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4891   -0.3763   -0.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9335    0.8743    0.3308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5549    0.6098    0.9167 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3929    0.1037   -0.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7262   -0.1299    0.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7519   -0.6266   -0.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8314    0.0847   -0.6266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0299   -1.7776   -0.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1732   -0.3907    1.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9564   -0.8585   -1.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5848    1.2177    1.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8911    1.6839   -0.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1647    1.5211    1.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6417   -0.1710    1.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0312   -0.8496   -0.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5018    0.8723   -0.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0518    0.8134    0.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5663   -0.9360    1.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6206   -1.5544   -0.9910 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781    1.0063   -0.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5911   -0.2531   -1.3067 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  2  3
  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
  8 21  1  0
  8 22  1  0
M  END
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PDB for HMDB0244246 (1,7-Octadiene)

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0       1.953   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.286   3.437   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       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.288   3.437   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END
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3D PDB for HMDB0244246 (1,7-Octadiene)

COMPND    HMDB0244246
HETATM    1  C1  UNL     1      -3.624  -0.864   0.224  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.489  -0.376  -0.246  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.934   0.874   0.331  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.555   0.610   0.917  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.393   0.104  -0.174  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.726  -0.130   0.493  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.752  -0.627  -0.453  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.831   0.085  -0.627  1.00  0.00           C  
HETATM    9  H1  UNL     1      -4.030  -1.778  -0.198  1.00  0.00           H  
HETATM   10  H2  UNL     1      -4.173  -0.391   1.015  1.00  0.00           H  
HETATM   11  H3  UNL     1      -1.956  -0.858  -1.033  1.00  0.00           H  
HETATM   12  H4  UNL     1      -2.585   1.218   1.159  1.00  0.00           H  
HETATM   13  H5  UNL     1      -1.891   1.684  -0.431  1.00  0.00           H  
HETATM   14  H6  UNL     1      -0.165   1.521   1.394  1.00  0.00           H  
HETATM   15  H7  UNL     1      -0.642  -0.171   1.694  1.00  0.00           H  
HETATM   16  H8  UNL     1       0.031  -0.850  -0.576  1.00  0.00           H  
HETATM   17  H9  UNL     1       0.502   0.872  -0.965  1.00  0.00           H  
HETATM   18  H10 UNL     1       2.052   0.813   0.949  1.00  0.00           H  
HETATM   19  H11 UNL     1       1.566  -0.936   1.239  1.00  0.00           H  
HETATM   20  H12 UNL     1       2.621  -1.554  -0.991  1.00  0.00           H  
HETATM   21  H13 UNL     1       3.978   1.006  -0.101  1.00  0.00           H  
HETATM   22  H14 UNL     1       4.591  -0.253  -1.307  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    8   20
CONECT    8   21   22
END
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SMILES for HMDB0244246 (1,7-Octadiene)

C=CCCCCC=C
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INCHI for HMDB0244246 (1,7-Octadiene)

InChI=1S/C8H14/c1-3-5-7-8-6-4-2/h3-4H,1-2,5-8H2
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC8H14
Average Molecular Weight110.2
Monoisotopic Molecular Weight110.109550451
IUPAC Nameocta-1,7-diene
Traditional Name1,7-octadiene
CAS Registry NumberNot Available
SMILES
C=CCCCCC=C
InChI Identifier
InChI=1S/C8H14/c1-3-5-7-8-6-4-2/h3-4H,1-2,5-8H2
InChI KeyXWJBRBSPAODJER-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alkadienes. These are acyclic hydrocarbons that contain exactly two carbon-to-carbon double bonds.
KingdomOrganic compounds
Super ClassHydrocarbons
ClassUnsaturated hydrocarbons
Sub ClassOlefins
Direct ParentAlkadienes
Alternative Parents
Substituents
  • Alkadiene
  • Unsaturated aliphatic hydrocarbon
  • 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
logP4.04ALOGPS
logP3.41ChemAxon
logS-4ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity38.7 m³·mol⁻¹ChemAxon
Polarizability14.71 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
DeepCCS[M+H]+134.79430932474
DeepCCS[M-H]-132.54930932474
DeepCCS[M-2H]-168.15730932474
DeepCCS[M+Na]+142.96530932474
AllCCS[M+H]+128.232859911
AllCCS[M+H-H2O]+123.832859911
AllCCS[M+NH4]+132.332859911
AllCCS[M+Na]+133.532859911
AllCCS[M-H]-130.632859911
AllCCS[M+Na-2H]-133.732859911
AllCCS[M+HCOO]-137.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1,7-OctadieneC=CCCCCC=C928.6Standard polar33892256
1,7-OctadieneC=CCCCCC=C767.9Standard non polar33892256
1,7-OctadieneC=CCCCCC=C758.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1,7-Octadiene GC-MS (Non-derivatized) - 70eV, Positivesplash10-00ko-9000000000-329ddfe409fcaeb58d572021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,7-Octadiene 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 - 1,7-Octadiene 10V, Positive-QTOFsplash10-03di-1900000000-ce30f22f5a0e27cde25a2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,7-Octadiene 20V, Positive-QTOFsplash10-03di-5900000000-9c69f5d863fdf42b0d312019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,7-Octadiene 40V, Positive-QTOFsplash10-05mx-9000000000-4a4a680b9706bff17ccd2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,7-Octadiene 10V, Negative-QTOFsplash10-0a4i-0900000000-66a8d307c8112a6a72782019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,7-Octadiene 20V, Negative-QTOFsplash10-0a4i-0900000000-8f1a34a414b056e99e9a2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,7-Octadiene 40V, Negative-QTOFsplash10-0a4l-9500000000-dd5dcdb79424dab37ca82019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,7-Octadiene 10V, Positive-QTOFsplash10-0aou-9000000000-93a09c8ad6cdee74c4bf2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,7-Octadiene 20V, Positive-QTOFsplash10-0aou-9000000000-a2dde2fce3723914abc62021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,7-Octadiene 40V, Positive-QTOFsplash10-066r-9000000000-85c968bf39c0ba37ae0a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,7-Octadiene 10V, Negative-QTOFsplash10-0a4i-0900000000-145993eaa9732cb5e2ad2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,7-Octadiene 20V, Negative-QTOFsplash10-0a4i-0900000000-4355a8980679e1c71ed02021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,7-Octadiene 40V, Negative-QTOFsplash10-0uxr-9100000000-e2e9b17586317201f8952021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot 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 IDC00010290
Chemspider ID18338
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link1,7-Octadiene
METLIN IDNot Available
PubChem Compound19460
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. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]