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Showing metabocard for 1,9-Decadiene (HMDB0244254)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 21:25:34 UTC
Update Date2021-09-26 22:51:53 UTC
HMDB IDHMDB0244254
Secondary Accession NumbersNone
Metabolite Identification
Common Name1,9-Decadiene
Description1,9-Decadiene, also known as deca-19-diene, 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 a significant number of articles have been published on 1,9-Decadiene. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1,9-decadiene is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1,9-Decadiene 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 HMDB0244254 (1,9-Decadiene)


  Mrv1572004221603122D          

 10  9  0  0  0  0            999 V2000
    0.6336   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3493   -0.7145    0.0000 C   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
    5.6349   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  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
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 10  9  1  0  0  0  0
M  END
Download

3D MOL for HMDB0244254 (1,9-Decadiene)

HMDB0244254
     RDKit          3D
1,9-Decadiene
 28 27  0  0  0  0  0  0  0  0999 V2000
    3.6970   -0.1496   -1.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3511   -0.3386    0.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2072    0.4014    0.7340 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1491   -0.5456    1.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6361   -1.3903    0.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0453   -0.5484   -0.9873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1042    0.2875   -0.5032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2360   -0.5158    0.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2946    0.4373    0.4895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5057    0.3898   -0.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5392   -0.7007   -1.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1858    0.5308   -1.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8918   -1.0393    0.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5898    1.0076    1.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8267    1.1478    0.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5326   -1.1844    2.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3295    0.0501    1.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0906   -2.1176    0.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4907   -2.0086   -0.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2419   -1.1814   -1.8637 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8208    0.1355   -1.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4923    0.9419   -1.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7415    0.9787    0.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6315   -1.2618   -0.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9119   -1.0495    0.9922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0694    1.1754    1.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2691    1.0811    0.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7042   -0.3588   -0.7943 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
  8  9  1  0
  9 10  2  3
  1 11  1  0
  1 12  1  0
  2 13  1  0
  3 14  1  0
  3 15  1  0
  4 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
 10 27  1  0
 10 28  1  0
M  END
Download

3D SDF for HMDB0244254 (1,9-Decadiene)


  Mrv1572004221603122D          

 10  9  0  0  0  0            999 V2000
    0.6336   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3493   -0.7145    0.0000 C   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
    5.6349   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  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
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 10  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244254

> <DATABASE_NAME>
hmdb

> <SMILES>
C=CCCCCCCC=C

> <INCHI_IDENTIFIER>
InChI=1S/C10H18/c1-3-5-7-9-10-8-6-4-2/h3-4H,1-2,5-10H2

> <INCHI_KEY>
NLDGJRWPPOSWLC-UHFFFAOYSA-N

> <FORMULA>
C10H18

> <MOLECULAR_WEIGHT>
138.254

> <EXACT_MASS>
138.14085058

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
18.71961624466379

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
deca-1,9-diene

> <ALOGPS_LOGP>
5.03

> <JCHEM_LOGP>
4.30143658

> <ALOGPS_LOGS>
-4.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
47.9004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.15e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,9-decadiene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0244254 (1,9-Decadiene)

HMDB0244254
     RDKit          3D
1,9-Decadiene
 28 27  0  0  0  0  0  0  0  0999 V2000
    3.6970   -0.1496   -1.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3511   -0.3386    0.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2072    0.4014    0.7340 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1491   -0.5456    1.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6361   -1.3903    0.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0453   -0.5484   -0.9873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1042    0.2875   -0.5032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2360   -0.5158    0.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2946    0.4373    0.4895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5057    0.3898   -0.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5392   -0.7007   -1.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1858    0.5308   -1.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8918   -1.0393    0.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5898    1.0076    1.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8267    1.1478    0.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5326   -1.1844    2.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3295    0.0501    1.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0906   -2.1176    0.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4907   -2.0086   -0.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2419   -1.1814   -1.8637 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8208    0.1355   -1.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4923    0.9419   -1.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7415    0.9787    0.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6315   -1.2618   -0.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9119   -1.0495    0.9922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0694    1.1754    1.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2691    1.0811    0.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7042   -0.3588   -0.7943 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
  8  9  1  0
  9 10  2  3
  1 11  1  0
  1 12  1  0
  2 13  1  0
  3 14  1  0
  3 15  1  0
  4 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
 10 27  1  0
 10 28  1  0
M  END
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PDB for HMDB0244254 (1,9-Decadiene)

HEADER    PROTEIN                                 22-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-APR-16         0                                  
HETATM    1  C   UNK     0       1.183  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.186  -0.564   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.516  -0.564   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.852  -1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.850  -1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.518  -0.564   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.185  -1.334   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.517  -1.334   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.851  -0.564   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    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   10                                                       
CONECT   10    8    9                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END
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3D PDB for HMDB0244254 (1,9-Decadiene)

COMPND    HMDB0244254
HETATM    1  C1  UNL     1       3.697  -0.150  -1.106  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.351  -0.339   0.144  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.207   0.401   0.734  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.149  -0.546   1.216  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.636  -1.390   0.087  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.045  -0.548  -0.987  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.104   0.288  -0.503  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.236  -0.516   0.053  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.295   0.437   0.489  1.00  0.00           C  
HETATM   10  C10 UNL     1      -4.506   0.390  -0.039  1.00  0.00           C  
HETATM   11  H1  UNL     1       4.539  -0.701  -1.524  1.00  0.00           H  
HETATM   12  H2  UNL     1       3.186   0.531  -1.750  1.00  0.00           H  
HETATM   13  H3  UNL     1       3.892  -1.039   0.776  1.00  0.00           H  
HETATM   14  H4  UNL     1       2.590   1.008   1.607  1.00  0.00           H  
HETATM   15  H5  UNL     1       1.827   1.148   0.020  1.00  0.00           H  
HETATM   16  H6  UNL     1       1.533  -1.184   2.063  1.00  0.00           H  
HETATM   17  H7  UNL     1       0.330   0.050   1.701  1.00  0.00           H  
HETATM   18  H8  UNL     1      -0.091  -2.118   0.511  1.00  0.00           H  
HETATM   19  H9  UNL     1       1.491  -2.009  -0.262  1.00  0.00           H  
HETATM   20  H10 UNL     1      -0.242  -1.181  -1.864  1.00  0.00           H  
HETATM   21  H11 UNL     1       0.821   0.136  -1.386  1.00  0.00           H  
HETATM   22  H12 UNL     1      -1.492   0.942  -1.315  1.00  0.00           H  
HETATM   23  H13 UNL     1      -0.741   0.979   0.272  1.00  0.00           H  
HETATM   24  H14 UNL     1      -2.631  -1.262  -0.662  1.00  0.00           H  
HETATM   25  H15 UNL     1      -1.912  -1.049   0.992  1.00  0.00           H  
HETATM   26  H16 UNL     1      -3.069   1.175   1.246  1.00  0.00           H  
HETATM   27  H17 UNL     1      -5.269   1.081   0.280  1.00  0.00           H  
HETATM   28  H18 UNL     1      -4.704  -0.359  -0.794  1.00  0.00           H  
CONECT    1    2    2   11   12
CONECT    2    3   13
CONECT    3    4   14   15
CONECT    4    5   16   17
CONECT    5    6   18   19
CONECT    6    7   20   21
CONECT    7    8   22   23
CONECT    8    9   24   25
CONECT    9   10   10   26
CONECT   10   27   28
END
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SMILES for HMDB0244254 (1,9-Decadiene)

C=CCCCCCCC=C
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INCHI for HMDB0244254 (1,9-Decadiene)

InChI=1S/C10H18/c1-3-5-7-9-10-8-6-4-2/h3-4H,1-2,5-10H2
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Deca-19-dieneHMDB
1,9-DecadieneMeSH
Chemical FormulaC10H18
Average Molecular Weight138.254
Monoisotopic Molecular Weight138.14085058
IUPAC Namedeca-1,9-diene
Traditional Name1,9-decadiene
CAS Registry NumberNot Available
SMILES
C=CCCCCCCC=C
InChI Identifier
InChI=1S/C10H18/c1-3-5-7-9-10-8-6-4-2/h3-4H,1-2,5-10H2
InChI KeyNLDGJRWPPOSWLC-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
logP5.03ALOGPS
logP4.3ChemAxon
logS-4.6ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity47.9 m³·mol⁻¹ChemAxon
Polarizability18.72 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]+142.97430932474
DeepCCS[M-H]-140.61630932474
DeepCCS[M-2H]-176.33130932474
DeepCCS[M+Na]+151.52130932474
AllCCS[M+H]+137.432859911
AllCCS[M+H-H2O]+133.232859911
AllCCS[M+NH4]+141.332859911
AllCCS[M+Na]+142.432859911
AllCCS[M-H]-139.432859911
AllCCS[M+Na-2H]-141.732859911
AllCCS[M+HCOO]-144.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1,9-DecadieneC=CCCCCCCC=C1122.6Standard polar33892256
1,9-DecadieneC=CCCCCCCC=C967.2Standard non polar33892256
1,9-DecadieneC=CCCCCCCC=C958.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1,9-Decadiene GC-MS (Non-derivatized) - 70eV, Positivesplash10-05p6-9100000000-43f7b0fd4acddc7e50e12021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,9-Decadiene 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 - 1,9-Decadiene 10V, Positive-QTOFsplash10-000i-0900000000-4d5d811b56ed55f265bc2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,9-Decadiene 20V, Positive-QTOFsplash10-000i-6900000000-ef856228a7c3d3bc05d72016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,9-Decadiene 40V, Positive-QTOFsplash10-0k96-9000000000-396851bba6a2faca99002016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,9-Decadiene 10V, Negative-QTOFsplash10-000i-0900000000-d449c55611d192409c3a2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,9-Decadiene 20V, Negative-QTOFsplash10-000i-0900000000-baa106a8f474c7a14fe12016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,9-Decadiene 40V, Negative-QTOFsplash10-000i-9500000000-d7c57de5d5d3d617fcd02016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,9-Decadiene 10V, Positive-QTOFsplash10-067i-9000000000-4da13a6a326dfc19a8ed2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,9-Decadiene 20V, Positive-QTOFsplash10-066r-9000000000-94fde26871a7c927e39f2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,9-Decadiene 40V, Positive-QTOFsplash10-0aou-9000000000-dba5a7e3ac10b496307b2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,9-Decadiene 10V, Negative-QTOFsplash10-000i-0900000000-005b492eed114057487d2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,9-Decadiene 20V, Negative-QTOFsplash10-000i-0900000000-0ffa5a228e1bbc16c17a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,9-Decadiene 40V, Negative-QTOFsplash10-014i-9000000000-0a1a402ea6b86d9d0c3b2021-10-12Wishart 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 IDNot Available
Chemspider ID14692
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound15439
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 ]