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Showing metabocard for 2,6-Dimethyl-2,4,6-octatriene (HMDB0061789)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2014-10-08 15:54:34 UTC
Update Date2022-03-07 03:17:46 UTC
HMDB IDHMDB0061789
Secondary Accession Numbers
  • HMDB61789
Metabolite Identification
Common Name2,6-Dimethyl-2,4,6-octatriene
Description2,6-Dimethyl-2,4,6-octatriene belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle. 2,6-Dimethyl-2,4,6-octatriene is possibly neutral.
Structure
Data?1563866231
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0061789 (2,6-Dimethyl-2,4,6-octatriene)

  Mrv0541 02241220532D          

 10  9  0  0  0  0            999 V2000
    3.3000   -1.4289    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
    2.0625   -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
    0.8250    0.0000    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
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  4  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  2  9  1  0  0  0  0
  1 10  1  4  0  0  0
M  END
Download

3D MOL for HMDB0061789 (2,6-Dimethyl-2,4,6-octatriene)

HMDB0061789
     RDKit          3D
2,6-Dimethyl-2,4,6-octatriene
 26 25  0  0  0  0  0  0  0  0999 V2000
   -3.1567   -0.8257   -2.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2246   -0.5841   -0.5795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1565   -0.3055    0.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2850   -0.0790    1.5710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8531   -0.2136   -0.4910 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2535    0.0648    0.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5332    0.1394   -0.5186 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6159    0.4190    0.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9151    0.4929   -0.5399 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5130    0.6499    1.6282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3295   -1.5858   -2.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0651   -1.2795   -2.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8625    0.1260   -2.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2050   -0.6553   -0.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9459   -0.9381    2.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3259    0.1986    1.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6531    0.7901    1.9190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7936   -0.3876   -1.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1875    0.2350    1.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5922   -0.0356   -1.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3753   -0.5080   -0.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6250    1.1510   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7658    0.9724   -1.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4729    1.0625    2.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7341    1.3840    1.9070 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2730   -0.2877    2.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  3  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  9  1  0
  8 10  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  4 15  1  0
  4 16  1  0
  4 17  1  0
  5 18  1  0
  6 19  1  0
  7 20  1  0
  9 21  1  0
  9 22  1  0
  9 23  1  0
 10 24  1  0
 10 25  1  0
 10 26  1  0
M  END
Download

3D SDF for HMDB0061789 (2,6-Dimethyl-2,4,6-octatriene)

  Mrv0541 02241220532D          

 10  9  0  0  0  0            999 V2000
    3.3000   -1.4289    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
    2.0625   -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
    0.8250    0.0000    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
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  4  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  2  9  1  0  0  0  0
  1 10  1  4  0  0  0
M  END
> <DATABASE_ID>
HMDB0061789

> <DATABASE_NAME>
hmdb

> <SMILES>
CC=C(C)C=CC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5-8H,1-4H3

> <INCHI_KEY>
GQVMHMFBVWSSPF-UHFFFAOYSA-N

> <FORMULA>
C10H16

> <MOLECULAR_WEIGHT>
136.234

> <EXACT_MASS>
136.125200512

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
18.035184091590157

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,6-dimethylocta-2,4,6-triene

> <ALOGPS_LOGP>
4.36

> <JCHEM_LOGP>
3.421232796

> <ALOGPS_LOGS>
-2.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
50.523999999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.84e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6-dimethyl-octa-2,4,6-triene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0061789 (2,6-Dimethyl-2,4,6-octatriene)

HMDB0061789
     RDKit          3D
2,6-Dimethyl-2,4,6-octatriene
 26 25  0  0  0  0  0  0  0  0999 V2000
   -3.1567   -0.8257   -2.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2246   -0.5841   -0.5795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1565   -0.3055    0.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2850   -0.0790    1.5710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8531   -0.2136   -0.4910 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2535    0.0648    0.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5332    0.1394   -0.5186 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6159    0.4190    0.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9151    0.4929   -0.5399 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5130    0.6499    1.6282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3295   -1.5858   -2.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0651   -1.2795   -2.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8625    0.1260   -2.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2050   -0.6553   -0.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9459   -0.9381    2.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3259    0.1986    1.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6531    0.7901    1.9190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7936   -0.3876   -1.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1875    0.2350    1.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5922   -0.0356   -1.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3753   -0.5080   -0.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6250    1.1510   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7658    0.9724   -1.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4729    1.0625    2.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7341    1.3840    1.9070 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2730   -0.2877    2.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  3  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  9  1  0
  8 10  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  4 15  1  0
  4 16  1  0
  4 17  1  0
  5 18  1  0
  6 19  1  0
  7 20  1  0
  9 21  1  0
  9 22  1  0
  9 23  1  0
 10 24  1  0
 10 25  1  0
 10 26  1  0
M  END
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PDB for HMDB0061789 (2,6-Dimethyl-2,4,6-octatriene)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       6.160  -2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.620  -2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.850  -1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.310  -1.334   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   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.770   1.334   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  C   UNK     0       3.850  -4.001   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.930  -4.001   0.000  0.00  0.00           C+0
CONECT    1    2   10                                                       
CONECT    2    1    3    9                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    2                                                            
CONECT   10    1                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END
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3D PDB for HMDB0061789 (2,6-Dimethyl-2,4,6-octatriene)

COMPND    HMDB0061789
HETATM    1  C1  UNL     1      -3.157  -0.826  -2.065  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.225  -0.584  -0.579  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.156  -0.305   0.120  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.285  -0.079   1.571  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.853  -0.214  -0.491  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.253   0.065   0.174  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.533   0.139  -0.519  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.616   0.419   0.174  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.915   0.493  -0.540  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.513   0.650   1.628  1.00  0.00           C  
HETATM   11  H1  UNL     1      -2.329  -1.586  -2.176  1.00  0.00           H  
HETATM   12  H2  UNL     1      -4.065  -1.280  -2.445  1.00  0.00           H  
HETATM   13  H3  UNL     1      -2.863   0.126  -2.541  1.00  0.00           H  
HETATM   14  H4  UNL     1      -4.205  -0.655  -0.133  1.00  0.00           H  
HETATM   15  H5  UNL     1      -1.946  -0.938   2.183  1.00  0.00           H  
HETATM   16  H6  UNL     1      -3.326   0.199   1.844  1.00  0.00           H  
HETATM   17  H7  UNL     1      -1.653   0.790   1.919  1.00  0.00           H  
HETATM   18  H8  UNL     1      -0.794  -0.388  -1.571  1.00  0.00           H  
HETATM   19  H9  UNL     1       0.187   0.235   1.237  1.00  0.00           H  
HETATM   20  H10 UNL     1       1.592  -0.036  -1.605  1.00  0.00           H  
HETATM   21  H11 UNL     1       4.375  -0.508  -0.665  1.00  0.00           H  
HETATM   22  H12 UNL     1       4.625   1.151  -0.001  1.00  0.00           H  
HETATM   23  H13 UNL     1       3.766   0.972  -1.543  1.00  0.00           H  
HETATM   24  H14 UNL     1       3.473   1.062   2.022  1.00  0.00           H  
HETATM   25  H15 UNL     1       1.734   1.384   1.907  1.00  0.00           H  
HETATM   26  H16 UNL     1       2.273  -0.288   2.191  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3    3   14
CONECT    3    4    5
CONECT    4   15   16   17
CONECT    5    6    6   18
CONECT    6    7   19
CONECT    7    8    8   20
CONECT    8    9   10
CONECT    9   21   22   23
CONECT   10   24   25   26
END
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SMILES for HMDB0061789 (2,6-Dimethyl-2,4,6-octatriene)

CC=C(C)C=CC=C(C)C
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INCHI for HMDB0061789 (2,6-Dimethyl-2,4,6-octatriene)

InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5-8H,1-4H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC10H16
Average Molecular Weight136.234
Monoisotopic Molecular Weight136.125200512
IUPAC Name2,6-dimethylocta-2,4,6-triene
Traditional Name2,6-dimethyl-octa-2,4,6-triene
CAS Registry NumberNot Available
SMILES
CC=C(C)C=CC=C(C)C
InChI Identifier
InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5-8H,1-4H3
InChI KeyGQVMHMFBVWSSPF-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassMonoterpenoids
Direct ParentAcyclic monoterpenoids
Alternative Parents
Substituents
  • Acyclic monoterpenoid
  • Branched unsaturated hydrocarbon
  • Alkatriene
  • Unsaturated aliphatic hydrocarbon
  • Unsaturated hydrocarbon
  • Olefin
  • Acyclic olefin
  • Hydrocarbon
  • 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
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
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 IDFDB006262
KNApSAcK IDNot Available
Chemspider ID12137
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5368821
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. Kishimoto K, Matsui K, Ozawa R, Takabayashi J: Volatile C6-aldehydes and Allo-ocimene activate defense genes and induce resistance against Botrytis cinerea in Arabidopsis thaliana. Plant Cell Physiol. 2005 Jul;46(7):1093-102. Epub 2005 May 6. [PubMed:15879447 ]
  2. UniProt P38418 : Lipoxygenase 2, chloroplastic [Link]
  3. Hanspeter Pfander, Bruno Traber, 'Process for making metabolites of lycopene.' U.S. Patent US6008417, issued June, 1977. [Link]