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Showing metabocard for (3E,5E)-2,6-Dimethyl-1,3,5,7-octatetraene (HMDB0061787)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2014-10-08 15:54:31 UTC
Update Date2022-03-07 03:17:46 UTC
HMDB IDHMDB0061787
Secondary Accession Numbers
  • HMDB61787
Metabolite Identification
Common Name(3E,5E)-2,6-Dimethyl-1,3,5,7-octatetraene
Description(3E,5E)-2,6-Dimethyl-1,3,5,7-octatetraene belongs to the class of organic compounds known as alkatetraenes. These are acyclic hydrocarbons that contain exactly four carbon-to-carbon double bonds (3E,5E)-2,6-Dimethyl-1,3,5,7-octatetraene is possibly neutral.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0061787 ((3E,5E)-2,6-Dimethyl-1,3,5,7-octatetraene)

  Mrv0541 10081412302D          

 13 12  0  0  0  0            999 V2000
   -1.2375   -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
    3.3000    1.4289    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
    1.2375    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
    0.8250    0.0000    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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  2  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
  9  2  2  0  0  0  0
  9  3  1  0  0  0  0
  9  7  1  0  0  0  0
 10  4  1  0  0  0  0
 10  5  1  0  0  0  0
 10  8  2  0  0  0  0
 11  6  1  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
M  END
Download

3D MOL for HMDB0061787 ((3E,5E)-2,6-Dimethyl-1,3,5,7-octatetraene)

HMDB0061787
     RDKit          3D
(3E,5E)-2,6-Dimethyl-1,3,5,7-octatetraene
 24 23  0  0  0  0  0  0  0  0999 V2000
    2.3399   -3.3075    1.7263 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7186   -2.1769    1.9009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0324   -1.4283    0.8534 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9966   -1.9213   -0.5316 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4380   -0.2874    1.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2418    0.4557    0.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8444    1.5945    0.4128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5229    2.3351   -0.6206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1231    3.4676   -0.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5471    1.8191   -2.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4431   -3.8560    0.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8206   -3.7838    2.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7187   -1.7641    2.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0334   -2.1826   -0.8735 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6360   -2.8014   -0.6985 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3353   -1.1280   -1.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4445    0.1046    2.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2631    0.0736   -0.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8160    1.9553    1.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0869    3.8185    0.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6374    4.0334   -1.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5668    1.9028   -2.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3592    2.3319   -2.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8814    0.7454   -1.9341 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  4 14  1  0
  4 15  1  0
  4 16  1  0
  5 17  1  0
  6 18  1  0
  7 19  1  0
  9 20  1  0
  9 21  1  0
 10 22  1  0
 10 23  1  0
 10 24  1  0
M  END
Download

3D SDF for HMDB0061787 ((3E,5E)-2,6-Dimethyl-1,3,5,7-octatetraene)

  Mrv0541 10081412302D          

 13 12  0  0  0  0            999 V2000
   -1.2375   -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
    3.3000    1.4289    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
    1.2375    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
    0.8250    0.0000    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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  2  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
  9  2  2  0  0  0  0
  9  3  1  0  0  0  0
  9  7  1  0  0  0  0
 10  4  1  0  0  0  0
 10  5  1  0  0  0  0
 10  8  2  0  0  0  0
 11  6  1  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0061787

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H14/c1-5-10(4)8-6-7-9(2)3/h5-8H,1-2H2,3-4H3/b7-6+,10-8+

> <INCHI_KEY>
HPZWSJQQCJZBBG-LQPGMRSMSA-N

> <FORMULA>
C10H14

> <MOLECULAR_WEIGHT>
134.2182

> <EXACT_MASS>
134.109550448

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
17.229574835922477

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3E,5E)-2,6-dimethylocta-1,3,5,7-tetraene

> <ALOGPS_LOGP>
4.05

> <JCHEM_LOGP>
3.1751784799999996

> <ALOGPS_LOGS>
-3.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
49.4956

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.99e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3E,5E)-2,6-dimethylocta-1,3,5,7-tetraene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0061787 ((3E,5E)-2,6-Dimethyl-1,3,5,7-octatetraene)

HMDB0061787
     RDKit          3D
(3E,5E)-2,6-Dimethyl-1,3,5,7-octatetraene
 24 23  0  0  0  0  0  0  0  0999 V2000
    2.3399   -3.3075    1.7263 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7186   -2.1769    1.9009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0324   -1.4283    0.8534 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9966   -1.9213   -0.5316 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4380   -0.2874    1.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2418    0.4557    0.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8444    1.5945    0.4128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5229    2.3351   -0.6206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1231    3.4676   -0.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5471    1.8191   -2.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4431   -3.8560    0.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8206   -3.7838    2.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7187   -1.7641    2.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0334   -2.1826   -0.8735 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6360   -2.8014   -0.6985 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3353   -1.1280   -1.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4445    0.1046    2.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2631    0.0736   -0.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8160    1.9553    1.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0869    3.8185    0.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6374    4.0334   -1.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5668    1.9028   -2.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3592    2.3319   -2.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8814    0.7454   -1.9341 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  4 14  1  0
  4 15  1  0
  4 16  1  0
  5 17  1  0
  6 18  1  0
  7 19  1  0
  9 20  1  0
  9 21  1  0
 10 22  1  0
 10 23  1  0
 10 24  1  0
M  END
Download

PDB for HMDB0061787 ((3E,5E)-2,6-Dimethyl-1,3,5,7-octatetraene)

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      -2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.850   4.001   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.160   2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  H   UNK     0       1.540   2.667   0.000  0.00  0.00           H+0
HETATM   12  H   UNK     0       4.620   0.000   0.000  0.00  0.00           H+0
HETATM   13  H   UNK     0       2.310  -1.334   0.000  0.00  0.00           H+0
CONECT    1    5                                                            
CONECT    2    9                                                            
CONECT    3    9                                                            
CONECT    4   10                                                            
CONECT    5    1   10                                                       
CONECT    6    7    8   11                                                  
CONECT    7    6    9   12                                                  
CONECT    8    6   10   13                                                  
CONECT    9    2    3    7                                                  
CONECT   10    4    5    8                                                  
CONECT   11    6                                                            
CONECT   12    7                                                            
CONECT   13    8                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END
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3D PDB for HMDB0061787 ((3E,5E)-2,6-Dimethyl-1,3,5,7-octatetraene)

COMPND    HMDB0061787
HETATM    1  C1  UNL     1       2.340  -3.308   1.726  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.719  -2.177   1.901  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.032  -1.428   0.853  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.997  -1.921  -0.532  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.438  -0.287   1.170  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.242   0.456   0.137  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.844   1.595   0.413  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.523   2.335  -0.621  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.123   3.468  -0.353  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.547   1.819  -2.001  1.00  0.00           C  
HETATM   11  H1  UNL     1       2.443  -3.856   0.803  1.00  0.00           H  
HETATM   12  H2  UNL     1       2.821  -3.784   2.580  1.00  0.00           H  
HETATM   13  H3  UNL     1       1.719  -1.764   2.925  1.00  0.00           H  
HETATM   14  H4  UNL     1      -0.033  -2.183  -0.873  1.00  0.00           H  
HETATM   15  H5  UNL     1       1.636  -2.801  -0.699  1.00  0.00           H  
HETATM   16  H6  UNL     1       1.335  -1.128  -1.264  1.00  0.00           H  
HETATM   17  H7  UNL     1       0.445   0.105   2.172  1.00  0.00           H  
HETATM   18  H8  UNL     1      -0.263   0.074  -0.900  1.00  0.00           H  
HETATM   19  H9  UNL     1      -0.816   1.955   1.428  1.00  0.00           H  
HETATM   20  H10 UNL     1      -2.087   3.818   0.668  1.00  0.00           H  
HETATM   21  H11 UNL     1      -2.637   4.033  -1.126  1.00  0.00           H  
HETATM   22  H12 UNL     1      -0.567   1.903  -2.509  1.00  0.00           H  
HETATM   23  H13 UNL     1      -2.359   2.332  -2.550  1.00  0.00           H  
HETATM   24  H14 UNL     1      -1.881   0.745  -1.934  1.00  0.00           H  
CONECT    1    2    2   11   12
CONECT    2    3   13
CONECT    3    4    5    5
CONECT    4   14   15   16
CONECT    5    6   17
CONECT    6    7    7   18
CONECT    7    8   19
CONECT    8    9    9   10
CONECT    9   20   21
CONECT   10   22   23   24
END
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SMILES for HMDB0061787 ((3E,5E)-2,6-Dimethyl-1,3,5,7-octatetraene)

[H]\C(=C(\[H])C(C)=C)\C(\[H])=C(/C)C=C
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INCHI for HMDB0061787 ((3E,5E)-2,6-Dimethyl-1,3,5,7-octatetraene)

InChI=1S/C10H14/c1-5-10(4)8-6-7-9(2)3/h5-8H,1-2H2,3-4H3/b7-6+,10-8+
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC10H14
Average Molecular Weight134.2182
Monoisotopic Molecular Weight134.109550448
IUPAC Name(3E,5E)-2,6-dimethylocta-1,3,5,7-tetraene
Traditional Name(3E,5E)-2,6-dimethylocta-1,3,5,7-tetraene
CAS Registry NumberNot Available
SMILES
[H]\C(=C(\[H])C(C)=C)\C(\[H])=C(/C)C=C
InChI Identifier
InChI=1S/C10H14/c1-5-10(4)8-6-7-9(2)3/h5-8H,1-2H2,3-4H3/b7-6+,10-8+
InChI KeyHPZWSJQQCJZBBG-LQPGMRSMSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alkatetraenes. These are acyclic hydrocarbons that contain exactly four carbon-to-carbon double bonds.
KingdomOrganic compounds
Super ClassHydrocarbons
ClassUnsaturated hydrocarbons
Sub ClassOlefins
Direct ParentAlkatetraenes
Alternative Parents
Substituents
  • Alkatetraene
  • Branched unsaturated hydrocarbon
  • Unsaturated aliphatic 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 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 Compound5368451
PDB IDNot Available
ChEBI ID90063
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. Kost C, Tremmel M, Wirth R: Do leaf cutting ants cut undetected? Testing the effect of ant-induced plant defences on foraging decisions in Atta colombica. PLoS One. 2011;6(7):e22340. doi: 10.1371/journal.pone.0022340. Epub 2011 Jul 20. [PubMed:21799831 ]