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Showing metabocard for (6E,8E)-4,6,8-Megastigmatriene (HMDB0035180)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 20:07:44 UTC
Update Date2022-03-07 02:54:23 UTC
HMDB IDHMDB0035180
Secondary Accession Numbers
  • HMDB35180
Metabolite Identification
Common Name(6E,8E)-4,6,8-Megastigmatriene
Description(6E,8E)-4,6,8-Megastigmatriene belongs to the class of organic compounds known as branched unsaturated hydrocarbons. These are hydrocarbons that contains one or more unsaturated carbon atoms, and an aliphatic branch (6E,8E)-4,6,8-Megastigmatriene has been detected, but not quantified in, fruits. This could make (6E,8E)-4,6,8-megastigmatriene a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (6E,8E)-4,6,8-Megastigmatriene.
Structure
Data?1563862679
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0035180 ((6E,8E)-4,6,8-Megastigmatriene)


  Mrv0541 05061308172D          

 13 13  0  0  0  0            999 V2000
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  5  2  0  0  0  0
  8  7  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  2  1  0  0  0  0
 11  8  2  0  0  0  0
 12  9  2  0  0  0  0
 12 11  1  0  0  0  0
 13  3  1  0  0  0  0
 13  4  1  0  0  0  0
 13 10  1  0  0  0  0
 13 12  1  0  0  0  0
M  END
Download

3D MOL for HMDB0035180 ((6E,8E)-4,6,8-Megastigmatriene)

HMDB0035180
     RDKit          3D
(6E,8E)-4,6,8-Megastigmatriene
 33 33  0  0  0  0  0  0  0  0999 V2000
    4.4725   -0.5560    0.9465 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0859   -1.0317    0.6961 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0795   -0.1806    0.4306 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7762   -0.7312    0.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3041   -0.0444   -0.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1354    1.4237   -0.2566 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0708    1.9576   -0.9245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1440    2.1402    0.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3330    1.5072    0.8203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7521    0.2184    0.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6242   -0.6660   -0.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8251   -0.9493   -1.7604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6496   -2.0059    0.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0903   -0.6153    0.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5063    0.4819    1.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9715   -1.2275    1.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8590   -2.0919    0.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3487    0.8120    0.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5930   -1.8336    0.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6165    2.7366   -0.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6049    2.5568   -1.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6373    1.2229   -1.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0990    3.2077    0.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1666    2.2362    0.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1062    1.3160    1.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3509   -0.3511    0.9107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4404    0.4803   -0.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5964   -0.0027   -2.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8889   -1.2634   -1.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1166   -1.7585   -2.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3370   -2.8393   -0.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1109   -1.9773    1.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7318   -2.1718    0.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11  5  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  3 18  1  0
  4 19  1  0
  7 20  1  0
  7 21  1  0
  7 22  1  0
  8 23  1  0
  9 24  1  0
  9 25  1  0
 10 26  1  0
 10 27  1  0
 12 28  1  0
 12 29  1  0
 12 30  1  0
 13 31  1  0
 13 32  1  0
 13 33  1  0
M  END
Download

3D SDF for HMDB0035180 ((6E,8E)-4,6,8-Megastigmatriene)


  Mrv0541 05061308172D          

 13 13  0  0  0  0            999 V2000
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  5  2  0  0  0  0
  8  7  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  2  1  0  0  0  0
 11  8  2  0  0  0  0
 12  9  2  0  0  0  0
 12 11  1  0  0  0  0
 13  3  1  0  0  0  0
 13  4  1  0  0  0  0
 13 10  1  0  0  0  0
 13 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035180

> <DATABASE_NAME>
hmdb

> <SMILES>
C\C=C\C=C1/C(C)=CCCC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C13H20/c1-5-6-9-12-11(2)8-7-10-13(12,3)4/h5-6,8-9H,7,10H2,1-4H3/b6-5+,12-9+

> <INCHI_KEY>
BYDQKMZEOZVIJM-HFACTSAFSA-N

> <FORMULA>
C13H20

> <MOLECULAR_WEIGHT>
176.2979

> <EXACT_MASS>
176.15650064

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
22.60504186719576

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(6Z)-6-[(2E)-but-2-en-1-ylidene]-1,5,5-trimethylcyclohex-1-ene

> <ALOGPS_LOGP>
5.84

> <JCHEM_LOGP>
3.989141774666667

> <ALOGPS_LOGS>
-3.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
62.346500000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.20e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6Z)-6-[(2E)-but-2-en-1-ylidene]-1,5,5-trimethylcyclohex-1-ene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0035180 ((6E,8E)-4,6,8-Megastigmatriene)

HMDB0035180
     RDKit          3D
(6E,8E)-4,6,8-Megastigmatriene
 33 33  0  0  0  0  0  0  0  0999 V2000
    4.4725   -0.5560    0.9465 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0859   -1.0317    0.6961 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0795   -0.1806    0.4306 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7762   -0.7312    0.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3041   -0.0444   -0.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1354    1.4237   -0.2566 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0708    1.9576   -0.9245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1440    2.1402    0.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3330    1.5072    0.8203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7521    0.2184    0.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6242   -0.6660   -0.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8251   -0.9493   -1.7604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6496   -2.0059    0.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0903   -0.6153    0.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5063    0.4819    1.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9715   -1.2275    1.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8590   -2.0919    0.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3487    0.8120    0.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5930   -1.8336    0.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6165    2.7366   -0.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6049    2.5568   -1.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6373    1.2229   -1.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0990    3.2077    0.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1666    2.2362    0.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1062    1.3160    1.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3509   -0.3511    0.9107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4404    0.4803   -0.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5964   -0.0027   -2.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8889   -1.2634   -1.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1166   -1.7585   -2.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3370   -2.8393   -0.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1109   -1.9773    1.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7318   -2.1718    0.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11  5  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  3 18  1  0
  4 19  1  0
  7 20  1  0
  7 21  1  0
  7 22  1  0
  8 23  1  0
  9 24  1  0
  9 25  1  0
 10 26  1  0
 10 27  1  0
 12 28  1  0
 12 29  1  0
 12 30  1  0
 13 31  1  0
 13 32  1  0
 13 33  1  0
M  END
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PDB for HMDB0035180 ((6E,8E)-4,6,8-Megastigmatriene)

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       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.344   3.490   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.324   3.490   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
CONECT    1    5                                                            
CONECT    2   11                                                            
CONECT    3   13                                                            
CONECT    4   13                                                            
CONECT    5    1    6                                                       
CONECT    6    5    9                                                       
CONECT    7    8   10                                                       
CONECT    8    7   11                                                       
CONECT    9    6   12                                                       
CONECT   10    7   13                                                       
CONECT   11    2    8   12                                                  
CONECT   12    9   11   13                                                  
CONECT   13    3    4   10   12                                             
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END
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3D PDB for HMDB0035180 ((6E,8E)-4,6,8-Megastigmatriene)

COMPND    HMDB0035180
HETATM    1  C1  UNL     1       4.472  -0.556   0.947  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.086  -1.032   0.696  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.079  -0.181   0.431  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.776  -0.731   0.203  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.304  -0.044  -0.113  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.135   1.424  -0.257  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.071   1.958  -0.925  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.144   2.140   0.210  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.333   1.507   0.820  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.752   0.218   0.169  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.624  -0.666  -0.285  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.825  -0.949  -1.760  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.650  -2.006   0.438  1.00  0.00           C  
HETATM   14  H1  UNL     1       5.090  -0.615   0.024  1.00  0.00           H  
HETATM   15  H2  UNL     1       4.506   0.482   1.296  1.00  0.00           H  
HETATM   16  H3  UNL     1       4.972  -1.228   1.698  1.00  0.00           H  
HETATM   17  H4  UNL     1       2.859  -2.092   0.719  1.00  0.00           H  
HETATM   18  H5  UNL     1       2.349   0.812   0.478  1.00  0.00           H  
HETATM   19  H6  UNL     1       0.593  -1.834   0.283  1.00  0.00           H  
HETATM   20  H7  UNL     1       1.616   2.737  -0.413  1.00  0.00           H  
HETATM   21  H8  UNL     1       0.605   2.557  -1.793  1.00  0.00           H  
HETATM   22  H9  UNL     1       1.637   1.223  -1.531  1.00  0.00           H  
HETATM   23  H10 UNL     1      -1.099   3.208   0.145  1.00  0.00           H  
HETATM   24  H11 UNL     1      -3.167   2.236   0.758  1.00  0.00           H  
HETATM   25  H12 UNL     1      -2.106   1.316   1.895  1.00  0.00           H  
HETATM   26  H13 UNL     1      -3.351  -0.351   0.911  1.00  0.00           H  
HETATM   27  H14 UNL     1      -3.440   0.480  -0.662  1.00  0.00           H  
HETATM   28  H15 UNL     1      -1.596  -0.003  -2.306  1.00  0.00           H  
HETATM   29  H16 UNL     1      -2.889  -1.263  -1.920  1.00  0.00           H  
HETATM   30  H17 UNL     1      -1.117  -1.758  -2.033  1.00  0.00           H  
HETATM   31  H18 UNL     1      -1.337  -2.839  -0.226  1.00  0.00           H  
HETATM   32  H19 UNL     1      -1.111  -1.977   1.396  1.00  0.00           H  
HETATM   33  H20 UNL     1      -2.732  -2.172   0.706  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3    3   17
CONECT    3    4   18
CONECT    4    5    5   19
CONECT    5    6   11
CONECT    6    7    8    8
CONECT    7   20   21   22
CONECT    8    9   23
CONECT    9   10   24   25
CONECT   10   11   26   27
CONECT   11   12   13
CONECT   12   28   29   30
CONECT   13   31   32   33
END
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SMILES for HMDB0035180 ((6E,8E)-4,6,8-Megastigmatriene)

C\C=C\C=C1/C(C)=CCCC1(C)C
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INCHI for HMDB0035180 ((6E,8E)-4,6,8-Megastigmatriene)

InChI=1S/C13H20/c1-5-6-9-12-11(2)8-7-10-13(12,3)4/h5-6,8-9H,7,10H2,1-4H3/b6-5+,12-9+
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(6Z)-6-[(2E)-2-Butenylidene]-1,5,5-trimethyl-1-cyclohexeneHMDB
6-(2-Buten-1-ylidene)-1,5,5-trimethyl-cyclohexeneHMDB
6-(2-Butenylidene)-1,5,5-trimethyl-(e,e)-cyclohexeneHMDB
6-(2-Butenylidene)-1,5,5-trimethyl-(e,Z)-cyclohexeneHMDB
6-(2-Butenylidene)-1,5,5-trimethyl-cyclohexeneHMDB
Megastigme-4,6(e),8(e)-trieneHMDB
Chemical FormulaC13H20
Average Molecular Weight176.2979
Monoisotopic Molecular Weight176.15650064
IUPAC Name(6Z)-6-[(2E)-but-2-en-1-ylidene]-1,5,5-trimethylcyclohex-1-ene
Traditional Name(6Z)-6-[(2E)-but-2-en-1-ylidene]-1,5,5-trimethylcyclohex-1-ene
CAS Registry Number51468-86-1
SMILES
C\C=C\C=C1/C(C)=CCCC1(C)C
InChI Identifier
InChI=1S/C13H20/c1-5-6-9-12-11(2)8-7-10-13(12,3)4/h5-6,8-9H,7,10H2,1-4H3/b6-5+,12-9+
InChI KeyBYDQKMZEOZVIJM-HFACTSAFSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as branched unsaturated hydrocarbons. These are hydrocarbons that contains one or more unsaturated carbon atoms, and an aliphatic branch.
KingdomOrganic compounds
Super ClassHydrocarbons
ClassUnsaturated hydrocarbons
Sub ClassBranched unsaturated hydrocarbons
Direct ParentBranched unsaturated hydrocarbons
Alternative Parents
Substituents
  • Branched unsaturated hydrocarbon
  • Cycloalkene
  • Cyclic olefin
  • Unsaturated aliphatic hydrocarbon
  • Olefin
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.13 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.052 g/LALOGPS
logP5.84ALOGPS
logP3.99ChemAxon
logS-3.5ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity62.35 m³·mol⁻¹ChemAxon
Polarizability22.61 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+145.15531661259
DarkChem[M-H]-142.28431661259
DeepCCS[M+H]+150.58630932474
DeepCCS[M-H]-148.19930932474
DeepCCS[M-2H]-183.44130932474
DeepCCS[M+Na]+158.0430932474
AllCCS[M+H]+137.832859911
AllCCS[M+H-H2O]+133.632859911
AllCCS[M+NH4]+141.832859911
AllCCS[M+Na]+142.932859911
AllCCS[M-H]-144.732859911
AllCCS[M+Na-2H]-145.732859911
AllCCS[M+HCOO]-146.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(6E,8E)-4,6,8-MegastigmatrieneC\C=C\C=C1/C(C)=CCCC1(C)C1617.9Standard polar33892256
(6E,8E)-4,6,8-MegastigmatrieneC\C=C\C=C1/C(C)=CCCC1(C)C1352.2Standard non polar33892256
(6E,8E)-4,6,8-MegastigmatrieneC\C=C\C=C1/C(C)=CCCC1(C)C1316.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (6E,8E)-4,6,8-Megastigmatriene GC-MS (Non-derivatized) - 70eV, Positivesplash10-03dj-1900000000-2b5b68cf798cac1ffffa2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (6E,8E)-4,6,8-Megastigmatriene 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 - (6E,8E)-4,6,8-Megastigmatriene 10V, Negative-QTOFsplash10-004i-0900000000-b29eaea386879dcf02382016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (6E,8E)-4,6,8-Megastigmatriene 20V, Negative-QTOFsplash10-004i-0900000000-0865ab6406b6f753060c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (6E,8E)-4,6,8-Megastigmatriene 40V, Negative-QTOFsplash10-0a4i-2900000000-93ae934e9f005cfe05942016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (6E,8E)-4,6,8-Megastigmatriene 10V, Negative-QTOFsplash10-004i-0900000000-ffd9ab13676ace2531262021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (6E,8E)-4,6,8-Megastigmatriene 20V, Negative-QTOFsplash10-004i-0900000000-75c5260cf280ee869cd32021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (6E,8E)-4,6,8-Megastigmatriene 40V, Negative-QTOFsplash10-0002-0900000000-41c3a4d72ffd58e124392021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (6E,8E)-4,6,8-Megastigmatriene 10V, Positive-QTOFsplash10-004i-1900000000-f23e1e2dc8701119c33d2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (6E,8E)-4,6,8-Megastigmatriene 20V, Positive-QTOFsplash10-0fbi-6900000000-c5074dd62d3ffd97f92c2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (6E,8E)-4,6,8-Megastigmatriene 40V, Positive-QTOFsplash10-0gbc-9200000000-5e0e71faa9899ae7ea1e2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (6E,8E)-4,6,8-Megastigmatriene 10V, Positive-QTOFsplash10-00di-1900000000-ede59aa66a186e1194f32021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (6E,8E)-4,6,8-Megastigmatriene 20V, Positive-QTOFsplash10-00y3-6900000000-c007d86dec168f3158122021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (6E,8E)-4,6,8-Megastigmatriene 40V, Positive-QTOFsplash10-066u-9300000000-73e0679c706891589e232021-09-23Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • 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 IDFDB013821
KNApSAcK IDNot Available
Chemspider ID4520530
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5369483
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1122571
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .