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Showing metabocard for (4E)-7-methyldec-4-ene (HMDB0062601)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-03-23 04:38:21 UTC
Update Date2022-03-07 03:17:57 UTC
HMDB IDHMDB0062601
Secondary Accession Numbers
  • HMDB62601
Metabolite Identification
Common Name(4E)-7-methyldec-4-ene
Description(4E)-7-methyldec-4-ene belongs to the class of organic compounds known as unsaturated aliphatic hydrocarbons. These are aliphatic Hydrocarbons that contains one or more unsaturated carbon atoms. These compounds contain one or more double or triple bonds (4E)-7-methyldec-4-ene is possibly neutral.
Structure
Data?1563866335
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0062601 ((4E)-7-methyldec-4-ene)


  Mrv1652303231705382D          

 13 12  0  0  0  0            999 V2000
   -0.9059    1.9520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0493    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -0.1105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    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
    1.2375   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  2  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
Download

3D MOL for HMDB0062601 ((4E)-7-methyldec-4-ene)

HMDB0062601
     RDKit          3D
(4E)-7-methyldec-4-ene
 33 32  0  0  0  0  0  0  0  0999 V2000
    5.0196   -0.9011   -0.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5241   -0.8245   -0.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0489    0.4261    0.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5439    0.4588    0.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9380    1.4427   -0.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5188    1.5207   -0.5585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2314    0.3939    0.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0297    0.4193    1.5605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6829    0.2812   -0.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2607   -0.9147    0.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7259   -1.0863    0.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3051   -1.9500    0.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4808   -0.5022   -1.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3818   -0.2765    0.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1766   -0.8698   -1.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0166   -1.6811    0.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5167    1.3458    0.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1989    0.3566    1.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0272   -0.3928    0.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5947    2.2722   -0.7475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9088    2.5099   -0.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6886    1.5923   -1.6603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7575   -0.5588   -0.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8484   -0.5374    2.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9839    0.8136    1.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2046    1.1151    1.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8397    0.2629   -1.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1883    1.2015    0.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6633   -1.8063    0.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1297   -0.7506    1.4983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0541   -2.0509    0.4936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2651   -0.2285    0.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7914   -1.0810   -1.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  0
 11 32  1  0
 11 33  1  0
M  END
Download

3D SDF for HMDB0062601 ((4E)-7-methyldec-4-ene)


  Mrv1652303231705382D          

 13 12  0  0  0  0            999 V2000
   -0.9059    1.9520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0493    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -0.1105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    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
    1.2375   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  2  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062601

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]\C(CCC)=C(\[H])CC(C)CCC

> <INCHI_IDENTIFIER>
InChI=1S/C11H22/c1-4-6-7-8-10-11(3)9-5-2/h7-8,11H,4-6,9-10H2,1-3H3/b8-7+

> <INCHI_KEY>
LSQRJOWUMYWNHV-BQYQJAHWSA-N

> <FORMULA>
C11H22

> <MOLECULAR_WEIGHT>
154.297

> <EXACT_MASS>
154.172150708

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
21.358890234931366

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4E)-7-methyldec-4-ene

> <ALOGPS_LOGP>
5.90

> <JCHEM_LOGP>
4.8345099923333335

> <ALOGPS_LOGS>
-5.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
53.477399999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.25e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4E)-7-methyldec-4-ene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0062601 ((4E)-7-methyldec-4-ene)

HMDB0062601
     RDKit          3D
(4E)-7-methyldec-4-ene
 33 32  0  0  0  0  0  0  0  0999 V2000
    5.0196   -0.9011   -0.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5241   -0.8245   -0.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0489    0.4261    0.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5439    0.4588    0.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9380    1.4427   -0.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5188    1.5207   -0.5585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2314    0.3939    0.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0297    0.4193    1.5605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6829    0.2812   -0.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2607   -0.9147    0.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7259   -1.0863    0.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3051   -1.9500    0.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4808   -0.5022   -1.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3818   -0.2765    0.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1766   -0.8698   -1.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0166   -1.6811    0.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5167    1.3458    0.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1989    0.3566    1.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0272   -0.3928    0.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5947    2.2722   -0.7475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9088    2.5099   -0.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6886    1.5923   -1.6603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7575   -0.5588   -0.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8484   -0.5374    2.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9839    0.8136    1.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2046    1.1151    1.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8397    0.2629   -1.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1883    1.2015    0.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6633   -1.8063    0.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1297   -0.7506    1.4983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0541   -2.0509    0.4936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2651   -0.2285    0.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7914   -1.0810   -1.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  0
 11 32  1  0
 11 33  1  0
M  END
Download

PDB for HMDB0062601 ((4E)-7-methyldec-4-ene)

HEADER    PROTEIN                                 23-MAR-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-MAR-17         0                                  
HETATM    1  H   UNK     0      -1.691   3.644   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0      -1.691   2.104   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.025   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.358   2.104   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.692   1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.357   1.334   0.000  0.00  0.00           C+0
HETATM    7  H   UNK     0      -0.357  -0.206   0.000  0.00  0.00           H+0
HETATM    8  C   UNK     0       0.976   2.104   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.310  -0.206   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.977   1.334   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.311   2.104   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4                                                            
CONECT    6    2    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END
Download

3D PDB for HMDB0062601 ((4E)-7-methyldec-4-ene)

COMPND    HMDB0062601
HETATM    1  C1  UNL     1       5.020  -0.901  -0.122  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.524  -0.824  -0.276  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.049   0.426   0.429  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.544   0.459   0.246  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.938   1.443  -0.360  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.519   1.521  -0.558  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.231   0.394   0.079  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.030   0.419   1.561  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.683   0.281  -0.303  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.261  -0.915   0.415  1.00  0.00           C  
HETATM   11  C11 UNL     1      -4.726  -1.086   0.070  1.00  0.00           C  
HETATM   12  H1  UNL     1       5.305  -1.950   0.006  1.00  0.00           H  
HETATM   13  H2  UNL     1       5.481  -0.502  -1.054  1.00  0.00           H  
HETATM   14  H3  UNL     1       5.382  -0.277   0.741  1.00  0.00           H  
HETATM   15  H4  UNL     1       3.177  -0.870  -1.319  1.00  0.00           H  
HETATM   16  H5  UNL     1       3.017  -1.681   0.250  1.00  0.00           H  
HETATM   17  H6  UNL     1       3.517   1.346   0.062  1.00  0.00           H  
HETATM   18  H7  UNL     1       3.199   0.357   1.522  1.00  0.00           H  
HETATM   19  H8  UNL     1       1.027  -0.393   0.628  1.00  0.00           H  
HETATM   20  H9  UNL     1       1.595   2.272  -0.748  1.00  0.00           H  
HETATM   21  H10 UNL     1      -0.909   2.510  -0.166  1.00  0.00           H  
HETATM   22  H11 UNL     1      -0.689   1.592  -1.660  1.00  0.00           H  
HETATM   23  H12 UNL     1      -0.757  -0.559  -0.306  1.00  0.00           H  
HETATM   24  H13 UNL     1      -0.848  -0.537   2.043  1.00  0.00           H  
HETATM   25  H14 UNL     1      -1.984   0.814   1.998  1.00  0.00           H  
HETATM   26  H15 UNL     1      -0.205   1.115   1.883  1.00  0.00           H  
HETATM   27  H16 UNL     1      -2.840   0.263  -1.380  1.00  0.00           H  
HETATM   28  H17 UNL     1      -3.188   1.202   0.101  1.00  0.00           H  
HETATM   29  H18 UNL     1      -2.663  -1.806   0.140  1.00  0.00           H  
HETATM   30  H19 UNL     1      -3.130  -0.751   1.498  1.00  0.00           H  
HETATM   31  H20 UNL     1      -5.054  -2.051   0.494  1.00  0.00           H  
HETATM   32  H21 UNL     1      -5.265  -0.229   0.532  1.00  0.00           H  
HETATM   33  H22 UNL     1      -4.791  -1.081  -1.037  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3   15   16
CONECT    3    4   17   18
CONECT    4    5    5   19
CONECT    5    6   20
CONECT    6    7   21   22
CONECT    7    8    9   23
CONECT    8   24   25   26
CONECT    9   10   27   28
CONECT   10   11   29   30
CONECT   11   31   32   33
END
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SMILES for HMDB0062601 ((4E)-7-methyldec-4-ene)

[H]\C(CCC)=C(\[H])CC(C)CCC
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INCHI for HMDB0062601 ((4E)-7-methyldec-4-ene)

InChI=1S/C11H22/c1-4-6-7-8-10-11(3)9-5-2/h7-8,11H,4-6,9-10H2,1-3H3/b8-7+
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC11H22
Average Molecular Weight154.297
Monoisotopic Molecular Weight154.172150708
IUPAC Name(4E)-7-methyldec-4-ene
Traditional Name(4E)-7-methyldec-4-ene
CAS Registry NumberNot Available
SMILES
[H]\C(CCC)=C(\[H])CC(C)CCC
InChI Identifier
InChI=1S/C11H22/c1-4-6-7-8-10-11(3)9-5-2/h7-8,11H,4-6,9-10H2,1-3H3/b8-7+
InChI KeyLSQRJOWUMYWNHV-BQYQJAHWSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as unsaturated aliphatic hydrocarbons. These are aliphatic Hydrocarbons that contains one or more unsaturated carbon atoms. These compounds contain one or more double or triple bonds.
KingdomOrganic compounds
Super ClassHydrocarbons
ClassUnsaturated hydrocarbons
Sub ClassUnsaturated aliphatic hydrocarbons
Direct ParentUnsaturated aliphatic hydrocarbons
Alternative Parents
Substituents
  • Unsaturated aliphatic hydrocarbon
  • Olefin
  • Alkene
  • Acyclic olefin
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
DispositionNot Available
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.00092 g/lALOGPS
LogP5.90ALOGPS
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP5.9ALOGPS
logP4.83ChemAxon
logS-5.2ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity53.48 m³·mol⁻¹ChemAxon
Polarizability21.36 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
DarkChem[M+H]+139.61931661259
DarkChem[M-H]-138.29531661259
DeepCCS[M+H]+147.53730932474
DeepCCS[M-H]-145.14230932474
DeepCCS[M-2H]-179.37430932474
DeepCCS[M+Na]+153.7930932474
AllCCS[M+H]+142.432859911
AllCCS[M+H-H2O]+138.432859911
AllCCS[M+NH4]+146.132859911
AllCCS[M+Na]+147.232859911
AllCCS[M-H]-146.132859911
AllCCS[M+Na-2H]-148.232859911
AllCCS[M+HCOO]-150.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(4E)-7-methyldec-4-ene[H]\C(CCC)=C(\[H])CC(C)CCC1197.5Standard polar33892256
(4E)-7-methyldec-4-ene[H]\C(CCC)=C(\[H])CC(C)CCC1048.8Standard non polar33892256
(4E)-7-methyldec-4-ene[H]\C(CCC)=C(\[H])CC(C)CCC1038.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (4E)-7-methyldec-4-ene GC-MS (Non-derivatized) - 70eV, Positivesplash10-0059-9600000000-38efbcad8cacd987e1bf2017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (4E)-7-methyldec-4-ene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (4E)-7-methyldec-4-ene 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 - (4E)-7-methyldec-4-ene 10V, Positive-QTOFsplash10-0a4i-0900000000-0e80df55ce516125e6a72017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (4E)-7-methyldec-4-ene 20V, Positive-QTOFsplash10-0a4i-9600000000-cb90e40e6edfa37cb6682017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (4E)-7-methyldec-4-ene 40V, Positive-QTOFsplash10-05mo-9000000000-1c13619e656ac5ce939c2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (4E)-7-methyldec-4-ene 10V, Negative-QTOFsplash10-0udi-0900000000-2bebfcb72217cbd40f462017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (4E)-7-methyldec-4-ene 20V, Negative-QTOFsplash10-0udi-0900000000-287d233b9df29c11a1d52017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (4E)-7-methyldec-4-ene 40V, Negative-QTOFsplash10-0kui-7900000000-a1d2b05f78dd7a5beeec2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (4E)-7-methyldec-4-ene 10V, Negative-QTOFsplash10-0udi-0900000000-5766424e71cc1e7e2a0a2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (4E)-7-methyldec-4-ene 20V, Negative-QTOFsplash10-0udi-0900000000-982be7544c8b6601c6b62021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (4E)-7-methyldec-4-ene 40V, Negative-QTOFsplash10-0g4i-6900000000-1c5376f364d2c3db602e2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (4E)-7-methyldec-4-ene 10V, Positive-QTOFsplash10-053r-9100000000-65ac67e7ee66cd0a11292021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (4E)-7-methyldec-4-ene 20V, Positive-QTOFsplash10-0a4i-9000000000-48ced9a0b554f16aed502021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (4E)-7-methyldec-4-ene 40V, Positive-QTOFsplash10-0006-9000000000-a3dd9f61ebe362dc6a882021-09-24Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
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 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 Compound5363240
PDB IDNot Available
ChEBI ID84218
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 ReferencesNot Available