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Showing metabocard for 2-Octene, 3,7-dimethyl-, (Z)- (HMDB0094652)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2017-08-01 02:12:43 UTC
Update Date2022-03-07 03:18:00 UTC
HMDB IDHMDB0094652
Secondary Accession Numbers
  • HMDB94652
Metabolite Identification
Common Name2-Octene, 3,7-dimethyl-, (Z)-
Description2-Octene, 3,7-dimethyl-, (Z)- 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. Based on a literature review very few articles have been published on 2-Octene, 3,7-dimethyl-, (Z)-.
Structure
Data?1563871213
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0094652 (2-Octene, 3,7-dimethyl-, (Z)-)


  Mrv1652308011704012D          

 11 10  0  0  0  0            999 V2000
    4.3974    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    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
    2.2539   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
  9  2  1  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  2  0  0  0  0
 10  8  1  0  0  0  0
 11  5  1  0  0  0  0
M  END
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3D MOL for HMDB0094652 (2-Octene, 3,7-dimethyl-, (Z)-)

HMDB0094652
     RDKit          3D
2-Octene, 3,7-dimethyl-, (Z)-
 30 29  0  0  0  0  0  0  0  0999 V2000
   -4.3412    0.6717    0.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8951    0.9036    0.6391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9247    0.3284   -0.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2598   -0.6235   -1.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4840    0.5999    0.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1850   -0.7065    0.6771 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6145   -0.4222    0.9795 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3872    0.1574   -0.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8201    0.3822    0.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4411   -0.7132   -1.3746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6012   -0.4081    0.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6602    1.1220   -0.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9322    1.0983    1.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5929    1.6011    1.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2826   -0.4163   -1.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1737   -1.6411   -0.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5140   -0.4377   -1.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0268    1.0537   -0.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4545    1.3362    1.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2890   -1.0369    1.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0015   -1.5054   -0.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1270   -1.2990    1.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6284    0.3602    1.7915 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0050    1.1531   -0.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9558    0.0440    1.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1019    1.4490    0.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5456   -0.2344   -0.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6546   -1.7640   -1.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3614   -0.4174   -1.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6028   -0.6352   -2.0617 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  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
  5 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
  9 27  1  0
 10 28  1  0
 10 29  1  0
 10 30  1  0
M  END
Download

3D SDF for HMDB0094652 (2-Octene, 3,7-dimethyl-, (Z)-)


  Mrv1652308011704012D          

 11 10  0  0  0  0            999 V2000
    4.3974    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    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
    2.2539   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
  9  2  1  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  2  0  0  0  0
 10  8  1  0  0  0  0
 11  5  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0094652

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H20/c1-5-10(4)8-6-7-9(2)3/h5,9H,6-8H2,1-4H3/b10-5+

> <INCHI_KEY>
ADGIRGGMVLTMJM-BJMVGYQFSA-N

> <FORMULA>
C10H20

> <MOLECULAR_WEIGHT>
140.27

> <EXACT_MASS>
140.156500644

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
19.27859468765532

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-3,7-dimethyloct-2-ene

> <ALOGPS_LOGP>
5.19

> <JCHEM_LOGP>
4.188733933999999

> <ALOGPS_LOGS>
-3.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
48.5574

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-3,7-dimethyloct-2-ene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0094652 (2-Octene, 3,7-dimethyl-, (Z)-)

HMDB0094652
     RDKit          3D
2-Octene, 3,7-dimethyl-, (Z)-
 30 29  0  0  0  0  0  0  0  0999 V2000
   -4.3412    0.6717    0.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8951    0.9036    0.6391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9247    0.3284   -0.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2598   -0.6235   -1.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4840    0.5999    0.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1850   -0.7065    0.6771 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6145   -0.4222    0.9795 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3872    0.1574   -0.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8201    0.3822    0.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4411   -0.7132   -1.3746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6012   -0.4081    0.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6602    1.1220   -0.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9322    1.0983    1.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5929    1.6011    1.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2826   -0.4163   -1.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1737   -1.6411   -0.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5140   -0.4377   -1.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0268    1.0537   -0.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4545    1.3362    1.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2890   -1.0369    1.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0015   -1.5054   -0.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1270   -1.2990    1.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6284    0.3602    1.7915 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0050    1.1531   -0.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9558    0.0440    1.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1019    1.4490    0.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5456   -0.2344   -0.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6546   -1.7640   -1.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3614   -0.4174   -1.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6028   -0.6352   -2.0617 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  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
  5 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
  9 27  1  0
 10 28  1  0
 10 29  1  0
 10 30  1  0
M  END
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PDB for HMDB0094652 (2-Octene, 3,7-dimethyl-, (Z)-)

HEADER    PROTEIN                                 01-AUG-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-AUG-17         0                                  
HETATM    1  C   UNK     0       8.208   0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.127   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.206   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.541   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.875  -0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.207  -0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.206   0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.541   0.770   0.000  0.00  0.00           C+0
HETATM   11  H   UNK     0       6.875  -1.540   0.000  0.00  0.00           H+0
CONECT    1    5                                                            
CONECT    2    9                                                            
CONECT    3    9                                                            
CONECT    4   10                                                            
CONECT    5    1   10   11                                                  
CONECT    6    7    8                                                       
CONECT    7    6    9                                                       
CONECT    8    6   10                                                       
CONECT    9    2    3    7                                                  
CONECT   10    4    5    8                                                  
CONECT   11    5                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END
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3D PDB for HMDB0094652 (2-Octene, 3,7-dimethyl-, (Z)-)

COMPND    HMDB0094652
HETATM    1  C1  UNL     1      -4.341   0.672   0.377  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.895   0.904   0.639  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.925   0.328  -0.026  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.260  -0.623  -1.119  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.484   0.600   0.282  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.185  -0.706   0.677  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.614  -0.422   0.980  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.387   0.157  -0.171  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.820   0.382   0.315  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.441  -0.713  -1.375  1.00  0.00           C  
HETATM   11  H1  UNL     1      -4.601  -0.408   0.337  1.00  0.00           H  
HETATM   12  H2  UNL     1      -4.660   1.122  -0.601  1.00  0.00           H  
HETATM   13  H3  UNL     1      -4.932   1.098   1.210  1.00  0.00           H  
HETATM   14  H4  UNL     1      -2.593   1.601   1.440  1.00  0.00           H  
HETATM   15  H5  UNL     1      -3.283  -0.416  -1.484  1.00  0.00           H  
HETATM   16  H6  UNL     1      -2.174  -1.641  -0.711  1.00  0.00           H  
HETATM   17  H7  UNL     1      -1.514  -0.438  -1.939  1.00  0.00           H  
HETATM   18  H8  UNL     1      -0.027   1.054  -0.597  1.00  0.00           H  
HETATM   19  H9  UNL     1      -0.455   1.336   1.109  1.00  0.00           H  
HETATM   20  H10 UNL     1      -0.289  -1.037   1.645  1.00  0.00           H  
HETATM   21  H11 UNL     1       0.002  -1.505  -0.038  1.00  0.00           H  
HETATM   22  H12 UNL     1       2.127  -1.299   1.423  1.00  0.00           H  
HETATM   23  H13 UNL     1       1.628   0.360   1.791  1.00  0.00           H  
HETATM   24  H14 UNL     1       2.005   1.153  -0.475  1.00  0.00           H  
HETATM   25  H15 UNL     1       3.956   0.044   1.364  1.00  0.00           H  
HETATM   26  H16 UNL     1       4.102   1.449   0.295  1.00  0.00           H  
HETATM   27  H17 UNL     1       4.546  -0.234  -0.283  1.00  0.00           H  
HETATM   28  H18 UNL     1       2.655  -1.764  -1.047  1.00  0.00           H  
HETATM   29  H19 UNL     1       3.361  -0.417  -1.957  1.00  0.00           H  
HETATM   30  H20 UNL     1       1.603  -0.635  -2.062  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   18   19
CONECT    6    7   20   21
CONECT    7    8   22   23
CONECT    8    9   10   24
CONECT    9   25   26   27
CONECT   10   28   29   30
END
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SMILES for HMDB0094652 (2-Octene, 3,7-dimethyl-, (Z)-)

[H]\C(C)=C(\C)CCCC(C)C
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INCHI for HMDB0094652 (2-Octene, 3,7-dimethyl-, (Z)-)

InChI=1S/C10H20/c1-5-10(4)8-6-7-9(2)3/h5,9H,6-8H2,1-4H3/b10-5+
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC10H20
Average Molecular Weight140.27
Monoisotopic Molecular Weight140.156500644
IUPAC Name(2E)-3,7-dimethyloct-2-ene
Traditional Name(2E)-3,7-dimethyloct-2-ene
CAS Registry NumberNot Available
SMILES
[H]\C(C)=C(\C)CCCC(C)C
InChI Identifier
InChI=1S/C10H20/c1-5-10(4)8-6-7-9(2)3/h5,9H,6-8H2,1-4H3/b10-5+
InChI KeyADGIRGGMVLTMJM-BJMVGYQFSA-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
  • Unsaturated aliphatic hydrocarbon
  • Olefin
  • Alkene
  • Acyclic olefin
  • 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
PropertyValueSource
logP5.19ALOGPS
logP4.19ChemAxon
logS-3.4ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity48.56 m³·mol⁻¹ChemAxon
Polarizability19.28 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]+136.41331661259
DarkChem[M-H]-132.72631661259
DeepCCS[M+H]+145.82530932474
DeepCCS[M-H]-143.42230932474
DeepCCS[M-2H]-178.89230932474
DeepCCS[M+Na]+153.49230932474
AllCCS[M+H]+134.932859911
AllCCS[M+H-H2O]+130.832859911
AllCCS[M+NH4]+138.832859911
AllCCS[M+Na]+139.932859911
AllCCS[M-H]-138.432859911
AllCCS[M+Na-2H]-140.932859911
AllCCS[M+HCOO]-143.632859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.6.83 minutes32390414
Predicted by Siyang on May 30, 202219.7835 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.49 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2515.7 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid735.5 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid268.9 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid475.6 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid337.8 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid807.3 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid794.8 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)147.2 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1587.0 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid609.5 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1507.7 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid578.0 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid490.2 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate558.7 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA624.4 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water11.4 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Octene, 3,7-dimethyl-, (Z)-[H]\C(C)=C(\C)CCCC(C)C1233.2Standard polar33892256
2-Octene, 3,7-dimethyl-, (Z)-[H]\C(C)=C(\C)CCCC(C)C972.0Standard non polar33892256
2-Octene, 3,7-dimethyl-, (Z)-[H]\C(C)=C(\C)CCCC(C)C962.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Octene, 3,7-dimethyl-, (Z)- GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a6u-9100000000-a7fc0172d10e002542862017-09-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Octene, 3,7-dimethyl-, (Z)- 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 - 2-Octene, 3,7-dimethyl-, (Z)- 10V, Negative-QTOFsplash10-000i-0900000000-96358be195417076cc042017-09-14Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Octene, 3,7-dimethyl-, (Z)- 20V, Negative-QTOFsplash10-000i-0900000000-3b7d906ff3ee5832cfed2017-09-14Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Octene, 3,7-dimethyl-, (Z)- 40V, Negative-QTOFsplash10-0abi-8900000000-695d46ed93f40f25e57c2017-09-14Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Octene, 3,7-dimethyl-, (Z)- 10V, Positive-QTOFsplash10-0006-1900000000-fb4f498e6897ba6581e42017-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Octene, 3,7-dimethyl-, (Z)- 20V, Positive-QTOFsplash10-052f-9500000000-92ed15ff3a3e043616b12017-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Octene, 3,7-dimethyl-, (Z)- 40V, Positive-QTOFsplash10-0a4i-9000000000-d166f77e8bc175bee1ac2017-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Octene, 3,7-dimethyl-, (Z)- 10V, Negative-QTOFsplash10-000i-0900000000-61228056f9f6f21ecfb62021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Octene, 3,7-dimethyl-, (Z)- 20V, Negative-QTOFsplash10-000i-0900000000-96cf30242e3951d5f7b52021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Octene, 3,7-dimethyl-, (Z)- 40V, Negative-QTOFsplash10-0301-9600000000-4d1dec6089a01d4168392021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Octene, 3,7-dimethyl-, (Z)- 10V, Positive-QTOFsplash10-05gu-9000000000-5ba2ef33f906650f2ea72021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Octene, 3,7-dimethyl-, (Z)- 20V, Positive-QTOFsplash10-0awl-9000000000-c68b48d1deedd5c8ac4a2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Octene, 3,7-dimethyl-, (Z)- 40V, Positive-QTOFsplash10-052f-9000000000-6e77c53d2e551f6442852021-09-24Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Female
Normal		 details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Female
Nonalcoholic fatty liver disease		 details
Associated Disorders and Diseases
Disease References
Nonalcoholic fatty liver disease
  1. Raman M, Ahmed I, Gillevet PM, Probert CS, Ratcliffe NM, Smith S, Greenwood R, Sikaroodi M, Lam V, Crotty P, Bailey J, Myers RP, Rioux KP: Fecal microbiome and volatile organic compound metabolome in obese humans with nonalcoholic fatty liver disease. Clin Gastroenterol Hepatol. 2013 Jul;11(7):868-75.e1-3. doi: 10.1016/j.cgh.2013.02.015. Epub 2013 Feb 27. [PubMed:23454028 ]
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID4509750
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5352959
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 ReferencesNot Available