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Showing metabocard for (Z)-3,7-Dimethyl-1,3,7-octatriene (HMDB0036104)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:10:15 UTC
Update Date2022-03-07 02:54:47 UTC
HMDB IDHMDB0036104
Secondary Accession Numbers
  • HMDB36104
Metabolite Identification
Common Name(Z)-3,7-Dimethyl-1,3,7-octatriene
Description(Z)-3,7-Dimethyl-1,3,7-octatriene belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle. Thus, (Z)-3,7-dimethyl-1,3,7-octatriene is considered to be an isoprenoid. Based on a literature review a small amount of articles have been published on (Z)-3,7-Dimethyl-1,3,7-octatriene.
Structure
Data?1563862821
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0036104 ((Z)-3,7-Dimethyl-1,3,7-octatriene)


  Mrv0541 10261202452D          

 10  9  0  0  0  0            999 V2000
   -5.4804    3.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7659    3.7714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0514    3.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3369    3.7714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6225    3.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9080    3.7714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1935    3.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7659    4.5964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9080    4.5964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1935    5.0089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
M  END
Download

3D MOL for HMDB0036104 ((Z)-3,7-Dimethyl-1,3,7-octatriene)

HMDB0036104
     RDKit          3D
(Z)-3,7-Dimethyl-1,3,7-octatriene
 26 25  0  0  0  0  0  0  0  0999 V2000
   -2.0287    2.0891   -1.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0976    0.9177   -0.5746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1737   -0.3751   -0.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2682   -1.3892   -0.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1399   -0.8276    0.6773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0003    0.0764    0.9210 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2205   -0.6608    0.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4753    0.1077    0.5162 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5583    1.3096    1.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7068   -0.5670    0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1201    2.6987   -0.7789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7175    2.6594   -1.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3473    0.7613   -1.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8678   -1.4943    0.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8015   -2.3498   -0.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9610   -1.1280   -1.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1466   -1.8277    1.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1687    0.2696    2.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0273    1.0261    0.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3828   -1.6191    0.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0705   -0.8770   -0.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6246    1.7518    1.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5030    1.8044    1.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5325   -1.0406   -0.9957 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8825   -1.4147    0.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5718    0.0992    0.0057 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  1  0
  7  8  1  0
  8  9  2  3
  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
  6 19  1  0
  7 20  1  0
  7 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 HMDB0036104 ((Z)-3,7-Dimethyl-1,3,7-octatriene)


  Mrv0541 10261202452D          

 10  9  0  0  0  0            999 V2000
   -5.4804    3.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7659    3.7714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0514    3.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3369    3.7714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6225    3.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9080    3.7714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1935    3.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7659    4.5964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9080    4.5964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1935    5.0089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036104

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,8H,1-2,6-7H2,3-4H3/b10-8-

> <INCHI_KEY>
XJPBRODHZKDRCB-NTMALXAHSA-N

> <FORMULA>
C10H16

> <MOLECULAR_WEIGHT>
136.234

> <EXACT_MASS>
136.125200512

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
17.75861579091656

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3Z)-3,7-dimethylocta-1,3,7-triene

> <ALOGPS_LOGP>
4.25

> <JCHEM_LOGP>
3.537100136666666

> <ALOGPS_LOGS>
-3.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
48.37899999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.71e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(Z)-α-ocimene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0036104 ((Z)-3,7-Dimethyl-1,3,7-octatriene)

HMDB0036104
     RDKit          3D
(Z)-3,7-Dimethyl-1,3,7-octatriene
 26 25  0  0  0  0  0  0  0  0999 V2000
   -2.0287    2.0891   -1.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0976    0.9177   -0.5746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1737   -0.3751   -0.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2682   -1.3892   -0.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1399   -0.8276    0.6773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0003    0.0764    0.9210 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2205   -0.6608    0.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4753    0.1077    0.5162 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5583    1.3096    1.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7068   -0.5670    0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1201    2.6987   -0.7789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7175    2.6594   -1.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3473    0.7613   -1.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8678   -1.4943    0.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8015   -2.3498   -0.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9610   -1.1280   -1.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1466   -1.8277    1.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1687    0.2696    2.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0273    1.0261    0.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3828   -1.6191    0.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0705   -0.8770   -0.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6246    1.7518    1.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5030    1.8044    1.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5325   -1.0406   -0.9957 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8825   -1.4147    0.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5718    0.0992    0.0057 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  1  0
  7  8  1  0
  8  9  2  3
  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
  6 19  1  0
  7 20  1  0
  7 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 HMDB0036104 ((Z)-3,7-Dimethyl-1,3,7-octatriene)

HEADER    PROTEIN                                 26-OCT-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-OCT-12         0                                  
HETATM    1  C   UNK     0     -10.230   6.270   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.896   7.040   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.563   6.270   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.229   7.040   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.895   6.270   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.562   7.040   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.228   6.270   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -8.896   8.580   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.562   8.580   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.228   9.350   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    9                                                  
CONECT    7    6                                                            
CONECT    8    2                                                            
CONECT    9    6   10                                                       
CONECT   10    9                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END
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3D PDB for HMDB0036104 ((Z)-3,7-Dimethyl-1,3,7-octatriene)

COMPND    HMDB0036104
HETATM    1  C1  UNL     1      -2.029   2.089  -1.026  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.098   0.918  -0.575  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.174  -0.375  -0.077  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.268  -1.389  -0.256  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.140  -0.828   0.677  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.000   0.076   0.921  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.221  -0.661   0.362  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.475   0.108   0.516  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.558   1.310   1.067  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.707  -0.567   0.005  1.00  0.00           C  
HETATM   11  H1  UNL     1      -1.120   2.699  -0.779  1.00  0.00           H  
HETATM   12  H2  UNL     1      -2.718   2.659  -1.641  1.00  0.00           H  
HETATM   13  H3  UNL     1      -3.347   0.761  -1.197  1.00  0.00           H  
HETATM   14  H4  UNL     1      -3.868  -1.494   0.662  1.00  0.00           H  
HETATM   15  H5  UNL     1      -2.802  -2.350  -0.511  1.00  0.00           H  
HETATM   16  H6  UNL     1      -3.961  -1.128  -1.064  1.00  0.00           H  
HETATM   17  H7  UNL     1      -1.147  -1.828   1.092  1.00  0.00           H  
HETATM   18  H8  UNL     1       0.169   0.270   2.012  1.00  0.00           H  
HETATM   19  H9  UNL     1      -0.027   1.026   0.409  1.00  0.00           H  
HETATM   20  H10 UNL     1       1.383  -1.619   0.906  1.00  0.00           H  
HETATM   21  H11 UNL     1       1.070  -0.877  -0.717  1.00  0.00           H  
HETATM   22  H12 UNL     1       1.625   1.752   1.428  1.00  0.00           H  
HETATM   23  H13 UNL     1       3.503   1.804   1.145  1.00  0.00           H  
HETATM   24  H14 UNL     1       3.532  -1.041  -0.996  1.00  0.00           H  
HETATM   25  H15 UNL     1       3.883  -1.415   0.732  1.00  0.00           H  
HETATM   26  H16 UNL     1       4.572   0.099   0.006  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   18   19
CONECT    7    8   20   21
CONECT    8    9    9   10
CONECT    9   22   23
CONECT   10   24   25   26
END
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SMILES for HMDB0036104 ((Z)-3,7-Dimethyl-1,3,7-octatriene)

CC(=C)CC\C=C(\C)C=C
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INCHI for HMDB0036104 ((Z)-3,7-Dimethyl-1,3,7-octatriene)

InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,8H,1-2,6-7H2,3-4H3/b10-8-
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(Z)-a-OcimeneGenerator
(Z)-Α-ocimeneGenerator
Chemical FormulaC10H16
Average Molecular Weight136.234
Monoisotopic Molecular Weight136.125200512
IUPAC Name(3Z)-3,7-dimethylocta-1,3,7-triene
Traditional Name(Z)-α-ocimene
CAS Registry Number6874-44-8
SMILES
CC(=C)CC\C=C(\C)C=C
InChI Identifier
InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,8H,1-2,6-7H2,3-4H3/b10-8-
InChI KeyXJPBRODHZKDRCB-NTMALXAHSA-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 Descriptors
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 Solubility6.92 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.077 g/LALOGPS
logP4.25ALOGPS
logP3.54ChemAxon
logS-3.2ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity48.38 m³·mol⁻¹ChemAxon
Polarizability17.76 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]+134.66131661259
DarkChem[M-H]-130.91331661259
DeepCCS[M+H]+134.70930932474
DeepCCS[M-H]-131.57230932474
DeepCCS[M-2H]-168.58230932474
DeepCCS[M+Na]+143.95930932474
AllCCS[M+H]+131.432859911
AllCCS[M+H-H2O]+127.232859911
AllCCS[M+NH4]+135.332859911
AllCCS[M+Na]+136.532859911
AllCCS[M-H]-129.232859911
AllCCS[M+Na-2H]-131.432859911
AllCCS[M+HCOO]-133.932859911

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. 6.79 minutes32390414
Predicted by Siyang on May 30, 202218.8957 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.85 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid39.5 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2360.6 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid681.3 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid265.8 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid480.9 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid276.4 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid661.2 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 Acid834.3 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)168.3 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1575.9 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid575.1 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1395.9 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid566.0 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid468.8 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate505.0 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA592.5 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water19.0 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(Z)-3,7-Dimethyl-1,3,7-octatrieneCC(=C)CC\C=C(\C)C=C1255.5Standard polar33892256
(Z)-3,7-Dimethyl-1,3,7-octatrieneCC(=C)CC\C=C(\C)C=C1019.8Standard non polar33892256
(Z)-3,7-Dimethyl-1,3,7-octatrieneCC(=C)CC\C=C(\C)C=C1023.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (Z)-3,7-Dimethyl-1,3,7-octatriene GC-MS (Non-derivatized) - 70eV, Positivesplash10-0563-9100000000-78d822cc7ea3d4d888d72017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (Z)-3,7-Dimethyl-1,3,7-octatriene 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 - (Z)-3,7-Dimethyl-1,3,7-octatriene 10V, Positive-QTOFsplash10-000i-3900000000-31590d3ec064e0778a012016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-3,7-Dimethyl-1,3,7-octatriene 20V, Positive-QTOFsplash10-0f80-9500000000-660ddb94116418a5503b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-3,7-Dimethyl-1,3,7-octatriene 40V, Positive-QTOFsplash10-0udi-9000000000-3016f9b00b690ffa9f0d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-3,7-Dimethyl-1,3,7-octatriene 10V, Negative-QTOFsplash10-000i-0900000000-db6aff387eb9210331b62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-3,7-Dimethyl-1,3,7-octatriene 20V, Negative-QTOFsplash10-000i-0900000000-f81495e7c8ee457355da2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-3,7-Dimethyl-1,3,7-octatriene 40V, Negative-QTOFsplash10-014i-9600000000-6690f6e3e648935564212016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-3,7-Dimethyl-1,3,7-octatriene 10V, Positive-QTOFsplash10-001i-9000000000-c1ff139fc981dbd843c32021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-3,7-Dimethyl-1,3,7-octatriene 20V, Positive-QTOFsplash10-0a6r-9000000000-ac7432df8e1bd109488b2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-3,7-Dimethyl-1,3,7-octatriene 40V, Positive-QTOFsplash10-0fvi-9000000000-fb8eac8b85c0cdd957e92021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-3,7-Dimethyl-1,3,7-octatriene 10V, Negative-QTOFsplash10-000i-1900000000-83e72aa15e384587ebd82021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-3,7-Dimethyl-1,3,7-octatriene 20V, Negative-QTOFsplash10-000i-1900000000-0e38148b2a96ff463c562021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-3,7-Dimethyl-1,3,7-octatriene 40V, Negative-QTOFsplash10-014i-9000000000-fb502e2aab4a526aa1052021-09-24Wishart 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 IDFDB014947
KNApSAcK IDC00010307
Chemspider ID4576133
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5320249
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1595881
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.