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Showing metabocard for cis-Ocimene (HMDB0030088)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:34:41 UTC
Update Date2022-03-07 02:52:25 UTC
HMDB IDHMDB0030088
Secondary Accession Numbers
  • HMDB30088
Metabolite Identification
Common Namecis-Ocimene
Descriptioncis-Ocimene is found in allspice. Ocimene refers to several isomeric hydrocarbons. The ocimenes are monoterpenes found within a variety of plants and fruits. alpha-Ocimene and the two beta-ocimenes differ in the position of the isolated double bond: it is terminal in the alpha isomer. alpha-Ocimene is 3,7-dimethyl-1,3,7-octatriene. beta-Ocimene is 3,7-dimethyl-1,3,6-octatriene. beta-Ocimene exists in two stereoisomeric forms, cis and trans, with respect to the central double bond. The ocimenes are often found naturally as mixtures of the various forms. The mixture (as well as the pure compounds) is an oil with a pleasant odor. It is used in perfumery. (Wikipedia
Structure
Data?1563861935
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0030088 (cis-Ocimene)


  Mrv1652303202019002D          

 10  9  0  0  0  0            999 V2000
    1.3753   -3.8166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0898   -3.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8043   -3.8166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0898   -2.5791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3753   -4.6416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0898   -5.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0898   -5.8791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8043   -6.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3753   -6.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8043   -4.6416    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
  2  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  3 10  2  0  0  0  0
M  END
Download

3D MOL for HMDB0030088 (cis-Ocimene)

HMDB0030088
     RDKit          3D
cis-Ocimene
 26 25  0  0  0  0  0  0  0  0999 V2000
   -3.9431   -0.0112    0.7961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6341   -0.2174    0.5792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0061    0.1107   -0.6703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8180    0.7141   -1.8078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7340   -0.0691   -0.9387 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1869   -0.6490    0.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2571    0.3432    0.3928 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5272    0.0354    0.1769 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5849    1.0606    0.5146 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9496   -1.2707   -0.3809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4193   -0.2564    1.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5092    0.4194   -0.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0885   -0.6365    1.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3038    0.5547   -2.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7582    0.0957   -1.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0174    1.7585   -1.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3312    0.2145   -1.9357 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7129   -1.5414   -0.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2854   -1.0444    0.9539 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9599    1.2942    0.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3557    1.5396    1.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5783    1.7753   -0.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5801    0.5878    0.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0541   -1.3094   -0.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5554   -2.1056    0.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5461   -1.3924   -1.4065 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  2  3
  8  9  1  0
  8 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  4 14  1  0
  4 15  1  0
  4 16  1  0
  5 17  1  0
  6 18  1  0
  6 19  1  0
  7 20  1  0
  9 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 HMDB0030088 (cis-Ocimene)


  Mrv1652303202019002D          

 10  9  0  0  0  0            999 V2000
    1.3753   -3.8166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0898   -3.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8043   -3.8166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0898   -2.5791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3753   -4.6416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0898   -5.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0898   -5.8791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8043   -6.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3753   -6.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8043   -4.6416    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
  2  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  3 10  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030088

> <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/h5,7-8H,1,6H2,2-4H3/b10-8-

> <INCHI_KEY>
IHPKGUQCSIINRJ-NTMALXAHSA-N

> <FORMULA>
C10H16

> <MOLECULAR_WEIGHT>
136.234

> <EXACT_MASS>
136.125200512

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
17.18387789242175

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3Z)-3,7-dimethylocta-1,3,6-triene

> <ALOGPS_LOGP>
4.30

> <JCHEM_LOGP>
3.479166466333333

> <ALOGPS_LOGS>
-2.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
49.451499999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.67e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(Z)-β-ocimene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0030088 (cis-Ocimene)

HMDB0030088
     RDKit          3D
cis-Ocimene
 26 25  0  0  0  0  0  0  0  0999 V2000
   -3.9431   -0.0112    0.7961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6341   -0.2174    0.5792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0061    0.1107   -0.6703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8180    0.7141   -1.8078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7340   -0.0691   -0.9387 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1869   -0.6490    0.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2571    0.3432    0.3928 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5272    0.0354    0.1769 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5849    1.0606    0.5146 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9496   -1.2707   -0.3809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4193   -0.2564    1.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5092    0.4194   -0.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0885   -0.6365    1.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3038    0.5547   -2.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7582    0.0957   -1.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0174    1.7585   -1.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3312    0.2145   -1.9357 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7129   -1.5414   -0.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2854   -1.0444    0.9539 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9599    1.2942    0.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3557    1.5396    1.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5783    1.7753   -0.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5801    0.5878    0.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0541   -1.3094   -0.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5554   -2.1056    0.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5461   -1.3924   -1.4065 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  2  3
  8  9  1  0
  8 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  4 14  1  0
  4 15  1  0
  4 16  1  0
  5 17  1  0
  6 18  1  0
  6 19  1  0
  7 20  1  0
  9 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 HMDB0030088 (cis-Ocimene)

HEADER    PROTEIN                                 20-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-MAR-20         0                                  
HETATM    1  C   UNK     0       2.567  -7.124   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.901  -6.354   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.235  -7.124   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.901  -4.814   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.567  -8.664   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.901  -9.434   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.901 -10.974   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.235 -11.744   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.567 -11.744   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.235  -8.664   0.000  0.00  0.00           C+0
CONECT    1    2    5                                                       
CONECT    2    1    3    4                                                  
CONECT    3    2   10                                                       
CONECT    4    2                                                            
CONECT    5    1    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    3                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END
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3D PDB for HMDB0030088 (cis-Ocimene)

COMPND    HMDB0030088
HETATM    1  C1  UNL     1      -3.943  -0.011   0.796  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.634  -0.217   0.579  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.006   0.111  -0.670  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.818   0.714  -1.808  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.734  -0.069  -0.939  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.187  -0.649   0.069  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.257   0.343   0.393  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.527   0.035   0.177  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.585   1.061   0.515  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.950  -1.271  -0.381  1.00  0.00           C  
HETATM   11  H1  UNL     1      -4.419  -0.256   1.734  1.00  0.00           H  
HETATM   12  H2  UNL     1      -4.509   0.419  -0.025  1.00  0.00           H  
HETATM   13  H3  UNL     1      -2.089  -0.637   1.389  1.00  0.00           H  
HETATM   14  H4  UNL     1      -2.304   0.555  -2.777  1.00  0.00           H  
HETATM   15  H5  UNL     1      -3.758   0.096  -1.889  1.00  0.00           H  
HETATM   16  H6  UNL     1      -3.017   1.758  -1.566  1.00  0.00           H  
HETATM   17  H7  UNL     1      -0.331   0.215  -1.936  1.00  0.00           H  
HETATM   18  H8  UNL     1       0.713  -1.541  -0.414  1.00  0.00           H  
HETATM   19  H9  UNL     1      -0.285  -1.044   0.954  1.00  0.00           H  
HETATM   20  H10 UNL     1       0.960   1.294   0.798  1.00  0.00           H  
HETATM   21  H11 UNL     1       3.356   1.540   1.490  1.00  0.00           H  
HETATM   22  H12 UNL     1       3.578   1.775  -0.333  1.00  0.00           H  
HETATM   23  H13 UNL     1       4.580   0.588   0.541  1.00  0.00           H  
HETATM   24  H14 UNL     1       4.054  -1.309  -0.420  1.00  0.00           H  
HETATM   25  H15 UNL     1       2.555  -2.106   0.253  1.00  0.00           H  
HETATM   26  H16 UNL     1       2.546  -1.392  -1.406  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    8   20
CONECT    8    9   10
CONECT    9   21   22   23
CONECT   10   24   25   26
END
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SMILES for HMDB0030088 (cis-Ocimene)

CC(C)=CC\C=C(\C)C=C
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INCHI for HMDB0030088 (cis-Ocimene)

InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,7-8H,1,6H2,2-4H3/b10-8-
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View in JSmolView Stereo Labels
Synonyms
ValueSource
beta-cis-OcimeneChEBI
cis-3,7-Dimethyl-1,3,6-octatrieneChEBI
b-cis-OcimeneGenerator
Β-cis-ocimeneGenerator
cis-&beta;-ocimeneMetaCyc, HMDB
(3Z)-3,7-Dimethyl-1,3,6-octatrieneHMDB
(Z)-3,7-Dimethyl-1,3,6-octatrieneHMDB
(Z)-3,7-Dimethylocta-1,3,6,-trieneHMDB
(Z)-beta-OcimeneHMDB
3,7-Dimethyl-(3Z)-1,3,6-octatrieneHMDB
3,7-Dimethyl-(Z)-1,3,6-octatrieneHMDB
beta -(Z)-OcimeneHMDB
beta -cis-OcimeneHMDB
cis-beta -OcimeneHMDB
cis-beta-OcimeneHMDB
Z-beta -OcimeneHMDB
Z-OcimeneHMDB
(Z)-b-OcimeneGenerator
(Z)-Β-ocimeneGenerator
cis-b-OcimeneGenerator
cis-Β-ocimeneGenerator
Chemical FormulaC10H16
Average Molecular Weight136.234
Monoisotopic Molecular Weight136.125200512
IUPAC Name(3Z)-3,7-dimethylocta-1,3,6-triene
Traditional Name(Z)-β-ocimene
CAS Registry Number3338-55-4
SMILES
CC(C)=CC\C=C(\C)C=C
InChI Identifier
InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,7-8H,1,6H2,2-4H3/b10-8-
InChI KeyIHPKGUQCSIINRJ-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 effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Industrial applicationBiological role
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point177.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility2.01 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP4.700 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.17 g/LALOGPS
logP4.3ALOGPS
logP3.48ChemAxon
logS-2.9ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity49.45 m³·mol⁻¹ChemAxon
Polarizability17.18 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]+135.65631661259
DarkChem[M-H]-131.39131661259
DeepCCS[M+H]+133.98930932474
DeepCCS[M-H]-130.59130932474
DeepCCS[M-2H]-167.80130932474
DeepCCS[M+Na]+143.19730932474
AllCCS[M+H]+130.332859911
AllCCS[M+H-H2O]+126.032859911
AllCCS[M+NH4]+134.232859911
AllCCS[M+Na]+135.432859911
AllCCS[M-H]-128.832859911
AllCCS[M+Na-2H]-131.032859911
AllCCS[M+HCOO]-133.432859911

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. Predicted by Afia on May 17, 2022.6.89 minutes32390414
Predicted by Siyang on May 30, 202218.111 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.8 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid36.7 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2435.9 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid642.2 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid249.7 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid450.2 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid146.1 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid599.9 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 Acid698.1 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)93.2 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1475.0 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid583.4 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1139.7 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid550.4 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid473.7 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate444.4 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA559.5 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water18.3 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
cis-OcimeneCC(C)=CC\C=C(\C)C=C1272.5Standard polar33892256
cis-OcimeneCC(C)=CC\C=C(\C)C=C1018.9Standard non polar33892256
cis-OcimeneCC(C)=CC\C=C(\C)C=C1029.1Semi standard non polar33892256
Spectra
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen Locations
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB001462
KNApSAcK IDC00000843
Chemspider ID4478390
KEGG Compound IDNot Available
BioCyc IDCPD-4903
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5320250
PDB IDNot Available
ChEBI ID87574
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1010541
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. (). Afendi FM, Okada T, Yamazaki M, Hirai-Morita A, Nakamura Y, Nakamura K, Ikeda S, Takahashi H, Altaf-Ul-Amin M, Darusman LK, Saito K, Kanaya S. (2012) KNApSAcK family databases: integrated metabolite-plant species databases for multifaceted plant research. Plant Cell Physiol. 2012 Feb;53(2):e1.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.