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Showing metabocard for alpha-Ocimene (HMDB0303851)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 05:07:56 UTC
Update Date2021-09-24 05:07:56 UTC
HMDB IDHMDB0303851
Secondary Accession NumbersNone
Metabolite Identification
Common Namealpha-Ocimene
Description3,7-Dimethylocta-1,3,7-triene belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle. Based on a literature review very few articles have been published on 3,7-Dimethylocta-1,3,7-triene.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303851 (alpha-Ocimene)


  Mrv0541 10261202462D          

 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
   -0.4791    3.7714    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  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  3  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  9  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
Download

3D MOL for HMDB0303851 (alpha-Ocimene)

HMDB0303851
     RDKit          3D
alpha-Ocimene
 26 25  0  0  0  0  0  0  0  0999 V2000
   -3.4737   -1.5459    0.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2431   -1.0786    0.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0442    0.3443    0.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1913    1.2305   -0.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8723    0.8762    0.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3924    0.1689    0.7439 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3587    0.5117   -0.3743 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6786   -0.1441   -0.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9670   -0.9216    0.8442 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7134    0.1196   -1.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6305   -2.6062    0.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3176   -0.9237   -0.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4705   -1.8074    0.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5987    0.8942   -1.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9030    2.2957   -0.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0387    1.0608    0.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7711    1.9816    0.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8198    0.5402    1.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2306   -0.8960    0.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9287    0.0961   -1.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4352    1.6045   -0.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2266   -1.1152    1.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9370   -1.3635    0.9297 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0039    1.2021   -1.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2440   -0.0175   -2.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6188   -0.5065   -1.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  2  3
  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 HMDB0303851 (alpha-Ocimene)


  Mrv0541 10261202462D          

 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
   -0.4791    3.7714    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  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  3  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  9  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303851

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=C)CCC=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

> <INCHI_KEY>
XJPBRODHZKDRCB-UHFFFAOYSA-N

> <FORMULA>
C10H16

> <MOLECULAR_WEIGHT>
136.234

> <EXACT_MASS>
136.125200512

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
17.813412528526975

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
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>
3,7-dimethylocta-1,3,7-triene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0303851 (alpha-Ocimene)

HMDB0303851
     RDKit          3D
alpha-Ocimene
 26 25  0  0  0  0  0  0  0  0999 V2000
   -3.4737   -1.5459    0.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2431   -1.0786    0.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0442    0.3443    0.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1913    1.2305   -0.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8723    0.8762    0.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3924    0.1689    0.7439 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3587    0.5117   -0.3743 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6786   -0.1441   -0.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9670   -0.9216    0.8442 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7134    0.1196   -1.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6305   -2.6062    0.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3176   -0.9237   -0.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4705   -1.8074    0.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5987    0.8942   -1.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9030    2.2957   -0.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0387    1.0608    0.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7711    1.9816    0.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8198    0.5402    1.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2306   -0.8960    0.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9287    0.0961   -1.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4352    1.6045   -0.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2266   -1.1152    1.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9370   -1.3635    0.9297 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0039    1.2021   -1.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2440   -0.0175   -2.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6188   -0.5065   -1.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  2  3
  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

PDB for HMDB0303851 (alpha-Ocimene)

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      -0.894   7.040   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -8.896   8.580   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.562   8.580   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    9                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   10                                                  
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    2                                                            
CONECT   10    6                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END
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3D PDB for HMDB0303851 (alpha-Ocimene)

COMPND    HMDB0303851
HETATM    1  C1  UNL     1      -3.474  -1.546   0.087  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.243  -1.079   0.303  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.044   0.344   0.233  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.191   1.230  -0.070  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.872   0.876   0.431  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.392   0.169   0.744  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.359   0.512  -0.374  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.679  -0.144  -0.174  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.967  -0.922   0.844  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.713   0.120  -1.213  1.00  0.00           C  
HETATM   11  H1  UNL     1      -3.630  -2.606   0.138  1.00  0.00           H  
HETATM   12  H2  UNL     1      -4.318  -0.924  -0.133  1.00  0.00           H  
HETATM   13  H3  UNL     1      -1.471  -1.807   0.517  1.00  0.00           H  
HETATM   14  H4  UNL     1      -3.599   0.894  -1.056  1.00  0.00           H  
HETATM   15  H5  UNL     1      -2.903   2.296  -0.119  1.00  0.00           H  
HETATM   16  H6  UNL     1      -4.039   1.061   0.655  1.00  0.00           H  
HETATM   17  H7  UNL     1      -0.771   1.982   0.366  1.00  0.00           H  
HETATM   18  H8  UNL     1       0.820   0.540   1.704  1.00  0.00           H  
HETATM   19  H9  UNL     1       0.231  -0.896   0.763  1.00  0.00           H  
HETATM   20  H10 UNL     1       0.929   0.096  -1.311  1.00  0.00           H  
HETATM   21  H11 UNL     1       1.435   1.604  -0.516  1.00  0.00           H  
HETATM   22  H12 UNL     1       2.227  -1.115   1.595  1.00  0.00           H  
HETATM   23  H13 UNL     1       3.937  -1.364   0.930  1.00  0.00           H  
HETATM   24  H14 UNL     1       4.004   1.202  -1.094  1.00  0.00           H  
HETATM   25  H15 UNL     1       3.244  -0.017  -2.193  1.00  0.00           H  
HETATM   26  H16 UNL     1       4.619  -0.507  -1.057  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 HMDB0303851 (alpha-Ocimene)

CC(=C)CCC=C(C)C=C
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INCHI for HMDB0303851 (alpha-Ocimene)

InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,8H,1-2,6-7H2,3-4H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
a-OcimeneGenerator
Α-ocimeneGenerator
Chemical FormulaC10H16
Average Molecular Weight136.234
Monoisotopic Molecular Weight136.125200512
IUPAC Name3,7-dimethylocta-1,3,7-triene
Traditional Name3,7-dimethylocta-1,3,7-triene
CAS Registry NumberNot Available
SMILES
CC(=C)CCC=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
InChI KeyXJPBRODHZKDRCB-UHFFFAOYSA-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 DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
DispositionNot Available
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
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
Polarizability17.81 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
AllCCS[M+H]+131.39532859911
AllCCS[M+H-H2O]+127.15832859911
AllCCS[M+Na]+136.48532859911
AllCCS[M+NH4]+135.34632859911
AllCCS[M-H]-129.23632859911
AllCCS[M+Na-2H]-131.42132859911
AllCCS[M+HCOO]-133.88432859911
DeepCCS[M+H]+133.6630932474
DeepCCS[M-H]-130.45730932474
DeepCCS[M-2H]-167.36330932474
DeepCCS[M+Na]+142.68530932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Ocimene 10V, Positive-QTOFsplash10-000i-2900000000-520529d0ebb5d19154392019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Ocimene 20V, Positive-QTOFsplash10-0fs9-9300000000-74731028cc7ba0b853962019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Ocimene 40V, Positive-QTOFsplash10-1000-9000000000-b0fdc907a328cafc617a2019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Ocimene 10V, Negative-QTOFsplash10-000i-0900000000-bc7edcabb574fa4da38f2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Ocimene 20V, Negative-QTOFsplash10-000i-0900000000-0ed87c1e48f0e11d04422019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Ocimene 40V, Negative-QTOFsplash10-014i-9800000000-fcc98a03f085a1148b9e2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Ocimene 10V, Positive-QTOFsplash10-001i-9000000000-c1ff139fc981dbd843c32021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Ocimene 20V, Positive-QTOFsplash10-0a6r-9000000000-ac7432df8e1bd109488b2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Ocimene 40V, Positive-QTOFsplash10-0fvi-9000000000-fb8eac8b85c0cdd957e92021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Ocimene 10V, Negative-QTOFsplash10-000i-1900000000-83e72aa15e384587ebd82021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Ocimene 20V, Negative-QTOFsplash10-000i-1900000000-0e38148b2a96ff463c562021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Ocimene 40V, Negative-QTOFsplash10-014i-9000000000-fb502e2aab4a526aa1052021-10-21Wishart 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 IDFDB029667
KNApSAcK IDNot Available
Chemspider ID23253874
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound101720
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