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Showing metabocard for trans-Allo-ocimene (HMDB0302795)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 20:44:19 UTC
Update Date2021-09-23 20:44:19 UTC
HMDB IDHMDB0302795
Secondary Accession NumbersNone
Metabolite Identification
Common Nametrans-Allo-ocimene
DescriptionTrans-allo-ocimene is a member of the class of compounds known as alkatrienes. Alkatrienes are acyclic hydrocarbons that contain exactly three carbon-to-carbon double bonds. Trans-allo-ocimene can be found in common sage, sweet basil, and tarragon, which makes trans-allo-ocimene a potential biomarker for the consumption of these food products.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0302795 (trans-Allo-ocimene)


  Mrv1533007141517462D          

 14 13  0  0  0  0            999 V2000
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    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    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
M  END
Download

3D MOL for HMDB0302795 (trans-Allo-ocimene)

HMDB0302795
     RDKit          3D
trans-Allo-ocimene
 20 19  0  0  0  0  0  0  0  0999 V2000
   -4.2759    0.2377    0.5942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8368    0.6094    0.5329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8755   -0.2068    0.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4708    0.2453    0.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4803   -0.5998   -0.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8580   -0.1592   -0.2187 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8630   -0.9470   -0.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2415   -0.4031   -0.5595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8502    1.1564    0.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4516   -0.5653   -0.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5152   -0.0961    1.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5398    1.6385    0.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1222   -1.2174   -0.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2555    1.2800    0.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2110   -1.6218   -0.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0965    0.8552    0.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6954   -1.9692   -0.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7976   -0.8729    0.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2761    0.6851   -0.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6740   -0.6304   -1.5498 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
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  3 13  1  0
  4 14  1  0
  5 15  1  0
  6 16  1  0
  7 17  1  0
  8 18  1  0
  8 19  1  0
  8 20  1  0
M  END
Download

3D SDF for HMDB0302795 (trans-Allo-ocimene)


  Mrv1533007141517462D          

 14 13  0  0  0  0            999 V2000
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    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    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302795

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H12/c1-3-5-7-8-6-4-2/h3-8H,1-2H3/b5-3+,6-4+,8-7+

> <INCHI_KEY>
CGMDPTNRMYIZTM-NKYSMPERSA-N

> <FORMULA>
C8H12

> <MOLECULAR_WEIGHT>
108.184

> <EXACT_MASS>
108.093900386

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
14.472517850219846

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,4E,6E)-octa-2,4,6-triene

> <ALOGPS_LOGP>
3.77

> <JCHEM_LOGP>
2.9345102526666667

> <ALOGPS_LOGS>
-3.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
41.96000000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.02e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4E,6E)-octa-2,4,6-triene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0302795 (trans-Allo-ocimene)

HMDB0302795
     RDKit          3D
trans-Allo-ocimene
 20 19  0  0  0  0  0  0  0  0999 V2000
   -4.2759    0.2377    0.5942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8368    0.6094    0.5329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8755   -0.2068    0.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4708    0.2453    0.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4803   -0.5998   -0.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8580   -0.1592   -0.2187 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8630   -0.9470   -0.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2415   -0.4031   -0.5595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8502    1.1564    0.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4516   -0.5653   -0.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5152   -0.0961    1.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5398    1.6385    0.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1222   -1.2174   -0.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2555    1.2800    0.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2110   -1.6218   -0.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0965    0.8552    0.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6954   -1.9692   -0.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7976   -0.8729    0.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2761    0.6851   -0.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6740   -0.6304   -1.5498 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
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  3 13  1  0
  4 14  1  0
  5 15  1  0
  6 16  1  0
  7 17  1  0
  8 18  1  0
  8 19  1  0
  8 20  1  0
M  END
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PDB for HMDB0302795 (trans-Allo-ocimene)

HEADER    PROTEIN                                 14-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-JUL-15         0                                  
HETATM    1  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.080  -2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.770  -1.334   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       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  H   UNK     0       4.620   0.000   0.000  0.00  0.00           H+0
HETATM   10  H   UNK     0      -3.080  -0.000   0.000  0.00  0.00           H+0
HETATM   11  H   UNK     0       1.540   2.667   0.000  0.00  0.00           H+0
HETATM   12  H   UNK     0       0.000  -2.667   0.000  0.00  0.00           H+0
HETATM   13  H   UNK     0       2.310  -1.334   0.000  0.00  0.00           H+0
HETATM   14  H   UNK     0      -0.770   1.334   0.000  0.00  0.00           H+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5    9                                                  
CONECT    4    2    6   10                                                  
CONECT    5    3    7   11                                                  
CONECT    6    4    8   12                                                  
CONECT    7    5    8   13                                                  
CONECT    8    6    7   14                                                  
CONECT    9    3                                                            
CONECT   10    4                                                            
CONECT   11    5                                                            
CONECT   12    6                                                            
CONECT   13    7                                                            
CONECT   14    8                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END
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3D PDB for HMDB0302795 (trans-Allo-ocimene)

COMPND    HMDB0302795
HETATM    1  C1  UNL     1      -4.276   0.238   0.594  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.837   0.609   0.533  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.876  -0.207   0.196  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.471   0.245   0.161  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.480  -0.600  -0.184  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.858  -0.159  -0.219  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.863  -0.947  -0.553  1.00  0.00           C  
HETATM    8  C8  UNL     1       4.242  -0.403  -0.559  1.00  0.00           C  
HETATM    9  H1  UNL     1      -4.850   1.156   0.347  1.00  0.00           H  
HETATM   10  H2  UNL     1      -4.452  -0.565  -0.163  1.00  0.00           H  
HETATM   11  H3  UNL     1      -4.515  -0.096   1.618  1.00  0.00           H  
HETATM   12  H4  UNL     1      -2.540   1.638   0.785  1.00  0.00           H  
HETATM   13  H5  UNL     1      -2.122  -1.217  -0.058  1.00  0.00           H  
HETATM   14  H6  UNL     1      -0.255   1.280   0.424  1.00  0.00           H  
HETATM   15  H7  UNL     1       0.211  -1.622  -0.437  1.00  0.00           H  
HETATM   16  H8  UNL     1       2.096   0.855   0.037  1.00  0.00           H  
HETATM   17  H9  UNL     1       2.695  -1.969  -0.819  1.00  0.00           H  
HETATM   18  H10 UNL     1       4.798  -0.873   0.274  1.00  0.00           H  
HETATM   19  H11 UNL     1       4.276   0.685  -0.428  1.00  0.00           H  
HETATM   20  H12 UNL     1       4.674  -0.630  -1.550  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3    3   12
CONECT    3    4   13
CONECT    4    5    5   14
CONECT    5    6   15
CONECT    6    7    7   16
CONECT    7    8   17
CONECT    8   18   19   20
END
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SMILES for HMDB0302795 (trans-Allo-ocimene)

[H]\C(C)=C(\[H])/C(/[H])=C(\[H])/C(/[H])=C(\[H])C
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INCHI for HMDB0302795 (trans-Allo-ocimene)

InChI=1S/C8H12/c1-3-5-7-8-6-4-2/h3-8H,1-2H3/b5-3+,6-4+,8-7+
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC8H12
Average Molecular Weight108.184
Monoisotopic Molecular Weight108.093900386
IUPAC Name(2E,4E,6E)-octa-2,4,6-triene
Traditional Name(2E,4E,6E)-octa-2,4,6-triene
CAS Registry NumberNot Available
SMILES
[H]\C(C)=C(\[H])/C(/[H])=C(\[H])/C(/[H])=C(\[H])C
InChI Identifier
InChI=1S/C8H12/c1-3-5-7-8-6-4-2/h3-8H,1-2H3/b5-3+,6-4+,8-7+
InChI KeyCGMDPTNRMYIZTM-NKYSMPERSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alkatrienes. These are acyclic hydrocarbons that contain exactly three carbon-to-carbon double bonds.
KingdomOrganic compounds
Super ClassHydrocarbons
ClassUnsaturated hydrocarbons
Sub ClassOlefins
Direct ParentAlkatrienes
Alternative Parents
Substituents
  • Alkatriene
  • Unsaturated aliphatic hydrocarbon
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
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
logP3.77ALOGPS
logP2.93ChemAxon
logS-3ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity41.96 m³·mol⁻¹ChemAxon
Polarizability14.47 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]+123.47832859911
AllCCS[M+H-H2O]+118.95632859911
AllCCS[M+Na]+128.91932859911
AllCCS[M+NH4]+127.732859911
AllCCS[M-H]-124.97732859911
AllCCS[M+Na-2H]-128.04232859911
AllCCS[M+HCOO]-131.45432859911
DeepCCS[M+H]+142.55930932474
DeepCCS[M-H]-140.20130932474
DeepCCS[M-2H]-174.37430932474
DeepCCS[M+Na]+150.5430932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-Allo-ocimene 10V, Positive-QTOFsplash10-0a4i-1900000000-0a40361dae74f4b5b3942016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-Allo-ocimene 20V, Positive-QTOFsplash10-0a4i-7900000000-3b839436fef68331f2042016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-Allo-ocimene 40V, Positive-QTOFsplash10-0uxu-9000000000-c0bf0318e216891adb1f2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-Allo-ocimene 10V, Negative-QTOFsplash10-0a4i-0900000000-3ce6286b93d04072c8712016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-Allo-ocimene 20V, Negative-QTOFsplash10-0a4i-1900000000-40b869d69d718f3808112016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-Allo-ocimene 40V, Negative-QTOFsplash10-0a4l-9300000000-c5b6b0921b4cbe54257d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-Allo-ocimene 10V, Positive-QTOFsplash10-057i-9000000000-2e50c4178ecaf89d6f1e2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-Allo-ocimene 20V, Positive-QTOFsplash10-0aor-9000000000-d79be233a1f61b8b061e2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-Allo-ocimene 40V, Positive-QTOFsplash10-00or-9000000000-93168c1577a96fe8ea6b2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-Allo-ocimene 10V, Negative-QTOFsplash10-0a4i-1900000000-9e9262abd28f2fd6620d2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-Allo-ocimene 20V, Negative-QTOFsplash10-0a4i-3900000000-7c593ae9e3a16a5b243e2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-Allo-ocimene 40V, Negative-QTOFsplash10-014i-9000000000-36c5851e568e23dd12452021-10-21Wishart 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 IDFDB006283
KNApSAcK IDNot Available
Chemspider ID4519972
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5368766
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