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Showing metabocard for Pinene (HMDB0302508)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 18:18:33 UTC
Update Date2021-09-23 18:18:33 UTC
HMDB IDHMDB0302508
Secondary Accession NumbersNone
Metabolite Identification
Common NamePinene
DescriptionPinene (is a bicyclic monoterpene chemical compound. There are two structural isomers of pinene found in nature: alpha-pinene and beta-pinene. As the name suggests, both forms are important constituents of pine resin; they are also found in the resins of many other conifers, as well as in non-coniferous plants. Both isomers are used by many insects in their chemical communication system.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0302508 (Pinene)

Pinene-alpha
  Mrv1572001071617092D          
  Marvin  05220811432D          
 10 11  0  0  1  0            999 V2000
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -1.1270    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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  4  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  3  1  0  0  0  0
  7  5  1  0  0  0  0
  1  6  1  0  0  0  0
  6  5  2  0  0  0  0
  3 10  1  0  0  0  0
  2 10  1  0  0  0  0
M  END
Download

3D MOL for HMDB0302508 (Pinene)

HMDB0302508
     RDKit          3D
Pinene
 26 27  0  0  0  0  0  0  0  0999 V2000
    2.7010    0.1488   -0.8893 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4612    0.0762   -0.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3259    0.7353    1.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0627    0.6626    1.8021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8371   -0.3582    1.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0713   -1.5853    0.6626 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3069   -0.7379   -0.5675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0060   -0.0235   -0.3388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1295   -0.7506   -1.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0364    1.4308   -0.6289 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8289   -0.7120   -1.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6242    0.1701   -0.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7510    1.0791   -1.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1228    1.3444    1.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3467    0.2675    2.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4796    1.6075    1.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7696   -0.5687    1.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8197   -1.8384    1.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7443   -2.4140    0.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4145   -1.2957   -1.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2482   -0.3174   -2.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9910   -1.8400   -1.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0956   -0.5506   -0.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6744    1.9190    0.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0781    1.9475   -0.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6046    1.6036   -1.5768 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  7  2  1  0
  8  5  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  3 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 HMDB0302508 (Pinene)

Pinene-alpha
  Mrv1572001071617092D          
  Marvin  05220811432D          
 10 11  0  0  1  0            999 V2000
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -1.1270    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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  4  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  3  1  0  0  0  0
  7  5  1  0  0  0  0
  1  6  1  0  0  0  0
  6  5  2  0  0  0  0
  3 10  1  0  0  0  0
  2 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302508

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CCC2CC1C2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h4,8-9H,5-6H2,1-3H3

> <INCHI_KEY>
GRWFGVWFFZKLTI-UHFFFAOYSA-N

> <FORMULA>
C10H16

> <MOLECULAR_WEIGHT>
136.238

> <EXACT_MASS>
136.125200515

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
17.21820124520764

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,6,6-trimethylbicyclo[3.1.1]hept-2-ene

> <ALOGPS_LOGP>
3.66

> <JCHEM_LOGP>
2.801661446333333

> <ALOGPS_LOGS>
-2.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
44.7223

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.58e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
α pinene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0302508 (Pinene)

HMDB0302508
     RDKit          3D
Pinene
 26 27  0  0  0  0  0  0  0  0999 V2000
    2.7010    0.1488   -0.8893 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4612    0.0762   -0.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3259    0.7353    1.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0627    0.6626    1.8021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8371   -0.3582    1.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0713   -1.5853    0.6626 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3069   -0.7379   -0.5675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0060   -0.0235   -0.3388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1295   -0.7506   -1.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0364    1.4308   -0.6289 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8289   -0.7120   -1.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6242    0.1701   -0.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7510    1.0791   -1.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1228    1.3444    1.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3467    0.2675    2.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4796    1.6075    1.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7696   -0.5687    1.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8197   -1.8384    1.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7443   -2.4140    0.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4145   -1.2957   -1.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2482   -0.3174   -2.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9910   -1.8400   -1.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0956   -0.5506   -0.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6744    1.9190    0.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0781    1.9475   -0.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6046    1.6036   -1.5768 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  7  2  1  0
  8  5  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  3 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 HMDB0302508 (Pinene)

HEADER    PROTEIN                                 07-JAN-16   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Pinene-alpha                                      
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-JAN-16         0                                  
HETATM    1  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334   0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.104  -2.104   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.874  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    4   10                                                  
CONECT    3    4    5   10                                                  
CONECT    4    3    2    8    9                                             
CONECT    5    3    7    6                                                  
CONECT    6    1    5                                                       
CONECT    7    5                                                            
CONECT    8    4                                                            
CONECT    9    4                                                            
CONECT   10    3    2                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   22    0
END
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3D PDB for HMDB0302508 (Pinene)

COMPND    HMDB0302508
HETATM    1  C1  UNL     1       2.701   0.149  -0.889  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.461   0.076  -0.116  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.326   0.735   1.015  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.063   0.663   1.802  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.837  -0.358   1.138  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.071  -1.585   0.663  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.307  -0.738  -0.567  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.006  -0.024  -0.339  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.129  -0.751  -1.012  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.036   1.431  -0.629  1.00  0.00           C  
HETATM   11  H1  UNL     1       2.829  -0.712  -1.597  1.00  0.00           H  
HETATM   12  H2  UNL     1       3.624   0.170  -0.282  1.00  0.00           H  
HETATM   13  H3  UNL     1       2.751   1.079  -1.527  1.00  0.00           H  
HETATM   14  H4  UNL     1       2.123   1.344   1.402  1.00  0.00           H  
HETATM   15  H5  UNL     1       0.347   0.267   2.806  1.00  0.00           H  
HETATM   16  H6  UNL     1      -0.480   1.608   1.832  1.00  0.00           H  
HETATM   17  H7  UNL     1      -1.770  -0.569   1.680  1.00  0.00           H  
HETATM   18  H8  UNL     1       0.820  -1.838   1.279  1.00  0.00           H  
HETATM   19  H9  UNL     1      -0.744  -2.414   0.438  1.00  0.00           H  
HETATM   20  H10 UNL     1       0.415  -1.296  -1.493  1.00  0.00           H  
HETATM   21  H11 UNL     1      -2.248  -0.317  -2.025  1.00  0.00           H  
HETATM   22  H12 UNL     1      -1.991  -1.840  -1.073  1.00  0.00           H  
HETATM   23  H13 UNL     1      -3.096  -0.551  -0.485  1.00  0.00           H  
HETATM   24  H14 UNL     1      -1.674   1.919   0.166  1.00  0.00           H  
HETATM   25  H15 UNL     1      -0.078   1.948  -0.608  1.00  0.00           H  
HETATM   26  H16 UNL     1      -1.605   1.604  -1.577  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3    3    7
CONECT    3    4   14
CONECT    4    5   15   16
CONECT    5    6    8   17
CONECT    6    7   18   19
CONECT    7    8   20
CONECT    8    9   10
CONECT    9   21   22   23
CONECT   10   24   25   26
END
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SMILES for HMDB0302508 (Pinene)

CC1=CCC2CC1C2(C)C
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INCHI for HMDB0302508 (Pinene)

InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h4,8-9H,5-6H2,1-3H3
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View in JSmolView Stereo Labels
Synonyms
Chemical FormulaC10H16
Average Molecular Weight136.238
Monoisotopic Molecular Weight136.125200515
IUPAC Name2,6,6-trimethylbicyclo[3.1.1]hept-2-ene
Traditional Nameα pinene
CAS Registry NumberNot Available
SMILES
CC1=CCC2CC1C2(C)C
InChI Identifier
InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h4,8-9H,5-6H2,1-3H3
InChI KeyGRWFGVWFFZKLTI-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassMonoterpenoids
Direct ParentBicyclic monoterpenoids
Alternative Parents
Substituents
  • Pinane monoterpenoid
  • Bicyclic monoterpenoid
  • Branched unsaturated hydrocarbon
  • Polycyclic hydrocarbon
  • Cyclic olefin
  • Unsaturated aliphatic hydrocarbon
  • Unsaturated hydrocarbon
  • Olefin
  • Hydrocarbon
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
Role
Industrial applicationBiological role
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
logP3.66ALOGPS
logP2.8ChemAxon
logS-2.9ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity44.72 m³·mol⁻¹ChemAxon
Polarizability17.22 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties
Spectra
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 IDFDB004843
KNApSAcK IDC00000805
Chemspider ID6402
KEGG Compound IDC09880
BioCyc IDAlpha-pinene
BiGG IDNot Available
Wikipedia LinkAlpha-Pinene
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID36740
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1006351
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available