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Showing NP-Card for (-)-β-Pinene (NP0044506)

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Record Information
Version2.0
Created at2022-02-14 20:57:56 UTC
Updated at2022-03-10 22:16:16 UTC
NP-MRD IDNP0044506
Secondary Accession NumbersNone
Natural Product Identification
Common Name(-)-β-Pinene
Description(-)-Beta-Pinene, also known as (1S,5S)-b-pinene or L-b-pinene, belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. Thus, (-)-beta-pinene is considered to be an isoprenoid lipid molecule (-)-beta-Pinene is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. (-)-Beta-Pinene is expected to be in Cannabis as all living plants are known to produce and metabolize it.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0044506 ((-)-β-Pinene)


  Mrv1652309272007312D          

 10 11  0  0  0  0            999 V2000
 9999.060510001.0152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.530810000.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.0543 9999.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.479110000.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.054210000.6502    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.339710000.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.3397 9999.4126    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.0542 9999.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.7687 9999.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.768710000.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  1  6  1  0  0  0  0
  6  2  1  0  0  0  0
 10  4  2  0  0  0  0
  5  3  1  1  0  0  0
  7  3  1  1  0  0  0
M  END
Download

3D MOL for NP0044506 ((-)-β-Pinene)

     RDKit          3D

 26 27  0  0  0  0  0  0  0  0999 V2000
    1.7270   -0.1371    2.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2245    0.0012    0.9063 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6016    1.1934    0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6083    1.4067   -0.9824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1912    0.1803   -1.3030 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6583   -1.0771   -1.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3128   -0.9888    0.3444 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9910   -0.3324   -0.1218 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5102    0.7193    0.8059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0290   -1.3109   -0.5558 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4089    0.5935    2.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4478   -1.0183    2.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7050    2.1070    0.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6106    1.0437   -0.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0973    1.7327   -1.9217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0429    2.2681   -0.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7660    0.2396   -2.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7387   -0.9231   -1.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2110   -1.9705   -1.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2005   -1.9475    0.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7148    1.1891    1.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1079    1.4446    0.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1984    0.2251    1.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1928   -2.1167    0.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9888   -0.7585   -0.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8192   -1.7634   -1.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  1  1
  8 10  1  0
  8  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  2  1  2  3
  2  3  1  0
  3  4  1  0
  7  8  1  0
  4  5  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
  5 17  1  6
  6 18  1  0
  6 19  1  0
  7 20  1  1
  1 11  1  0
  1 12  1  0
  3 13  1  0
  3 14  1  0
  4 15  1  0
  4 16  1  0
M  END
Download

3D SDF for NP0044506 ((-)-β-Pinene)


  Mrv1652309272007312D          

 10 11  0  0  0  0            999 V2000
 9999.060510001.0152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.530810000.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.0543 9999.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.479110000.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.054210000.6502    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.339710000.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.3397 9999.4126    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.0542 9999.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.7687 9999.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.768710000.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  1  6  1  0  0  0  0
  6  2  1  0  0  0  0
 10  4  2  0  0  0  0
  5  3  1  1  0  0  0
  7  3  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0044506

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)[C@@H]2C[C@H]1C(=C)CC2

> <INCHI_IDENTIFIER>
InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h8-9H,1,4-6H2,2-3H3/t8-,9-/m0/s1

> <INCHI_KEY>
WTARULDDTDQWMU-IUCAKERBSA-N

> <FORMULA>
C10H16

> <MOLECULAR_WEIGHT>
136.234

> <EXACT_MASS>
136.125200512

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
17.13657364742479

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,5S)-6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane

> <ALOGPS_LOGP>
3.94

> <JCHEM_LOGP>
2.859595116666666

> <ALOGPS_LOGS>
-3.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
43.6498

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(-)-β-pinene

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0044506 ((-)-β-Pinene)

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PDB for NP0044506 ((-)-β-Pinene)
HEADER    PROTEIN                                 27-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-20         0                                  
HETATM    1  C   UNK     0    8664.9138668.562   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8663.9248666.849   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8666.7688666.340   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8669.4288667.888   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8666.7688667.880   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8665.4348667.110   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8665.4348665.570   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8666.7688664.800   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8668.1028665.570   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8668.1028667.110   0.000  0.00  0.00           C+0
CONECT    1    6                                                            
CONECT    2    6                                                            
CONECT    3    5    7                                                       
CONECT    4   10                                                            
CONECT    5    6   10    3                                                  
CONECT    6    5    7    1    2                                             
CONECT    7    6    8    3                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    5    9    4                                                  
MASTER        0    0    0    0    0    0    0    0   10    0   22    0
END

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3D PDB for NP0044506 ((-)-β-Pinene)
Download
SMILES for NP0044506 ((-)-β-Pinene)
CC1(C)[C@@H]2C[C@H]1C(=C)CC2
Download
INCHI for NP0044506 ((-)-β-Pinene)
InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h8-9H,1,4-6H2,2-3H3/t8-,9-/m0/s1
Download
View in JSmol
Synonyms
ValueSource
(-)-NopineneChEBI
(-)-Pin-2(10)-eneChEBI
(1S,5S)-6,6-Dimethyl-2-methylenebicyclo[3.1.1]heptaneChEBI
(1S,5S)-beta-PineneChEBI
(1S,5S)-b-PineneGenerator
(1S,5S)-Β-pineneGenerator
(-)-b-PineneGenerator
(-)-Β-pineneGenerator
(-)-(1S,5S)-beta-PineneHMDB
(-)-2(10)-PineneHMDB
(1S)-(-)-beta-PineneHMDB
(1S,5S)-2(10)-PineneHMDB
(1S,5S)-6,6-Dimethyl-2-methylidenebicyclo[3.1.1]heptaneHMDB
(1S,5S)-Pin-2(10)-eneHMDB
1S,5S-(-)-beta-PineneHMDB
L-b-PineneHMDB
Laevo-b-pineneHMDB
2(10)-PinenePhytoBank
6,6-Dimethyl-2-methylenebicyclo[3.1.1]heptanePhytoBank
(±)-2(10)-PinenePhytoBank
(±)-6,6-Dimethyl-2-methylenebicyclo[3.1.1]heptanePhytoBank
(±)-beta-PinenePhytoBank
(±)-β-PinenePhytoBank
NopinenPhytoBank
NopinenePhytoBank
TerebenthenePhytoBank
beta-PinenePhytoBank
(1S,5S)-(-)-2(10)-PinenePhytoBank
(1S)-6,6-Dimethyl-2-methylenebicyclo[3.1.1]heptanePhytoBank
(-)-(1S)-beta-PinenePhytoBank
(-)-(1S)-β-PinenePhytoBank
(-)-(1S,5S)-β-PinenePhytoBank
(-)-beta-PinenePhytoBank
(1S)-(-)-β-PinenePhytoBank
(1S)-beta-PinenePhytoBank
(1S)-β-PinenePhytoBank
(S)-(-)-beta-PinenePhytoBank
(S)-(-)-β-PinenePhytoBank
(S)-beta-PinenePhytoBank
(S)-β-PinenePhytoBank
l-beta-PinenePhytoBank
l-β-PinenePhytoBank
Chemical FormulaC10H16
Average Mass136.2340 Da
Monoisotopic Mass136.12520 Da
IUPAC Name(1S,5S)-6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane
Traditional Name(-)-β-pinene
CAS Registry Number18172-67-3
SMILES
CC1(C)[C@@H]2C[C@H]1C(=C)CC2
InChI Identifier
InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h8-9H,1,4-6H2,2-3H3/t8-,9-/m0/s1
InChI KeyWTARULDDTDQWMU-IUCAKERBSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Abelmoschus esculentusFooDB
Abies albaLOTUS Database
Abies magnificaLOTUS Database
Achillea millefoliumLOTUS Database
Acokanthera oblongifoliaLOTUS Database
Acorus calamusLOTUS Database
Acorus gramineusLOTUS Database
Actinidia chinensisFooDB
Aframomum meleguetaLOTUS Database
Agaricus bisporusFooDB
Agastache rugosaLOTUS Database
AgaveFooDB
Allium ampeloprasumFooDB
Allium ascalonicumFooDB
Allium cepaFooDB
Allium cepa L.FooDB
Allium fistulosumFooDB
Allium sativumFooDB
Allium schoenoprasumFooDB
Allium tuberosumFooDB
Aloysia triphyllaFooDB
Alpinia galangaLOTUS Database
AmaranthusFooDB
Amelanchier alnifoliaFooDB
Anacardium occidentaleFooDB
Ananas comosusFooDB
Anethum graveolensFooDB
Angelica keiskeiFooDB
Annona cherimolaFooDB
Annona muricataFooDB
Annona reticulataFooDB
Annona squamosaFooDB
Anthemis aciphyllaLOTUS Database
Anthriscus cerefoliumFooDB
Apium graveolensFooDB
Apium graveolens var. dulceFooDB
Apium graveolens var. rapaceumFooDB
Apium graveolens var. secalinumFooDB
Arachis hypogaeaFooDB
Arctium lappaFooDB
Armoracia rusticanaFooDB
Artemisia annuaLOTUS Database
Artemisia dracunculusFooDB
Artemisia vulgarisFooDB
Artemisia xerophyticaLOTUS Database
Artocarpus altilisFooDB
Artocarpus heterophyllusFooDB
Asparagus officinalisFooDB
Attalea speciosaFooDB
Auricularia auricula-judaeFooDB
Auricularia polytrichaFooDB
Avena sativa L.FooDB
Averrhoa carambolaFooDB
Azadirachta indicaLOTUS Database
Basella albaFooDB
Benincasa hispidaFooDB
Bertholletia excelsaFooDB
Beta vulgarisFooDB
Beta vulgaris ssp. ciclaFooDB
Borago officinalisFooDB
Brassica alboglabraFooDB
Brassica junceaFooDB
Brassica napusFooDB
Brassica napus var. napusFooDB
Brassica oleraceaFooDB
Brassica oleracea var. botrytisFooDB
Brassica oleracea var. capitataFooDB
Brassica oleracea var. gemmiferaFooDB
Brassica oleracea var. gongylodesFooDB
Brassica oleracea var. italicaFooDB
Brassica oleracea var. sabaudaFooDB
Brassica oleracea var. viridisFooDB
Brassica rapaFooDB
Brassica rapa ssp. chinensisFooDB
Brassica rapa var. pekinensisFooDB
Brassica rapa var. rapaFooDB
Brassica ruvoFooDB
Brosimum alicastrumFooDB
Byrsonima crassifoliaFooDB
Cajanus cajanFooDB
Callitropsis nootkatensisLOTUS Database
Canarium ovatumFooDB
Cannabis inflorescencesPlant
Cannabis sativaCannabisDB
      Not Available
Cantharellus cibariusFooDB
Capillipedium parviflorumLOTUS Database
Capparis spinosaFooDB
Capsicum annuumFooDB
Capsicum annuum L.FooDB
Capsicum annuum var. annuumFooDB
Capsicum chinenseFooDB
Capsicum pubescensFooDB
Carica papaya L.FooDB
Carissa macrocarpaFooDB
Carthamus tinctoriusFooDB
Carum carviFooDB
CaryaFooDB
Carya illinoinensisFooDB
CastaneaFooDB
Castanea crenataFooDB
Castanea mollissimaFooDB
Castanea sativaFooDB
Catha edulisLOTUS Database
Cedrus libaniLOTUS Database
Ceratonia siliquaFooDB
Chamaemelum nobileFooDB
Chamerion angustifoliumFooDB
Chenopodium albumFooDB
Chenopodium quinoaFooDB
Chrysanthemum coronariumFooDB
Cicer arietinumFooDB
Cichorium endiviaFooDB
Cichorium intybusFooDB
CinnamomumFooDB
Cinnamomum aromaticumFooDB
Cinnamomum verumFooDB
CirsiumFooDB
Cistus clusiiLOTUS Database
Cistus incanusLOTUS Database
Citrullus lanatusFooDB
Citrus ×limon (L.) Burm. f. (pro sp.)FooDB
Citrus aurantiifoliaFooDB
Citrus aurantiumLOTUS Database
Citrus junosLOTUS Database
Citrus latifoliaFooDB
Citrus limonFooDB
Citrus maximaFooDB
Citrus paradisiFooDB
Citrus reticulataFooDB
Citrus trifoliataLOTUS Database
Citrus wilsoniiLOTUS Database
Citrus X sinensis (L.) Osbeck (pro. sp.)FooDB
Cocos nuciferaFooDB
Coffea arabica L.FooDB
Coffea canephoraFooDB
Colocasia esculentaFooDB
Condea verticillataLOTUS Database
Conocephalum supradecompositumLOTUS Database
Corchorus olitoriusFooDB
Coriandrum sativumLOTUS Database
Coriandrum sativum L.FooDB
CorylusFooDB
Corylus avellanaFooDB
Crateva religiosaFooDB
Crocus sativusFooDB
Croton malamboLOTUS Database
Cucumis meloFooDB
Cucumis metuliferusFooDB
Cucumis sativus L.FooDB
CucurbitaFooDB
Cucurbita maximaFooDB
Cucurbita moschataFooDB
Cuminum cyminumFooDB
Curcuma longaFooDB
Cydonia oblongaFooDB
Cymbopogon citratusFooDB
Cynara cardunculusFooDB
Cynara scolymusFooDB
Cyperus rotundusLOTUS Database
Daucus carotaFooDB
Daucus carota ssp. sativusFooDB
Dimocarpus longanFooDB
DioscoreaFooDB
Dioscorea pentaphyllaFooDB
DiospyrosFooDB
Diospyros kakiFooDB
Diospyros virginianaFooDB
Durio zibethinusFooDB
Dysphania ambrosioidesFooDB
ElaeisFooDB
Eleocharis dulcisFooDB
Elettaria cardamomumFooDB
Empetrum nigrumFooDB
Eragrostis tefFooDB
Eriobotrya japonicaFooDB
Eruca vesicaria subsp. SativaFooDB
Espeletia timotensisLOTUS Database
Eugenia javanicaFooDB
Eugenia unifloraFooDB
Eutrema japonicumFooDB
Fagopyrum esculentumFooDB
Fagopyrum tataricumFooDB
FagusFooDB
Feijoa sellowianaFooDB
Ficus caricaFooDB
Flammulina velutipesFooDB
Foeniculum vulgareFooDB
Fragaria x ananassaFooDB
Frullania spiniferaLOTUS Database
Garcinia mangostanaFooDB
Gaylussacia baccataFooDB
Ginkgo bilobaFooDB
Glycine maxFooDB
GossypiumFooDB
Grifola frondosaFooDB
Hedysarum alpinumFooDB
Helianthus annuus L.FooDB
Helianthus tuberosusFooDB
Heptapleurum heptaphyllumLOTUS Database
Hesperis matronalisLOTUS Database
Hibiscus sabbariffaFooDB
Hippophae rhamnoidesFooDB
Hordeum vulgareFooDB
Houttuynia cordataLOTUS Database
Hydrocotyle sibthorpioidesLOTUS Database
Hyssopus officinalis L.FooDB
Illicium verumFooDB
Ipomoea aquaticaFooDB
Ipomoea batatasFooDB
JuglansFooDB
Juglans ailanthifoliaFooDB
Juglans cinereaFooDB
Juglans nigra L.FooDB
Juglans regiaFooDB
Juniperus communisLOTUS Database
Keteleeria davidianaLOTUS Database
Kippistia suaedifoliaLOTUS Database
Lablab purpureusFooDB
Lactuca sativaFooDB
Lagenaria sicerariaFooDB
Lantana camaraLOTUS Database
Larix sibiricaLOTUS Database
Lathyrus sativusFooDB
Laurus nobilisLOTUS Database
Laurus nobilis L.FooDB
Lavandula angustifoliaLOTUS Database
Lens culinarisFooDB
Lentinus edodesFooDB
Lepidium sativumFooDB
Leptospermum scopariumLOTUS Database
Levisticum officinaleFooDB
Lindera aggregataLOTUS Database
Linum usitatissimumFooDB
Litchi chinensisFooDB
Luffa aegyptiacaFooDB
LupinusFooDB
Lupinus albusFooDB
MacadamiaFooDB
Macadamia tetraphyllaFooDB
Machilus japonicaLOTUS Database
Machilus thunbergiiLOTUS Database
Magnolia obovataLOTUS Database
Malpighia emarginataFooDB
MalusFooDB
Malus pumilaFooDB
Mammea americanaFooDB
Mangifera indicaFooDB
Manihot esculentaFooDB
Manilkara zapotaFooDB
Maranta arundinaceaFooDB
Marsupella emarginataLOTUS Database
Matricaria recutitaFooDB
Matteuccia struthiopterisFooDB
Medicago sativaFooDB
Melaleuca alternifoliaLOTUS Database
Melissa officinalis L.FooDB
MenthaFooDB
Mentha aquaticaFooDB
Mentha arvensisFooDB
Mentha piperitaLOTUS Database
Mentha rotundifoliaLOTUS Database
Mentha spicataFooDB
Mentha x piperitaFooDB
Mespilus germanicaFooDB
Metroxylon saguFooDB
Molopospermum peloponnesiacumLOTUS Database
Momordica charantiaFooDB
MorchellaceaeFooDB
Morella rubraFooDB
Moringa oleiferaFooDB
MorusFooDB
Morus nigraFooDB
Mosla chinensisLOTUS Database
Musa acuminataFooDB
Musa x paradisiacaFooDB
MyricaFooDB
Myristica fragransFooDB
NelumboFooDB
Nelumbo nuciferaFooDB
Nephelium lappaceumFooDB
Nicotiana bonariensisLOTUS Database
Nuphar luteaFooDB
Ocimum basilicumFooDB
Oenanthe aquaticaLOTUS Database
Oenothera biennisFooDB
Olea europaeaFooDB
OpuntiaFooDB
Opuntia cochenilliferaFooDB
Opuntia macrorhizaFooDB
Origanum majoranaFooDB
Origanum onitesFooDB
Origanum vulgareFooDB
Origanum X majoricumFooDB
Oryza rufipogonFooDB
Oryza sativaFooDB
Pachyrhizus erosusFooDB
Panax ginsengFooDB
Pangium eduleFooDB
Panicum miliaceumFooDB
Passiflora edulisFooDB
Pastinaca sativaFooDB
Pediomelum esculentumFooDB
Perideridia oreganaFooDB
Persea americanaFooDB
Petasites japonicusFooDB
Petroselinum crispumFooDB
Phaseolus coccineusFooDB
Phaseolus lunatusFooDB
Phaseolus vulgarisFooDB
Phoenix dactyliferaFooDB
Photinia melanocarpaFooDB
Phyllostachys edulisFooDB
PhysalisFooDB
Physalis philadelphica var. immaculataFooDB
Phytolacca americanaFooDB
Picea abiesLOTUS Database
Picea rubensLOTUS Database
Pieris meleteLOTUS Database
Pimenta dioicaFooDB
Pimpinella anisumFooDB
PinusFooDB
Pinus banksianaPlant
Pinus cembraLOTUS Database
Pinus contorta var. latifoliaPlant
Pinus edulisFooDB
Pinus heldreichiiLOTUS Database
Pinus jeffreyiLOTUS Database
Pinus palustrisLOTUS Database
Pinus sylvestrisLOTUS Database
Pinus taedaPlant
Piper aduncumLOTUS Database
Piper fimbriulatumLOTUS Database
Piper nigrum L.FooDB
Pistacia atlanticaLOTUS Database
Pistacia veraFooDB
Pisum sativumFooDB
Pleodendron costaricenseLOTUS Database
Pleurotus ostreatusFooDB
Polygonum alpinumFooDB
Portulaca oleraceaFooDB
Pouteria sapotaFooDB
Prunus armeniacaFooDB
Prunus aviumFooDB
Prunus avium L.FooDB
Prunus cerasusFooDB
Prunus domesticaFooDB
Prunus dulcisFooDB
Prunus persicaFooDB
Prunus persica var. nucipersicaFooDB
Prunus persica var. persicaFooDB
Prunus tomentosaFooDB
Prunus virginianaFooDB
Pseudotsuga menziesiiLOTUS Database
Psidium cattleianumFooDB
Psidium guajavaFooDB
Psophocarpus tetragonolobusFooDB
Punica granatumFooDB
Pyrus communisFooDB
Pyrus pyrifoliaFooDB
QuercusFooDB
Raphanus sativusFooDB
Raphanus sativus var. longipinnatusFooDB
Raphanus sativus var. sativusFooDB
Rhaponticum carthamoidesLOTUS Database
Rheum rhabarbarumFooDB
Rhodiola roseaLOTUS Database
Ribes aureumFooDB
Ribes glandulosumFooDB
Ribes nigrumFooDB
Ribes rubrumFooDB
Ribes uva-crispaFooDB
RosaFooDB
Rubus arcticusFooDB
Rubus chamaemorusFooDB
Rubus idaeusFooDB
Rubus occidentalisFooDB
Rubus spectabilisFooDB
RumexFooDB
Rumex acetosaFooDB
Rumex articusFooDB
Sagittaria latifoliaFooDB
Salix pulchraFooDB
Salvia elegansFooDB
Salvia hispanicaFooDB
Salvia officinalisFooDB
Salvia rosmarinusFooDB
Salvia sclareaLOTUS Database
Sambucus nigraFooDB
Sambucus nigra L.FooDB
Santiria trimeraLOTUS Database
Santolina chamaecyparissusLOTUS Database
Satureja hortensis L.FooDB
Satureja montanaFooDB
Scorzonera hispanicaFooDB
Secale cerealeFooDB
Sechium eduleFooDB
Sesamum indicumFooDB
Sesbania bispinosaFooDB
Sideritis chamaedrifoliaLOTUS Database
Sinapis albaFooDB
SisymbriumFooDB
Sium latifoliumLOTUS Database
Solanum lycopersicumPlant
Solanum lycopersicum var. cerasiformeFooDB
Solanum lycopersicum var. lycopersicumFooDB
Solanum melongenaFooDB
Solanum quitoenseFooDB
Solanum tuberosumFooDB
Solidago canadensisLOTUS Database
Sorbus aucupariaFooDB
Sorghum bicolorFooDB
Spinacia oleraceaFooDB
Syzygium aromaticumFooDB
Syzygium cuminiFooDB
Syzygium jambosFooDB
Tamarindus indicaFooDB
Tanacetum vulgareLOTUS Database
Taraxacum officinaleFooDB
Tetragonia tetragonioidesFooDB
ThelespermaFooDB
Thymus pulegioidesFooDB
Thymus vulgarisFooDB
Tilia cordataFooDB
Tilia L.FooDB
Tragopogon porrifoliusFooDB
Trigonella foenum-graecumFooDB
TriticumFooDB
Triticum aestivumFooDB
Triticum durumFooDB
Triticum speltaFooDB
Triticum turanicumFooDB
Typha angustifoliaFooDB
VacciniumFooDB
Vaccinium angustifoliumFooDB
Vaccinium angustifolium X Vaccinium corymbosumFooDB
Vaccinium arboreumFooDB
Vaccinium corymbosumFooDB
Vaccinium deliciosumFooDB
Vaccinium elliottiiFooDB
Vaccinium macrocarponFooDB
Vaccinium myrtilloidesFooDB
Vaccinium myrtillusFooDB
Vaccinium ovalifoliumFooDB
Vaccinium ovatumFooDB
Vaccinium oxycoccosFooDB
Vaccinium parvifoliumFooDB
Vaccinium reticulatumFooDB
Vaccinium stamineumFooDB
Vaccinium uliginosumFooDB
Vaccinium vitis-idaeaFooDB
Valeriana officinalisLOTUS Database
Valerianella locustaFooDB
VanillaFooDB
Verbena officinalisFooDB
Viburnum eduleFooDB
Vicia fabaFooDB
Vigna aconitifoliaFooDB
Vigna angularisFooDB
Vigna mungoFooDB
Vigna radiataFooDB
Vigna umbellataFooDB
Vigna unguiculataFooDB
Vigna unguiculata ssp. cylindricaFooDB
Vigna unguiculata ssp. unguiculataFooDB
Vigna unguiculata var. sesquipedalisFooDB
Vitex agnus-castusLOTUS Database
VitisFooDB
Vitis aestivalisFooDB
Vitis labruscaFooDB
Vitis rotundifoliaFooDB
Vitis vinifera L.FooDB
Xanthosoma sagittifoliumFooDB
Zea mays L.FooDB
Zingiber officinaleFooDB
ZizaniaFooDB
Zizania aquaticaFooDB
Ziziphus zizyphusFooDB
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
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP3.94ALOGPS
logP2.86ChemAxon
logS-3.3ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity43.65 m³·mol⁻¹ChemAxon
Polarizability17.14 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0036559  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB015463  
KNApSAcK IDC00000806  
Chemspider ID389794  
KEGG Compound IDC06307  
BioCyc IDCPD-4891  
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound440967  
PDB IDNot Available
ChEBI ID28359  
Good Scents IDNot Available
References
General References
  1. Ishida T, Asakawa Y, Takemoto T, Aratani T: Terpenoids biotransformation in mammals III: Biotransformation of alpha-pinene, beta-pinene, pinane, 3-carene, carane, myrcene, and p-cymene in rabbits. J Pharm Sci. 1981 Apr;70(4):406-15. doi: 10.1002/jps.2600700417. [PubMed:7229954  ]