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Showing NP-Card for cis-beta-ocimene (NP0044989)

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Record Information
Version2.0
Created at2022-03-10 18:52:20 UTC
Updated at2022-03-10 22:19:50 UTC
NP-MRD IDNP0044989
Secondary Accession NumbersNone
Natural Product Identification
Common Namecis-beta-ocimene
DescriptionCis-Beta-Ocimene is a naturally occurring organic compound found within a variety of plants and fruits. It is formally classified as an alkatriene although it is biochemically an acyclic monoterpene as it synthesized via multiple isoprene units. Acyclic monoterpens do not contain a cycle. Monoterpenoids are terpenes that contain 10 carbon atoms and are comprised of two isoprene units. The biosynthesis of monoterpenes is known to occur mainly through the methyl-erythritol-phosphate (MEP) pathway in plastids (PMID: 7640522 ). There are three known Ocimene isomers including Alpha-, cis-Beta and trans-Beta-Ocimene. Alpha-Ocimene is known as 3,7-dimethyl-1,3,7-octatriene. Beta-Ocimene is known as 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. Ocimenes are believed to act as plant defense chemicals and have anti-fungal properties.  Cis-beta-Ocimene is a neutral, very hydrophobic molecule, practically insoluble in water. It exists as a pale, colorless oil.  Cis-Beta-Ocimene has a warm, floral, sweet odor and has a spicy, green, metallic taste. It is found naturally in a number of plants and foods including allspice, anise, basil, bay leaf, caraway seed, celery, cinnamon, coriander, dill, fennel, grapefruit, guava, lavender, lemons, limes, mandarin oranges, papaya and parsley.  Cis-beta-Ocimene is one of more than 140 monoterpenes that are found in cannabis plants (PMID: 6991645 ) And the combination of these terpenoids produces the skunky, fruity odor characteristic of C. Savita.
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0044989 (cis-beta-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 NP0044989 (cis-beta-ocimene)

     RDKit          3D

 26 25  0  0  0  0  0  0  0  0999 V2000
   -3.8091   -1.3113    0.4013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4969   -1.1264    0.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0393    0.1603   -0.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0286    1.2815   -0.5164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7576    0.3337   -0.5266 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3104   -0.6719   -0.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2577   -0.0728    0.6606 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5153    0.1431    0.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4366    0.7320    1.3332 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0295   -0.1890   -1.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1881   -2.2596    0.7488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5251   -0.5140    0.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8657   -1.9801    0.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7409    1.0145   -1.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4759    2.1635   -0.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5360    1.5478    0.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4719    1.3451   -0.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8748   -0.8576   -1.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0228   -1.6318    0.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9351    0.1849    1.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9049    0.9876    2.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2526    0.0199    1.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9335    1.6285    0.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1122   -0.0299   -1.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8639   -1.2891   -1.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4858    0.3910   -1.8009 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0
  8 10  1  0
  8  7  2  3
  7  6  1  0
  6  5  1  0
  5  3  2  0
  3  4  1  0
  3  2  1  0
  2  1  2  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
  7 20  1  0
  6 18  1  0
  6 19  1  0
  5 17  1  0
  4 14  1  0
  4 15  1  0
  4 16  1  0
  2 13  1  0
  1 11  1  0
  1 12  1  0
M  END
Download

3D SDF for NP0044989 (cis-beta-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>
NP0044989

> <DATABASE_NAME>
NP-MRD

> <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

$$$$
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3D-SDF for NP0044989 (cis-beta-ocimene)

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PDB for NP0044989 (cis-beta-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 NP0044989 (cis-beta-ocimene)
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SMILES for NP0044989 (cis-beta-ocimene)
CC(C)=CC\C=C(\C)C=C
Download
INCHI for NP0044989 (cis-beta-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 JSmol
Synonyms
ValueSource
beta-cis-OcimeneChEBI
cis-3,7-Dimethyl-1,3,6-octatrieneChEBI
b-cis-OcimeneGenerator
Β-cis-ocimeneGenerator
cis-&beta;-ocimeneHMDB
(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 Mass136.2340 Da
Monoisotopic Mass136.12520 Da
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
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
Acca sellowianaLOTUS Database
Achillea abrotanoidesLOTUS Database
Acorus calamusLOTUS Database
Actaea simplexLOTUS Database
Aegle marmelosLOTUS Database
Agathosma betulinaLOTUS Database
Alpinia conchigeraLOTUS Database
Alpinia galangaLOTUS Database
Alpinia latilabrisLOTUS Database
Alpinia zerumbetLOTUS Database
Anethum graveolensFooDB
Annona glabraLOTUS Database
Annona reticulataLOTUS Database
Anthemis aciphyllaLOTUS Database
Apium graveolensFooDB
Apium graveolens var. dulceFooDB
    • Glesni MacLeod and Jennifer M. Ames. Volatile components of celery and celeriac. Phytochemistry. ...
Apium graveolens var. rapaceumFooDB
    • Glesni MacLeod and Jennifer M. Ames. Volatile components of celery and celeriac. Phytochemistry. ...
Artemisia annuaLOTUS Database
Artemisia arborescensLOTUS Database
Artemisia dracunculusFooDB
Artemisia judaicaLOTUS Database
Artemisia tridentataLOTUS Database
Asarum guskLOTUS Database
Aster scaberLOTUS Database
Austrobaileya scandensLOTUS Database
Bellis perennisLOTUS Database
Bidens tripartitaLOTUS Database
Boswellia sacraLOTUS Database
Brassica nigraLOTUS Database
Bupleurum fruticosumLOTUS Database
Canella winteranaLOTUS Database
Cannabis sativaNULL
      Not Available
Capsicum annuumFooDB
    • Edible Medicinal And Non-Medicinal Plants: Volume 6, Fruits. By T. K. Lim
Carica papayaLOTUS Database
Carica papaya L.FooDB
Carum carviFooDB
Chromolaena odorataLOTUS Database
Cinnamomum verumFooDB
Citrus aurantiumLOTUS Database
Citrus limonFooDB
Citrus medicaLOTUS Database
Citrus reticulataFooDB
Citrus sinensisLOTUS Database
Citrus X sinensis (L.) Osbeck (pro. sp.)FooDB
Cleistopholis patensLOTUS Database
Clinopodium grandiflorumLOTUS Database
Clinopodium serpyllifoliumLOTUS Database
Commiphora gurrehLOTUS Database
Coriandrum sativum L.FooDB
Cunila microcephalaLOTUS Database
Curio articulatusLOTUS Database
Cyclotrichium niveumLOTUS Database
Daphne mezereumLOTUS Database
Daucus carotaLOTUS Database
Diplotaenia cachrydifoliaLOTUS Database
Echinophora tenuifoliaLOTUS Database
Elsholtzia blandaLOTUS Database
Elsholtzia ciliataLOTUS Database
Erigeron canadensisLOTUS Database
Eucalyptus brassianaLOTUS Database
Eucalyptus nitensLOTUS Database
Eucalyptus populneaLOTUS Database
Eucalyptus stoateiLOTUS Database
Eupatorium cannabinumLOTUS Database
Ferula assa-foetidaLOTUS Database
Ferulago nodosaLOTUS Database
Ferulago trachycarpaLOTUS Database
Foeniculum vulgareFooDB
Grindelia hirsutulaLOTUS Database
Hedyosmum bonplandianumLOTUS Database
Helichrysum odoratissimumLOTUS Database
Heracleum dissectumLOTUS Database
Heracleum persicumLOTUS Database
Hesperis matronalisLOTUS Database
Houttuynia cordataLOTUS Database
Humulus lupulusLOTUS Database
Hypericum hyssopifoliumLOTUS Database
Hyptis suaveolensLOTUS Database
Hyssopus officinalis L.FooDB
Illicium verumFooDB
Lallemantia peltataLOTUS Database
Lantana xenicaLOTUS Database
Laurus nobilis L.FooDB
Lavandula angustifoliaLOTUS Database
Lavandula stoechasLOTUS Database
Leonotis leonurusLOTUS Database
Lepechinia chamaedryoidesLOTUS Database
Levisticum officinaleLOTUS Database
Lippia nodifloraLOTUS Database
Liriodendron tulipiferaLOTUS Database
Mangifera indicaLOTUS Database
Melissa officinalisLOTUS Database
Melissa officinalis L.FooDB
Mentha aquaticaFooDB
Mentha arvensisFooDB
Mentha piperitaLOTUS Database
Mentha rotundifoliaLOTUS Database
Mentha spicataFooDB
Mentha verticillataLOTUS Database
Micromeria maderensisLOTUS Database
Micromeria sinaicaLOTUS Database
Minthostachys andinaLOTUS Database
Minthostachys mollisLOTUS Database
Mosla chinensisLOTUS Database
Myrtus communisLOTUS Database
Nepeta nudaLOTUS Database
Nepeta racemosaLOTUS Database
Nicotiana alataLOTUS Database
Ocimum basilicumFooDB
Ocimum gratissimumLOTUS Database
Origanum majoricumLOTUS Database
Origanum onitesFooDB
Origanum sipyleumLOTUS Database
Origanum vulgareFooDB
Osmorhiza aristataLOTUS Database
Pandanus tectoriusLOTUS Database
Parthenium argentatumLOTUS Database
Parthenium confertumLOTUS Database
Pastinaca sativaFooDB
Pelargonium citronellumLOTUS Database
Pelargonium graveolensLOTUS Database
Pelargonium quercifoliumLOTUS Database
Pelargonium vitifoliumLOTUS Database
Perilla frutescensLOTUS Database
Persea americanaLOTUS Database
Petroselinum crispumFooDB
Peucedanum zenkeriLOTUS Database
Phlomis lanataLOTUS Database
Picea abiesLOTUS Database
Pilocarpus jaborandiLOTUS Database
Pimenta dioicaFooDB
Pimenta racemosaLOTUS Database
Pimpinella anisumFooDB
Pinus cembroidesLOTUS Database
Pinus flexilisLOTUS Database
Piper aduncumLOTUS Database
Piper auritumLOTUS Database
Piper fimbriulatumLOTUS Database
Piper gaudichaudianumLOTUS Database
Piper guineenseLOTUS Database
Piper marginatumLOTUS Database
Piper nigrum L.FooDB
Pistacia integerrimaLOTUS Database
Pistacia veraLOTUS Database
Plumeria rubraLOTUS Database
Porophyllum ruderaleLOTUS Database
Prangos uechtritziiLOTUS Database
Prangos ulopteraLOTUS Database
Psidium guajavaFooDB
Psidium salutareLOTUS Database
Pycnanthemum floridanumLOTUS Database
Quercus ilexLOTUS Database
Rhodiola roseaLOTUS Database
Ribes nigrumFooDB
Salvia absconditifloraLOTUS Database
Salvia caespitosaLOTUS Database
Salvia melliferaLOTUS Database
Salvia officinalisFooDB
Salvia rosmarinusFooDB
Salvia sclareaLOTUS Database
Salvia syriacaLOTUS Database
Satureja cuneifoliaLOTUS Database
Satureja montanaFooDB
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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
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
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
HMDB IDHMDB0030088  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB 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  
Good Scents IDNot Available
References
General References