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Showing NP-Card for 1-Nonene (NP0085658)

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Record Information
Version2.0
Created at2022-04-29 06:09:34 UTC
Updated at2022-04-29 06:09:34 UTC
NP-MRD IDNP0085658
Secondary Accession NumbersNone
Natural Product Identification
Common Name1-Nonene
Description1-Nonene, also known as alpha-nonene or N-non-1-ene, belongs to the class of organic compounds known as unsaturated aliphatic hydrocarbons. These are aliphatic Hydrocarbons that contains one or more unsaturated carbon atoms. These compounds contain one or more double or triple bonds. Thus, 1-nonene is considered to be a hydrocarbon lipid molecule. 1-Nonene is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Outside of the human body, 1-Nonene has been detected, but not quantified in, fruits. This could make 1-nonene a potential biomarker for the consumption of these foods. 1-Nonene is found in Clinopodium gilliesii, Dahlia coccinea, Houttuynia cordata, Oenanthe aquatica, Petasites albus , Petasites hybridus , Polygonum minus, Tussilago farfara and Vigna unguiculata . An alkene that is nonane containing one double bond located at position 1.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0085658 (1-Nonene)


  Mrv0541 05061305502D          

  9  8  0  0  0  0            999 V2000
   -2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3513   -1.0164    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
    2.6368   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
  9  8  1  0  0  0  0
M  END
Download

3D MOL for NP0085658 (1-Nonene)

     RDKit          3D

 27 26  0  0  0  0  0  0  0  0999 V2000
   -2.9892    1.3338   -0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4762    0.1443    0.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6952   -1.0341    0.5111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2265   -0.9913    0.3403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7034   -0.7638   -1.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8071   -0.7642   -0.9969 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4190    0.2844   -0.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9417    0.2236   -0.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4851    1.3038    0.7092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6421    2.2068   -0.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9419    1.5947   -0.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5673    0.0398    0.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0783   -1.9665   -0.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8688   -1.2888    1.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7598   -1.9294    0.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7723   -0.1854    0.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0229   -1.5970   -1.7280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0133    0.1457   -1.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1922   -1.7577   -0.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1955   -0.7266   -2.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1636    0.1600    0.9451 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0692    1.2863   -0.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2791   -0.7531    0.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3265    0.3319   -1.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4038    0.9723    1.7783 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5631    1.4805    0.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9111    2.2500    0.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0
  8  7  1  0
  7  6  1  0
  6  5  1  0
  5  4  1  0
  4  3  1  0
  3  2  1  0
  2  1  2  3
  9 25  1  0
  9 26  1  0
  9 27  1  0
  8 23  1  0
  8 24  1  0
  7 21  1  0
  7 22  1  0
  6 19  1  0
  6 20  1  0
  5 17  1  0
  5 18  1  0
  4 15  1  0
  4 16  1  0
  3 13  1  0
  3 14  1  0
  2 12  1  0
  1 10  1  0
  1 11  1  0
M  END
Download

3D SDF for NP0085658 (1-Nonene)


  Mrv0541 05061305502D          

  9  8  0  0  0  0            999 V2000
   -2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3513   -1.0164    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
    2.6368   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
  9  8  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0085658

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCC=C

> <INCHI_IDENTIFIER>
InChI=1S/C9H18/c1-3-5-7-9-8-6-4-2/h3H,1,4-9H2,2H3

> <INCHI_KEY>
JRZJOMJEPLMPRA-UHFFFAOYSA-N

> <FORMULA>
C9H18

> <MOLECULAR_WEIGHT>
126.2392

> <EXACT_MASS>
126.140850576

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
17.564109519686387

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
non-1-ene

> <ALOGPS_LOGP>
5.14

> <JCHEM_LOGP>
4.160855901333333

> <ALOGPS_LOGS>
-4.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
43.2553

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.60e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nonene

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0085658 (1-Nonene)

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PDB for NP0085658 (1-Nonene)
HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -4.414  -1.897   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.256  -1.897   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.080  -2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.922  -2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.746  -1.897   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.588  -1.897   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.413  -2.667   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.255  -2.667   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.921  -1.897   0.000  0.00  0.00           C+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6    9                                                       
CONECT    9    7    8                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END

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3D PDB for NP0085658 (1-Nonene)
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SMILES for NP0085658 (1-Nonene)
CCCCCCCC=C
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INCHI for NP0085658 (1-Nonene)
InChI=1S/C9H18/c1-3-5-7-9-8-6-4-2/h3H,1,4-9H2,2H3
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View in JSmol
Synonyms
ValueSource
alpha-NoneneChEBI
N-Non-1-eneChEBI
NoneneChEBI
Nonene-(1)ChEBI
NonyleneChEBI
Propylene trimerChEBI
a-NoneneGenerator
Α-noneneGenerator
IchthyotherolHMDB
Non-1-eneHMDB
Chemical FormulaC9H18
Average Mass126.2392 Da
Monoisotopic Mass126.14085 Da
IUPAC Namenon-1-ene
Traditional Namenonene
CAS Registry NumberNot Available
SMILES
CCCCCCCC=C
InChI Identifier
InChI=1S/C9H18/c1-3-5-7-9-8-6-4-2/h3H,1,4-9H2,2H3
InChI KeyJRZJOMJEPLMPRA-UHFFFAOYSA-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
Clinopodium gilliesiiLOTUS Database
Dahlia coccineaLOTUS Database
Houttuynia cordataLOTUS Database
Oenanthe aquaticaLOTUS Database
Petasites albusPlant
Petasites hybridusPlant
Polygonum minusPlant
Tussilago farfaraLOTUS Database
Vigna unguiculataPlant
Chemical Taxonomy
Description Belongs to the class of organic compounds known as unsaturated aliphatic hydrocarbons. These are aliphatic Hydrocarbons that contains one or more unsaturated carbon atoms. These compounds contain one or more double or triple bonds.
KingdomOrganic compounds  
Super ClassHydrocarbons  
ClassUnsaturated hydrocarbons  
Sub ClassUnsaturated aliphatic hydrocarbons  
Direct ParentUnsaturated aliphatic hydrocarbons  
Alternative Parents
Substituents
  • Unsaturated aliphatic hydrocarbon
    • 

  • Olefin
    • 

  • Alkene
    • 

  • Acyclic olefin
    • 

  • 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
logP5.14ALOGPS
logP4.16ChemAxon
logS-4.6ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity43.26 m³·mol⁻¹ChemAxon
Polarizability17.56 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0031270  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB003313  
KNApSAcK IDNot Available
Chemspider ID29025  
KEGG Compound IDC08452  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNonene  
METLIN IDNot Available
PubChem Compound31285  
PDB IDNot Available
ChEBI ID77443  
Good Scents IDNot Available
References
General ReferencesNot Available