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Showing NP-Card for 1-Undecene (NP0083710)

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Record Information
Version2.0
Created at2022-04-29 04:39:47 UTC
Updated at2022-04-29 04:39:47 UTC
NP-MRD IDNP0083710
Secondary Accession NumbersNone
Natural Product Identification
Common Name1-Undecene
Description1-Undecene, also known as alpha-undecene or undecene-1, 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-undecene is considered to be a hydrocarbon lipid molecule. 1-Undecene is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Outside of the human body, 1-Undecene has been detected, but not quantified in, green vegetables. This could make 1-undecene a potential biomarker for the consumption of these foods. 1-Undecene is found in Aristolochia macroura, Attalea speciosa, Cineraria aspera, Cineraria parvifolia, Mandragora autumnalis , Pectis elongata, Petasites albus , Petasites hybridus , Petasites japonicus , Porophyllum ruderale, Primula halleri, Tribolium castaneum, Tussilago farfara, Vitis vinifera and Zanthoxylum hawaiiense. An alkene that is undecane containing one double bond located at position 1.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0083710 (1-Undecene)


  Mrv1652304272019002D          

 11 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1449    0.0000    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
    6.4304    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7159    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0014    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2869    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
Download

3D MOL for NP0083710 (1-Undecene)

     RDKit          3D

 33 32  0  0  0  0  0  0  0  0999 V2000
    5.0471    0.7831    0.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7898    0.5789    0.5490 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6812    0.6123   -0.4319 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9262   -0.6788   -0.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3070   -1.0502    0.8160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3400   -0.0333    1.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8318    0.2042    0.3762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6030   -1.0696    0.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7382   -0.9553   -0.7637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8337   -0.0165   -0.4771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5321    1.4326   -0.4046 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8323    0.7505    0.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3248    0.9852   -0.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5955    0.3853    1.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9707    1.4424   -0.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0951    0.8091   -1.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1695   -0.5872   -1.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5980   -1.5156   -0.7933 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9119   -2.0650    0.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1576   -1.0612    1.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0119   -0.3548    2.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8606    0.9307    1.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5148    0.8921    0.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5469    0.6340   -0.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8274   -1.8050   -0.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9007   -1.5357    1.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3939   -0.8205   -1.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2180   -1.9883   -0.8144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6109   -0.1817   -1.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4079   -0.3166    0.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6402    1.8107    0.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3676    1.9994   -0.9433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6284    1.7849   -0.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  1  0
 10  9  1  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
 11 31  1  0
 11 32  1  0
 11 33  1  0
 10 29  1  0
 10 30  1  0
  9 27  1  0
  9 28  1  0
  8 25  1  0
  8 26  1  0
  7 23  1  0
  7 24  1  0
  6 21  1  0
  6 22  1  0
  5 19  1  0
  5 20  1  0
  4 17  1  0
  4 18  1  0
  3 15  1  0
  3 16  1  0
  2 14  1  0
  1 12  1  0
  1 13  1  0
M  END
Download

3D SDF for NP0083710 (1-Undecene)


  Mrv1652304272019002D          

 11 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1449    0.0000    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
    6.4304    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7159    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0014    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2869    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0083710

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCC=C

> <INCHI_IDENTIFIER>
InChI=1S/C11H22/c1-3-5-7-9-11-10-8-6-4-2/h3H,1,4-11H2,2H3

> <INCHI_KEY>
DCTOHCCUXLBQMS-UHFFFAOYSA-N

> <FORMULA>
C11H22

> <MOLECULAR_WEIGHT>
154.2924

> <EXACT_MASS>
154.172150704

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
21.764743238869848

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
undec-1-ene

> <ALOGPS_LOGP>
6.11

> <JCHEM_LOGP>
5.0499932313333336

> <ALOGPS_LOGS>
-5.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
52.4573

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.94e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-undecene

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0083710 (1-Undecene)

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PDB for NP0083710 (1-Undecene)
HEADER    PROTEIN                                 27-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-APR-20         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.337   0.000   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      12.003   0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.670   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001   0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.336   0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.669   0.770   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   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   11                                                       
CONECT   11    9   10                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END

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3D PDB for NP0083710 (1-Undecene)
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SMILES for NP0083710 (1-Undecene)
CCCCCCCCCC=C
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INCHI for NP0083710 (1-Undecene)
InChI=1S/C11H22/c1-3-5-7-9-11-10-8-6-4-2/h3H,1,4-11H2,2H3
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View in JSmol
Synonyms
ValueSource
1-HendeceneChEBI
alpha-NonylethyleneChEBI
alpha-UndeceneChEBI
alpha-UndecyleneChEBI
N-1-UndeceneChEBI
UndeceneChEBI
Undecene-1ChEBI
a-NonylethyleneGenerator
Α-nonylethyleneGenerator
a-UndeceneGenerator
Α-undeceneGenerator
a-UndecyleneGenerator
Α-undecyleneGenerator
Alkenes, C10-12, C11-richHMDB
Undec-1-eneHMDB
Undecene (petroleum)HMDB
Chemical FormulaC11H22
Average Mass154.2924 Da
Monoisotopic Mass154.17215 Da
IUPAC Nameundec-1-ene
Traditional Name1-undecene
CAS Registry NumberNot Available
SMILES
CCCCCCCCCC=C
InChI Identifier
InChI=1S/C11H22/c1-3-5-7-9-11-10-8-6-4-2/h3H,1,4-11H2,2H3
InChI KeyDCTOHCCUXLBQMS-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
Aristolochia macrouraLOTUS Database
Attalea speciosaLOTUS Database
Cineraria asperaLOTUS Database
Cineraria parvifoliaLOTUS Database
Mandragora autumnalisPlant
Pectis elongataLOTUS Database
Petasites albusPlant
Petasites hybridusPlant
Petasites japonicusPlant
Porophyllum ruderaleLOTUS Database
Primula halleriPlant
Tribolium castaneumLOTUS Database
Tussilago farfaraLOTUS Database
Vitis viniferaLOTUS Database
Zanthoxylum hawaiienseLOTUS Database
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
logP6.11ALOGPS
logP5.05ChemAxon
logS-5.3ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity52.46 m³·mol⁻¹ChemAxon
Polarizability21.76 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0029551  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB000699  
KNApSAcK IDNot Available
Chemspider ID12635  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound13190  
PDB IDNot Available
ChEBI ID77444  
Good Scents IDNot Available
References
General ReferencesNot Available