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Showing NP-Card for (Z)-1,5-Undecadiene (NP0336413)

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Record Information
Version2.0
Created at2024-09-11 06:09:20 UTC
Updated at2024-09-11 06:09:21 UTC
NP-MRD IDNP0336413
Secondary Accession NumbersNone
Natural Product Identification
Common Name(Z)-1,5-Undecadiene
Description(Z)-1,5-Undecadiene belongs to the class of organic compounds known as alkadienes. These are acyclic hydrocarbons that contain exactly two carbon-to-carbon double bonds (Z)-1,5-Undecadiene is possibly neutral. Outside of the human body, (Z)-1,5-Undecadiene has been detected, but not quantified in, tea. This could make (Z)-1,5-undecadiene a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0336413 ((Z)-1,5-Undecadiene)


  Mrv0541 05061312292D          

 11 10  0  0  0  0            999 V2000
    5.5243   -1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    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
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
 11 10  1  0  0  0  0
M  END
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3D MOL for NP0336413 ((Z)-1,5-Undecadiene)

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3D SDF for NP0336413 ((Z)-1,5-Undecadiene)

  Mrv0541 05061312292D          

 11 10  0  0  0  0            999 V2000
    5.5243   -1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    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
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
 11 10  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336413

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCC\C=C/CCC=C

> <INCHI_IDENTIFIER>
InChI=1S/C11H20/c1-3-5-7-9-11-10-8-6-4-2/h3,9,11H,1,4-8,10H2,2H3/b11-9-

> <INCHI_KEY>
RVJZHJPKLYEVOX-LUAWRHEFSA-N

> <FORMULA>
C11H20

> <MOLECULAR_WEIGHT>
152.2765

> <EXACT_MASS>
152.15650064

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
20.41541065230381

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5Z)-undeca-1,5-diene

> <ALOGPS_LOGP>
5.61

> <JCHEM_LOGP>
4.688071574666665

> <ALOGPS_LOGS>
-5.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
53.5739

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.43e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5Z)-undeca-1,5-diene

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0336413 ((Z)-1,5-Undecadiene)
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PDB for NP0336413 ((Z)-1,5-Undecadiene)
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      10.312  -3.286   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.357   1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.978  -2.516   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.976   2.104   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.978  -0.976   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.645  -0.206   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.645   1.334   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.977   1.334   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.311   2.104   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 NP0336413 ((Z)-1,5-Undecadiene)
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SMILES for NP0336413 ((Z)-1,5-Undecadiene)
CCCCC\C=C/CCC=C
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INCHI for NP0336413 ((Z)-1,5-Undecadiene)
InChI=1S/C11H20/c1-3-5-7-9-11-10-8-6-4-2/h3,9,11H,1,4-8,10H2,2H3/b11-9-
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View in JSmol
SynonymsNot Available
Chemical FormulaC11H20
Average Mass152.2765 Da
Monoisotopic Mass152.15650 Da
IUPAC Name(5Z)-undeca-1,5-diene
Traditional Name(5Z)-undeca-1,5-diene
CAS Registry NumberNot Available
SMILES
CCCCC\C=C/CCC=C
InChI Identifier
InChI=1S/C11H20/c1-3-5-7-9-11-10-8-6-4-2/h3,9,11H,1,4-8,10H2,2H3/b11-9-
InChI KeyRVJZHJPKLYEVOX-LUAWRHEFSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alkadienes. These are acyclic hydrocarbons that contain exactly two carbon-to-carbon double bonds.
KingdomOrganic compounds  
Super ClassHydrocarbons  
ClassUnsaturated hydrocarbons  
Sub ClassOlefins  
Direct ParentAlkadienes  
Alternative Parents
Substituents
  • Alkadiene
    • 

  • Unsaturated aliphatic hydrocarbon
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
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
logP5.61ALOGPS
logP4.69ChemAxon
logS-5ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity53.57 m³·mol⁻¹ChemAxon
Polarizability20.42 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0041218  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB021117  
KNApSAcK IDNot Available
Chemspider ID21418225  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound24978162  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available