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Showing NP-Card for undecenal (NP0312922)

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Record Information
Version2.0
Created at2022-09-11 10:07:10 UTC
Updated at2022-09-11 10:07:10 UTC
NP-MRD IDNP0312922
Secondary Accession NumbersNone
Natural Product Identification
Common Nameundecenal
Description2-Undecenal belongs to the class of organic compounds known as medium-chain aldehydes. These are an aldehyde with a chain length containing between 6 and 12 carbon atoms. 2-Undecenal is an extremely weak basic (essentially neutral) compound (based on its pKa). undecenal is found in Atractylodes macrocephala, Citrus paradisi and Coriandrum sativum. undecenal was first documented in 2019 (PMID: 30512233). An undecenal in which the C=C bond is located at the 2-3 position.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0312922 (undecenal)


  Mrv1533004231520072D          

 12 11  0  0  0  0            999 V2000
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1427    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1427    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  4  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
Download

3D MOL for NP0312922 (undecenal)

     RDKit          3D

 32 31  0  0  0  0  0  0  0  0999 V2000
   -1.8139    0.2984    2.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6839    0.8547    1.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8109   -0.0597   -0.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6428   -0.4212   -0.9125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4859   -1.0949   -0.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5932   -1.4410   -1.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1429   -0.2732   -2.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8514    0.7493   -1.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0189    0.1619   -0.4779 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2179    0.1254    0.8127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3097    0.6689    1.7898 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5326    0.6082    3.0262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6559   -0.7970    2.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3856    0.3854    3.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8388    0.8107    2.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3562    1.8914    0.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7158    1.0521    1.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2843   -1.0412    0.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6358    0.3437   -0.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2489    0.5369   -1.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0095   -0.9884   -1.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7893   -2.0622    0.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0135   -0.4279    0.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1965   -2.1977   -1.9902 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4314   -1.8773   -0.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9382   -0.6648   -2.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4067    0.2157   -2.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1459    1.2620   -0.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2854    1.4926   -1.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7762   -0.2806   -1.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1294   -0.3456    1.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3945    1.1552    1.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  7 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
  9 30  1  0
 10 31  1  0
 11 32  1  0
M  END
Download

3D SDF for NP0312922 (undecenal)


  Mrv1533004231520072D          

 12 11  0  0  0  0            999 V2000
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1427    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1427    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  4  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0312922

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCC=CC=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H20O/c1-2-3-4-5-6-7-8-9-10-11-12/h9-11H,2-8H2,1H3

> <INCHI_KEY>
PANBRUWVURLWGY-UHFFFAOYSA-N

> <FORMULA>
C11H20O

> <MOLECULAR_WEIGHT>
168.28

> <EXACT_MASS>
168.151415264

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
22.159843130749085

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
undec-2-enal

> <ALOGPS_LOGP>
4.93

> <JCHEM_LOGP>
3.8729466900000005

> <ALOGPS_LOGS>
-4.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.203792945095793

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
54.246500000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.62e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
undec-2-enal

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0312922 (undecenal)

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PDB for NP0312922 (undecenal)
HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  C   UNK     0       5.596   4.771   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.264   4.771   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.597   4.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.931   4.771   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.265   4.001   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.598   4.771   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.932   4.001   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.266   4.771   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      17.599   4.001   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.933   4.771   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      18.933   6.311   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END

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3D PDB for NP0312922 (undecenal)
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SMILES for NP0312922 (undecenal)
CCCCCCCCC=CC=O
Download
INCHI for NP0312922 (undecenal)
InChI=1S/C11H20O/c1-2-3-4-5-6-7-8-9-10-11-12/h9-11H,2-8H2,1H3
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View in JSmol
Synonyms
ValueSource
2-Undecen-1-alChEBI
(2E)-UndecenalMeSH
Chemical FormulaC11H20O
Average Mass168.2800 Da
Monoisotopic Mass168.15142 Da
IUPAC Nameundec-2-enal
Traditional Nameundec-2-enal
CAS Registry NumberNot Available
SMILES
CCCCCCCCC=CC=O
InChI Identifier
InChI=1S/C11H20O/c1-2-3-4-5-6-7-8-9-10-11-12/h9-11H,2-8H2,1H3
InChI KeyPANBRUWVURLWGY-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Atractylodes macrocephalaLOTUS Database
Citrus paradisiLOTUS Database
Coriandrum sativumLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as medium-chain aldehydes. These are an aldehyde with a chain length containing between 6 and 12 carbon atoms.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassCarbonyl compounds  
Direct ParentMedium-chain aldehydes  
Alternative Parents
Substituents
  • Medium-chain aldehyde
    • 

  • Enal
    • 

  • Alpha,beta-unsaturated aldehyde
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • 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
logP4.93ALOGPS
logP3.87ChemAxon
logS-4.5ALOGPS
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity54.25 m³·mol⁻¹ChemAxon
Polarizability22.16 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound62447  
PDB IDNot Available
ChEBI ID133173  
Good Scents IDNot Available
References
General References
  1. Villa-Ruano N, Pacheco-Hernandez Y, Zarate-Reyes JA, Cruz-Duran R, Lozoya-Gloria E: Volatile Composition and Biological Activities of the Leaf Essential Oil from Zanthoxylum limoncello Grown in Oaxaca, Mexico. Chem Biodivers. 2019 Feb;16(2):e1800498. doi: 10.1002/cbdv.201800498. Epub 2019  Jan 31. [PubMed:30512233  ] 
  2. LOTUS database [Link]