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Showing NP-Card for octadeca-2,9,11,13,15-pentaenal (NP0320907)

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Record Information
Version2.0
Created at2022-09-11 22:49:01 UTC
Updated at2022-09-11 22:49:01 UTC
NP-MRD IDNP0320907
Secondary Accession NumbersNone
Natural Product Identification
Common Nameoctadeca-2,9,11,13,15-pentaenal
DescriptionOctadeca-2,9,11,13,15-pentaenal belongs to the class of organic compounds known as fatty aldehydes. These are long chain aldehydes with a chain of at least 12 carbon atoms. Octadeca-2,9,11,13,15-pentaenal is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0320907 (octadeca-2,9,11,13,15-pentaenal)


  Mrv1533004171503132D          

 19 18  0  0  0  0            999 V2000
   -1.0974    7.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974    6.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829    6.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829    5.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  4  0  0  0
  3  4  2  0  0  0  0
  5  4  1  4  0  0  0
  5  6  2  0  0  0  0
  7  6  1  4  0  0  0
  7  8  2  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  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  4  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
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3D MOL for NP0320907 (octadeca-2,9,11,13,15-pentaenal)

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3D SDF for NP0320907 (octadeca-2,9,11,13,15-pentaenal)

  Mrv1533004171503132D          

 19 18  0  0  0  0            999 V2000
   -1.0974    7.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974    6.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829    6.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829    5.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  4  0  0  0
  3  4  2  0  0  0  0
  5  4  1  4  0  0  0
  5  6  2  0  0  0  0
  7  6  1  4  0  0  0
  7  8  2  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  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  4  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0320907

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC=CC=CC=CC=CCCCCCC=CC=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h3-10,16-18H,2,11-15H2,1H3

> <INCHI_KEY>
ABCBBMZSTXBGMW-UHFFFAOYSA-N

> <FORMULA>
C18H26O

> <MOLECULAR_WEIGHT>
258.405

> <EXACT_MASS>
258.198365457

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
34.10053887035099

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
octadeca-2,9,11,13,15-pentaenal

> <ALOGPS_LOGP>
6.25

> <JCHEM_LOGP>
5.537240718333334

> <ALOGPS_LOGS>
-6.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.203794239262421

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
90.9199

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.76e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
octadeca-2,9,11,13,15-pentaenal

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0320907 (octadeca-2,9,11,13,15-pentaenal)
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PDB for NP0320907 (octadeca-2,9,11,13,15-pentaenal)
HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      -2.048  14.217   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.048  12.677   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.715  11.907   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.715  10.367   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.619   9.597   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.619   8.057   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.953   7.287   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.953   5.747   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.286   4.977   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.288   3.437   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.622   2.667   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.956   3.437   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      15.289   2.667   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   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   36    0
END

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3D PDB for NP0320907 (octadeca-2,9,11,13,15-pentaenal)
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SMILES for NP0320907 (octadeca-2,9,11,13,15-pentaenal)
CCC=CC=CC=CC=CCCCCCC=CC=O
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INCHI for NP0320907 (octadeca-2,9,11,13,15-pentaenal)
InChI=1S/C18H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h3-10,16-18H,2,11-15H2,1H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC18H26O
Average Mass258.4050 Da
Monoisotopic Mass258.19837 Da
IUPAC Nameoctadeca-2,9,11,13,15-pentaenal
Traditional Nameoctadeca-2,9,11,13,15-pentaenal
CAS Registry NumberNot Available
SMILES
CCC=CC=CC=CC=CCCCCCC=CC=O
InChI Identifier
InChI=1S/C18H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h3-10,16-18H,2,11-15H2,1H3
InChI KeyABCBBMZSTXBGMW-UHFFFAOYSA-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 fatty aldehydes. These are long chain aldehydes with a chain of at least 12 carbon atoms.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty aldehydes  
Direct ParentFatty aldehydes  
Alternative Parents
Substituents
  • Fatty aldehyde
    • 

  • Enal
    • 

  • Alpha,beta-unsaturated aldehyde
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Aldehyde
    • 

  • 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
logP6.25ALOGPS
logP5.54ChemAxon
logS-6.2ALOGPS
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity90.92 m³·mol⁻¹ChemAxon
Polarizability34.1 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
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 Compound85899134  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]