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Showing NP-Card for (7z)-pentadec-7-enal (NP0328737)

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Record Information
Version2.0
Created at2022-09-12 12:29:33 UTC
Updated at2022-09-12 12:29:34 UTC
NP-MRD IDNP0328737
Secondary Accession NumbersNone
Natural Product Identification
Common Name(7z)-pentadec-7-enal
Description(7Z)-pentadec-7-enal 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. (7z)-pentadec-7-enal is found in Cucumis sativus. Based on a literature review very few articles have been published on (7Z)-pentadec-7-enal.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0328737 ((7z)-pentadec-7-enal)


  Mrv1652309122214292D          

 16 15  0  0  0  0            999 V2000
   -1.8118    6.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8118    5.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974    5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829    3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    1.4289    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 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
  8  9  2  0  0  0  0
  9 10  1  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
 15 16  2  0  0  0  0
M  END
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3D MOL for NP0328737 ((7z)-pentadec-7-enal)

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3D SDF for NP0328737 ((7z)-pentadec-7-enal)

  Mrv1652309122214292D          

 16 15  0  0  0  0            999 V2000
   -1.8118    6.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8118    5.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974    5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829    3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    1.4289    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 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
  8  9  2  0  0  0  0
  9 10  1  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
 15 16  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0328737

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCC\C=C/CCCCCC=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16/h8-9,15H,2-7,10-14H2,1H3/b9-8-

> <INCHI_KEY>
VTWOMJUHHJACQO-HJWRWDBZSA-N

> <FORMULA>
C15H28O

> <MOLECULAR_WEIGHT>
224.388

> <EXACT_MASS>
224.214015522

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
29.825787701137784

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(7Z)-pentadec-7-enal

> <JCHEM_LOGP>
5.291476203666668

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.781787876997836

> <JCHEM_PKA_STRONGEST_BASIC>
-6.944306028766035

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
72.6738

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(7Z)-pentadec-7-enal

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0328737 ((7z)-pentadec-7-enal)
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PDB for NP0328737 ((7z)-pentadec-7-enal)
HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0      -3.382  11.907   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.382  10.367   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.048   9.597   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.048   8.057   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.715   7.287   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.715   5.747   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.619   4.977   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.619   3.437   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.953   2.667   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  O   UNK     0      11.288   3.437   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                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   30    0
END

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3D PDB for NP0328737 ((7z)-pentadec-7-enal)
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SMILES for NP0328737 ((7z)-pentadec-7-enal)
CCCCCCC\C=C/CCCCCC=O
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INCHI for NP0328737 ((7z)-pentadec-7-enal)
InChI=1S/C15H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16/h8-9,15H,2-7,10-14H2,1H3/b9-8-
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View in JSmol
SynonymsNot Available
Chemical FormulaC15H28O
Average Mass224.3880 Da
Monoisotopic Mass224.21402 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
CCCCCCC\C=C/CCCCCC=O
InChI Identifier
InChI=1S/C15H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16/h8-9,15H,2-7,10-14H2,1H3/b9-8-
InChI KeyVTWOMJUHHJACQO-HJWRWDBZSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Cucumis sativusLOTUS Database
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
    • 

  • Alpha-hydrogen 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
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 Compound73388219  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]