Np mrd loader

Showing NP-Card for (Z)-8-Tetradecenal (NP0338380)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2024-09-11 15:09:36 UTC
Updated at2024-09-11 15:09:36 UTC
NP-MRD IDNP0338380
Secondary Accession NumbersNone
Natural Product Identification
Common Name(Z)-8-Tetradecenal
Description(Z)-8-Tetradecenal, also known as tetradec-9-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. Thus, (Z)-8-tetradecenal is considered to be a fatty aldehyde lipid molecule (Z)-8-Tetradecenal is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral (Z)-8-Tetradecenal is a citrus and fruity tasting compound. Outside of the human body,.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0338380 ((Z)-8-Tetradecenal)


  Mrv0541 05061306322D          

 15 14  0  0  0  0            999 V2000
   -1.2888    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5743    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1401    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
M  END
Download

3D MOL for NP0338380 ((Z)-8-Tetradecenal)

Download
3D SDF for NP0338380 ((Z)-8-Tetradecenal)

  Mrv0541 05061306322D          

 15 14  0  0  0  0            999 V2000
   -1.2888    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5743    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1401    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0338380

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCC\C=C\CCCCCCCC=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h5-6,14H,2-4,7-13H2,1H3/b6-5+

> <INCHI_KEY>
ANJAOCICJSRZSR-AATRIKPKSA-N

> <FORMULA>
C14H26O

> <MOLECULAR_WEIGHT>
210.3556

> <EXACT_MASS>
210.198365454

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
28.158972776286706

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(9E)-tetradec-9-enal

> <ALOGPS_LOGP>
6.03

> <JCHEM_LOGP>
4.846907538666668

> <ALOGPS_LOGS>
-5.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.55551183539798

> <JCHEM_PKA_STRONGEST_BASIC>
-6.94430599953159

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
68.07279999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.42e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(9E)-tetradec-9-enal

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0338380 ((Z)-8-Tetradecenal)
Download
PDB for NP0338380 ((Z)-8-Tetradecenal)
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      -2.406   4.771   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.072   4.001   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.262   4.771   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.595   4.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.929   4.771   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.263   4.001   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.596   4.771   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.264   4.771   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.597   4.001   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.931   4.771   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.265   4.001   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.598   4.771   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.932   4.001   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      16.266   4.771   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                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   28    0
END

Download
3D PDB for NP0338380 ((Z)-8-Tetradecenal)
Download
SMILES for NP0338380 ((Z)-8-Tetradecenal)
CCCC\C=C\CCCCCCCC=O
Download
INCHI for NP0338380 ((Z)-8-Tetradecenal)
InChI=1S/C14H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h5-6,14H,2-4,7-13H2,1H3/b6-5+
Download
View in JSmol
Synonyms
ValueSource
Tetradec-9-enalHMDB
Chemical FormulaC14H26O
Average Mass210.3556 Da
Monoisotopic Mass210.19837 Da
IUPAC Name(9E)-tetradec-9-enal
Traditional Name(9E)-tetradec-9-enal
CAS Registry NumberNot Available
SMILES
CCCC\C=C\CCCCCCCC=O
InChI Identifier
InChI=1S/C14H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h5-6,14H,2-4,7-13H2,1H3/b6-5+
InChI KeyANJAOCICJSRZSR-AATRIKPKSA-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
    • 

  • Alpha-hydrogen aldehyde
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Aldehyde
    • 

  • 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
logP6.03ALOGPS
logP4.85ChemAxon
logS-5.8ALOGPS
pKa (Strongest Acidic)15.56ChemAxon
pKa (Strongest Basic)-6.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity68.07 m³·mol⁻¹ChemAxon
Polarizability28.16 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0032526  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB010377  
KNApSAcK IDNot Available
Chemspider ID4446489  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5283368  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References