Np mrd loader

Showing NP-Card for (2E,4Z,7Z)-2,4,7-Tridecatrienal (NP0336865)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2024-09-11 08:11:49 UTC
Updated at2024-09-11 08:11:50 UTC
NP-MRD IDNP0336865
Secondary Accession NumbersNone
Natural Product Identification
Common Name(2E,4Z,7Z)-2,4,7-Tridecatrienal
Description(2E,4Z,7Z)-2,4,7-Tridecatrienal, also known as 2-trans, 4-cis, 7-cis-tridecatrienal or (e,Z,Z)-trideca-2,4,7-trienal, 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, (2E,4Z,7Z)-2,4,7-tridecatrienal is considered to be a fatty aldehyde lipid molecule (2E,4Z,7Z)-2,4,7-Tridecatrienal is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral (2E,4Z,7Z)-2,4,7-Tridecatrienal is a citrus peel, fatty, and fruity tasting compound. Outside of the human body,.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0336865 ((2E,4Z,7Z)-2,4,7-Tridecatrienal)


  Mrv0541 05061307112D          

 14 13  0  0  0  0            999 V2000
   -0.1914   -0.7145    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
    1.2375   -0.7145    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
    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
    4.0954   -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
    3.3809    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    3.8230    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  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
M  END
Download

3D MOL for NP0336865 ((2E,4Z,7Z)-2,4,7-Tridecatrienal)

Download
3D SDF for NP0336865 ((2E,4Z,7Z)-2,4,7-Tridecatrienal)

  Mrv0541 05061307112D          

 14 13  0  0  0  0            999 V2000
   -0.1914   -0.7145    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
    1.2375   -0.7145    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
    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
    4.0954   -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
    3.3809    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    3.8230    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  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0336865

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H20O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h6-7,9-13H,2-5,8H2,1H3/b7-6-,10-9+,12-11+

> <INCHI_KEY>
BIXIZZVISIZZDM-DFHZKIAOSA-N

> <FORMULA>
C13H20O

> <MOLECULAR_WEIGHT>
192.2973

> <EXACT_MASS>
192.151415262

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
23.88660561534033

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E,4E,7Z)-trideca-2,4,7-trienal

> <ALOGPS_LOGP>
5.09

> <JCHEM_LOGP>
4.038240706666667

> <ALOGPS_LOGS>
-5.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.147747757008084

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
65.68169999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.76e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4E,7Z)-trideca-2,4,7-trienal

> <JCHEM_VEBER_RULE>
1

$$$$

Download
3D-SDF for NP0336865 ((2E,4Z,7Z)-2,4,7-Tridecatrienal)
Download
PDB for NP0336865 ((2E,4Z,7Z)-2,4,7-Tridecatrienal)
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      -0.357  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.976  -2.104   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.644  -2.104   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.977  -1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.311  -2.104   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.645  -1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.645   0.206   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.311   0.976   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.311   2.516   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.977   3.286   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.977   4.826   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.644   5.596   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       3.644   7.136   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                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

Download
3D PDB for NP0336865 ((2E,4Z,7Z)-2,4,7-Tridecatrienal)
Download
SMILES for NP0336865 ((2E,4Z,7Z)-2,4,7-Tridecatrienal)
CCCCC\C=C/C\C=C\C=C\C=O
Download
INCHI for NP0336865 ((2E,4Z,7Z)-2,4,7-Tridecatrienal)
InChI=1S/C13H20O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h6-7,9-13H,2-5,8H2,1H3/b7-6-,10-9+,12-11+
Download
View in JSmol
Synonyms
ValueSource
(e,Z,Z)-2,4,7-TridecatrienalHMDB
(e,Z,Z)-Trideca-2,4,7-trienalHMDB
2-trans, 4-cis, 7-cis-TridecatrienalHMDB
2-trans,4-cis,7-cis-TridecatrienalHMDB
FEMA 3638HMDB
trans,cis,cis-2,4,7-TridecatrienalHMDB
Chemical FormulaC13H20O
Average Mass192.2973 Da
Monoisotopic Mass192.15142 Da
IUPAC Name(2E,4E,7Z)-trideca-2,4,7-trienal
Traditional Name(2E,4E,7Z)-trideca-2,4,7-trienal
CAS Registry NumberNot Available
SMILES
CCCCC\C=C/C\C=C\C=C\C=O
InChI Identifier
InChI=1S/C13H20O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h6-7,9-13H,2-5,8H2,1H3/b7-6-,10-9+,12-11+
InChI KeyBIXIZZVISIZZDM-DFHZKIAOSA-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
logP5.09ALOGPS
logP4.04ChemAxon
logS-5ALOGPS
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity65.68 m³·mol⁻¹ChemAxon
Polarizability23.89 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0033545  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB011608  
KNApSAcK IDNot Available
Chemspider ID4934666  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6429289  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References