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Showing NP-Card for 12-Tridecene-4,6,8,10-tetraynal (NP0336072)

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Record Information
Version2.0
Created at2024-09-11 04:36:37 UTC
Updated at2024-09-11 04:36:37 UTC
NP-MRD IDNP0336072
Secondary Accession NumbersNone
Natural Product Identification
Common Name12-Tridecene-4,6,8,10-tetraynal
Description12-Tridecene-4,6,8,10-tetraynal 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. 12-Tridecene-4,6,8,10-tetraynal is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, 12-Tridecene-4,6,8,10-tetraynal has been detected, but not quantified in, green vegetables. This could make 12-tridecene-4,6,8,10-tetraynal a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0336072 (12-Tridecene-4,6,8,10-tetraynal)


  Mrv0541 05061310442D          

 14 13  0  0  0  0            999 V2000
    7.0125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    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
   -2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  3  0  0  0  0
  5  4  1  0  0  0  0
  6  5  3  0  0  0  0
  7  6  1  0  0  0  0
  8  7  3  0  0  0  0
  9  8  1  0  0  0  0
 10  9  3  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  2  0  0  0  0
M  END
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3D MOL for NP0336072 (12-Tridecene-4,6,8,10-tetraynal)

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3D SDF for NP0336072 (12-Tridecene-4,6,8,10-tetraynal)

  Mrv0541 05061310442D          

 14 13  0  0  0  0            999 V2000
    7.0125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    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
   -2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  3  0  0  0  0
  5  4  1  0  0  0  0
  6  5  3  0  0  0  0
  7  6  1  0  0  0  0
  8  7  3  0  0  0  0
  9  8  1  0  0  0  0
 10  9  3  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  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0336072

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C=CC#CC#CC#CC#CCCC=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H8O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h2,13H,1,11-12H2

> <INCHI_KEY>
OFXBKGMSUXMAMD-UHFFFAOYSA-N

> <FORMULA>
C13H8O

> <MOLECULAR_WEIGHT>
180.202

> <EXACT_MASS>
180.057514878

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
21.52030670800788

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
tridec-12-en-4,6,8,10-tetraynal

> <ALOGPS_LOGP>
3.79

> <JCHEM_LOGP>
2.7990992026666666

> <ALOGPS_LOGS>
-4.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.740592099968122

> <JCHEM_PKA_STRONGEST_BASIC>
-6.965642296073393

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
59.8449

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tridec-12-en-4,6,8,10-tetraynal

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0336072 (12-Tridecene-4,6,8,10-tetraynal)
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PDB for NP0336072 (12-Tridecene-4,6,8,10-tetraynal)
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      13.090   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.320   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.780   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.240   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.700   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.160   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.620   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.080   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.540   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.310  -1.334   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.850  -1.334   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -4.620  -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                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

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3D PDB for NP0336072 (12-Tridecene-4,6,8,10-tetraynal)
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SMILES for NP0336072 (12-Tridecene-4,6,8,10-tetraynal)
C=CC#CC#CC#CC#CCCC=O
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INCHI for NP0336072 (12-Tridecene-4,6,8,10-tetraynal)
InChI=1S/C13H8O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h2,13H,1,11-12H2
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View in JSmol
SynonymsNot Available
Chemical FormulaC13H8O
Average Mass180.2020 Da
Monoisotopic Mass180.05751 Da
IUPAC Nametridec-12-en-4,6,8,10-tetraynal
Traditional Nametridec-12-en-4,6,8,10-tetraynal
CAS Registry NumberNot Available
SMILES
C=CC#CC#CC#CC#CCCC=O
InChI Identifier
InChI=1S/C13H8O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h2,13H,1,11-12H2
InChI KeyOFXBKGMSUXMAMD-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
    • 

  • 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
logP3.79ALOGPS
logP2.8ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)14.74ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity59.84 m³·mol⁻¹ChemAxon
Polarizability21.52 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0038915  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB018379  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound85775343  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References