Showing NP-Card for trans-Tetra-dec-2-enoic acid (NP0334782)

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Record Information
Version2.0
Created at2024-09-10 19:56:19 UTC
Updated at2024-09-10 19:56:19 UTC
NP-MRD IDNP0334782
Secondary Accession NumbersNone
Natural Product Identification
Common Nametrans-Tetra-dec-2-enoic acid
DescriptionTrans-Tetra-dec-2-enoic acid belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. Trans-Tetra-dec-2-enoic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Trans-Tetra-dec-2-enoic acid exists in all eukaryotes, ranging from yeast to humans. Within humans, trans-tetra-dec-2-enoic acid participates in a number of enzymatic reactions. In particular, trans-tetra-dec-2-enoic acid can be biosynthesized from (R)-3-hydroxy-tetradecanoic acid; which is mediated by the enzyme fatty acid synthase. Dyhydrase domain. In addition, trans-tetra-dec-2-enoic acid can be converted into myristic acid; which is catalyzed by the enzyme fatty acid synthase. Enoyl reductase domain. In humans, trans-tetra-dec-2-enoic acid is involved in fatty acid biosynthesis.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0334782 (trans-Tetra-dec-2-enoic acid)

  Mrv0541 02241201182D          

 16 15  0  0  0  0            999 V2000
    9.3403   -6.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0548   -6.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7693   -6.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4837   -6.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1982   -6.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9127   -6.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6272   -6.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3417   -6.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0561   -6.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7706   -6.7547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0561   -5.5172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6259   -6.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9114   -6.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1969   -6.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4824   -6.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7679   -6.7547    0.0000 C   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  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
  1 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  1  0  0  0  0
M  END
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3D MOL for NP0334782 (trans-Tetra-dec-2-enoic acid)

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3D SDF for NP0334782 (trans-Tetra-dec-2-enoic acid)
  Mrv0541 02241201182D          

 16 15  0  0  0  0            999 V2000
    9.3403   -6.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0548   -6.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7693   -6.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4837   -6.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1982   -6.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9127   -6.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6272   -6.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3417   -6.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0561   -6.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7706   -6.7547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0561   -5.5172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6259   -6.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9114   -6.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1969   -6.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4824   -6.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7679   -6.7547    0.0000 C   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  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
  1 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  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0334782

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCC\C=C\C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h12-13H,2-11H2,1H3,(H,15,16)/b13-12+

> <INCHI_KEY>
IBYFOBGPNPINBU-OUKQBFOZSA-N

> <FORMULA>
C14H26O2

> <MOLECULAR_WEIGHT>
226.355

> <EXACT_MASS>
226.193280076

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
29.47028023167445

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-tetradec-2-enoic acid

> <ALOGPS_LOGP>
6.17

> <JCHEM_LOGP>
5.365268937333333

> <ALOGPS_LOGS>
-5.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.0255044264493

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
68.97489999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.54e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trans-2-tetradecenoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0334782 (trans-Tetra-dec-2-enoic acid)
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PDB for NP0334782 (trans-Tetra-dec-2-enoic acid)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      17.435 -11.839   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.769 -12.609   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      20.103 -11.839   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      21.436 -12.609   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      22.770 -11.839   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      24.104 -12.609   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      25.437 -11.839   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      26.771 -12.609   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      28.105 -11.839   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      29.438 -12.609   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      28.105 -10.299   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      16.102 -12.609   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.768 -11.839   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.434 -12.609   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.100 -11.839   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.767 -12.609   0.000  0.00  0.00           C+0
CONECT    1    2   12                                                       
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   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    1   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 NP0334782 (trans-Tetra-dec-2-enoic acid)
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SMILES for NP0334782 (trans-Tetra-dec-2-enoic acid)
CCCCCCCCCCC\C=C\C(O)=O
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INCHI for NP0334782 (trans-Tetra-dec-2-enoic acid)
InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h12-13H,2-11H2,1H3,(H,15,16)/b13-12+
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Synonyms
ValueSource
trans-Tetra-dec-2-enoateGenerator
(e)-2-Tetradecenoic acidChEBI
(e)-Tetradec-2-enoic acidChEBI
1-Tridecenylcarboxylic acidChEBI
14:1, N-12 transChEBI
Acide trans-2-tetradecenoiqueChEBI
acido trans-2-TetradecenoicoChEBI
C14:1, N-12 transChEBI
trans-2-TetradecensaeureChEBI
trans-Tetradec-2-enoic acidChEBI
(e)-2-TetradecenoateGenerator
(e)-Tetradec-2-enoateGenerator
1-TridecenylcarboxylateGenerator
trans-Tetradec-2-enoateGenerator
2-Tetradecenoic acid, (e)-isomerMeSH, HMDB
2-Tetradecenoic acidMeSH
Chemical FormulaC14H26O2
Average Mass226.3550 Da
Monoisotopic Mass226.19328 Da
IUPAC Name(2E)-tetradec-2-enoic acid
Traditional Nametrans-2-tetradecenoic acid
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCC\C=C\C(O)=O
InChI Identifier
InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h12-13H,2-11H2,1H3,(H,15,16)/b13-12+
InChI KeyIBYFOBGPNPINBU-OUKQBFOZSA-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 long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty acids and conjugates  
Direct ParentLong-chain fatty acids  
Alternative Parents
Substituents
  • Long-chain fatty acid
    • 

  • Unsaturated fatty acid
    • 

  • Straight chain fatty acid
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid
    • 

  • Carboxylic acid derivative
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • 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
logP6.17ALOGPS
logP5.37ChemAxon
logS-5.4ALOGPS
pKa (Strongest Acidic)5.03ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity68.97 m³·mol⁻¹ChemAxon
Polarizability29.47 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0010732  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB027879  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available