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Showing NP-Card for fecapentaene-14 (NP0304328)

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Record Information
Version2.0
Created at2022-09-10 19:20:51 UTC
Updated at2022-09-10 19:20:51 UTC
NP-MRD IDNP0304328
Secondary Accession NumbersNone
Natural Product Identification
Common Namefecapentaene-14
DescriptionFecapentaene-14, also known as GTPE, belongs to the class of organic compounds known as glycerol vinyl ethers. These are lipids containing a vinyl ether derivative of glycerol. Thus, fecapentaene-14 is considered to be a monoradylglycerol. fecapentaene-14 is found in Homo sapiens. Based on a literature review very few articles have been published on Fecapentaene-14.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0304328 (fecapentaene-14)


  Mrv1652309102221202D          

 20 19  0  0  1  0            999 V2000
   -9.4796    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7651    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0506    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3362    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6217    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9072    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1927    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4783    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7638    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0493    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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 O   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  1  0  0  0  0  0  0  0  0  0
    1.9520    1.9520    0.0000 O   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 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  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
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3D MOL for NP0304328 (fecapentaene-14)

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3D SDF for NP0304328 (fecapentaene-14)

  Mrv1652309102221202D          

 20 19  0  0  1  0            999 V2000
   -9.4796    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7651    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0506    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3362    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6217    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9072    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1927    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4783    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7638    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0493    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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 O   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  1  0  0  0  0  0  0  0  0  0
    1.9520    1.9520    0.0000 O   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 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  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0304328

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCC\C=C\C=C\C=C\C=C\C=C\OC[C@@H](O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C17H26O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20-16-17(19)15-18/h5-14,17-19H,2-4,15-16H2,1H3/b6-5+,8-7+,10-9+,12-11+,14-13+/t17-/m0/s1

> <INCHI_KEY>
UCSSTHOWGCFAPL-XQICVRGGSA-N

> <FORMULA>
C17H26O3

> <MOLECULAR_WEIGHT>
278.392

> <EXACT_MASS>
278.188194697

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
35.20493911414361

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-3-[(1E,3E,5E,7E,9E)-tetradeca-1,3,5,7,9-pentaen-1-yloxy]propane-1,2-diol

> <JCHEM_LOGP>
3.1379905640000008

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.562618797053439

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.625664818142969

> <JCHEM_PKA_STRONGEST_BASIC>
-2.968597927262448

> <JCHEM_POLAR_SURFACE_AREA>
49.69

> <JCHEM_REFRACTIVITY>
89.71039999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-[(1E,3E,5E,7E,9E)-tetradeca-1,3,5,7,9-pentaen-1-yloxy]propane-1,2-diol

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0304328 (fecapentaene-14)
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PDB for NP0304328 (fecapentaene-14)
HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0     -17.695   2.104   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -16.362   1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -15.028   2.104   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -13.694   1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -12.360   2.104   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -11.027   1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -9.693   2.104   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -8.359   1.334   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -7.026   2.104   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.692   1.334   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.358   2.104   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.025   1.334   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.691   2.104   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.357   1.334   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.976   2.104   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       3.644   3.644   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       4.977   1.334   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       6.311   2.104   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   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   38    0
END

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3D PDB for NP0304328 (fecapentaene-14)
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SMILES for NP0304328 (fecapentaene-14)
CCCC\C=C\C=C\C=C\C=C\C=C\OC[C@@H](O)CO
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INCHI for NP0304328 (fecapentaene-14)
InChI=1S/C17H26O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20-16-17(19)15-18/h5-14,17-19H,2-4,15-16H2,1H3/b6-5+,8-7+,10-9+,12-11+,14-13+/t17-/m0/s1
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Synonyms
ValueSource
1-(1-Glycero)tetradeca-1,3,5,7,9-pentaeneMeSH
GTPEMeSH
Chemical FormulaC17H26O3
Average Mass278.3920 Da
Monoisotopic Mass278.18819 Da
IUPAC Name(2S)-3-[(1E,3E,5E,7E,9E)-tetradeca-1,3,5,7,9-pentaen-1-yloxy]propane-1,2-diol
Traditional Name(2S)-3-[(1E,3E,5E,7E,9E)-tetradeca-1,3,5,7,9-pentaen-1-yloxy]propane-1,2-diol
CAS Registry NumberNot Available
SMILES
CCCC\C=C\C=C\C=C\C=C\C=C\OC[C@@H](O)CO
InChI Identifier
InChI=1S/C17H26O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20-16-17(19)15-18/h5-14,17-19H,2-4,15-16H2,1H3/b6-5+,8-7+,10-9+,12-11+,14-13+/t17-/m0/s1
InChI KeyUCSSTHOWGCFAPL-XQICVRGGSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Homo sapiensLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as glycerol vinyl ethers. These are lipids containing a vinyl ether derivative of glycerol.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassGlycerolipids  
Sub ClassGlycerol vinyl ethers  
Direct ParentGlycerol vinyl ethers  
Alternative Parents
Substituents
  • Glycerol vinyl ether
    • 

  • Monoradylglycerol
    • 

  • Secondary alcohol
    • 

  • 1,2-diol
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Primary alcohol
    • 

  • Organooxygen compound
    • 

  • Alcohol
    • 

  • 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
logP3.14ChemAxon
pKa (Strongest Acidic)13.63ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area49.69 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity89.71 m³·mol⁻¹ChemAxon
Polarizability35.2 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID4941939  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6437375  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]