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Showing NP-Card for 3-Oxotetradecanoic acid glycerides (NP0338541)

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Record Information
Version2.0
Created at2024-09-11 15:57:26 UTC
Updated at2024-09-11 15:57:26 UTC
NP-MRD IDNP0338541
Secondary Accession NumbersNone
Natural Product Identification
Common Name3-Oxotetradecanoic acid glycerides
Description3-Oxotetradecanoic acid glycerides 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. 3-Oxotetradecanoic acid glycerides is an extremely weak basic (essentially neutral) compound (based on its pKa). 3-Oxotetradecanoic acid glycerides is an odorless tasting compound. Outside of the human body, 3-Oxotetradecanoic acid glycerides has been detected, but not quantified in, milk and milk products. This could make 3-oxotetradecanoic acid glycerides a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338541 (3-Oxotetradecanoic acid glycerides)


  Mrv0541 02241221272D          

 23 21  0  0  0  0            999 V2000
   -5.4216   -0.3154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7071    0.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9926   -0.3154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2782    0.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5637   -0.3154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8492    0.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1347   -0.3154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4203    0.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2942   -0.3154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0087    0.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7231   -0.3154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4376    0.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4376    0.9221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1521   -0.3154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8665    0.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8665    0.9221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5810   -0.3154    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.4169    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1314    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8459    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5603    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1314   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7024    0.0000    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  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 18 23  1  0  0  0  0
M  CHG  1  17  -1
M  END
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3D MOL for NP0338541 (3-Oxotetradecanoic acid glycerides)

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3D SDF for NP0338541 (3-Oxotetradecanoic acid glycerides)

  Mrv0541 02241221272D          

 23 21  0  0  0  0            999 V2000
   -5.4216   -0.3154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7071    0.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9926   -0.3154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2782    0.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5637   -0.3154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8492    0.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1347   -0.3154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4203    0.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2942   -0.3154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0087    0.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7231   -0.3154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4376    0.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4376    0.9221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1521   -0.3154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8665    0.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8665    0.9221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5810   -0.3154    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.4169    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1314    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8459    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5603    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1314   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7024    0.0000    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  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 18 23  1  0  0  0  0
M  CHG  1  17  -1
M  END
> <DATABASE_ID>
NP0338541

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC(O)CO.CCCCCCCCCCCC(=O)CC([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H26O3.C3H8O3/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14(16)17;4-1-3(6)2-5/h2-12H2,1H3,(H,16,17);3-6H,1-2H2/p-1

> <INCHI_KEY>
OBUIJXGSLHKGIH-UHFFFAOYSA-M

> <FORMULA>
C17H33O6

> <MOLECULAR_WEIGHT>
333.4403

> <EXACT_MASS>
333.227713788

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
29.452462662345035

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
propane-1,2,3-triol 3-oxotetradecanoate

> <JCHEM_LOGP>
4.700162086333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.053950588383103

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.442108390075651

> <JCHEM_PKA_STRONGEST_BASIC>
-7.537532992598466

> <JCHEM_POLAR_SURFACE_AREA>
57.2

> <JCHEM_REFRACTIVITY>
79.4119

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
glycerol 3-oxotetradecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0338541 (3-Oxotetradecanoic acid glycerides)
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PDB for NP0338541 (3-Oxotetradecanoic acid glycerides)
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     -10.120  -0.589   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.787   0.181   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.453  -0.589   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.119   0.181   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.786  -0.589   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.452   0.181   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.118  -0.589   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.785   0.181   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.549  -0.589   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.883   0.181   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.216  -0.589   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.550   0.181   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.550   1.721   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       5.884  -0.589   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.217   0.181   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       7.217   1.721   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       8.551  -0.589   0.000  0.00  0.00           O-1
HETATM   18  C   UNK     0      13.845   0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      15.179   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      16.512   0.770   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      17.846   0.000   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      15.179  -1.540   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      12.511   0.000   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   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   19   23                                                       
CONECT   19   18   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22   19                                                            
CONECT   23   18                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   42    0
END

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3D PDB for NP0338541 (3-Oxotetradecanoic acid glycerides)
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SMILES for NP0338541 (3-Oxotetradecanoic acid glycerides)
OCC(O)CO.CCCCCCCCCCCC(=O)CC([O-])=O
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INCHI for NP0338541 (3-Oxotetradecanoic acid glycerides)
InChI=1S/C14H26O3.C3H8O3/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14(16)17;4-1-3(6)2-5/h2-12H2,1H3,(H,16,17);3-6H,1-2H2/p-1
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Synonyms
ValueSource
3-Oxotetradecanoate glyceridesGenerator
3-Oxotetradecanoic acid glycerideHMDB
FEMA 3772HMDB
Glycerol 3-oxotetradecanoateHMDB
Propane-1,2,3-triol 3-oxotetradecanoic acidGenerator
Chemical FormulaC17H33O6
Average Mass333.4403 Da
Monoisotopic Mass333.22771 Da
IUPAC Namepropane-1,2,3-triol 3-oxotetradecanoate
Traditional Nameglycerol 3-oxotetradecanoate
CAS Registry NumberNot Available
SMILES
OCC(O)CO.CCCCCCCCCCCC(=O)CC([O-])=O
InChI Identifier
InChI=1S/C14H26O3.C3H8O3/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14(16)17;4-1-3(6)2-5/h2-12H2,1H3,(H,16,17);3-6H,1-2H2/p-1
InChI KeyOBUIJXGSLHKGIH-UHFFFAOYSA-M
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
    • 

  • Beta-keto acid
    • 

  • Keto fatty acid
    • 

  • Keto acid
    • 

  • 1,3-dicarbonyl compound
    • 

  • Sugar alcohol
    • 

  • Ketone
    • 

  • Carboxylic acid derivative
    • 

  • Carboxylic acid
    • 

  • Polyol
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Organic oxygen compound
    • 

  • Carbonyl group
    • 

  • Organooxygen compound
    • 

  • Organic anion
    • 

  • Aliphatic acyclic compound
Molecular FrameworkNot Available
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
logP4.7ChemAxon
pKa (Strongest Acidic)4.44ChemAxon
pKa (Strongest Basic)-7.5ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area57.2 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity79.41 m³·mol⁻¹ChemAxon
Polarizability29.45 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0039848  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB019503  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound25080122  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available