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Showing NP-Card for 3-Oxohexadecanoic acid glycerides (NP0338538)

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Record Information
Version2.0
Created at2024-09-11 15:56:41 UTC
Updated at2024-09-11 15:56:41 UTC
NP-MRD IDNP0338538
Secondary Accession NumbersNone
Natural Product Identification
Common Name3-Oxohexadecanoic acid glycerides
Description3-Oxohexadecanoic 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-Oxohexadecanoic acid glycerides is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, 3-Oxohexadecanoic acid glycerides has been detected, but not quantified in, milk and milk products. This could make 3-oxohexadecanoic acid glycerides a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338538 (3-Oxohexadecanoic acid glycerides)


  Mrv0541 02241221262D          

 25 23  0  0  0  0            999 V2000
   -6.1670   -0.3039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4525    0.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7381   -0.3039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0236    0.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3091   -0.3039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5947    0.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8802   -0.3039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1657    0.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4512   -0.3039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2632    0.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9777   -0.3039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6922    0.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4066   -0.3039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1211    0.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1211    0.9336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8356   -0.3039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5501    0.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5501    0.9336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2645   -0.3039    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.1004    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8149    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5294    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2438    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8149   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3860    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  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 20 25  1  0  0  0  0
M  CHG  1  19  -1
M  END
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3D MOL for NP0338538 (3-Oxohexadecanoic acid glycerides)

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3D SDF for NP0338538 (3-Oxohexadecanoic acid glycerides)

  Mrv0541 02241221262D          

 25 23  0  0  0  0            999 V2000
   -6.1670   -0.3039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4525    0.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7381   -0.3039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0236    0.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3091   -0.3039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5947    0.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8802   -0.3039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1657    0.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4512   -0.3039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2632    0.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9777   -0.3039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6922    0.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4066   -0.3039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1211    0.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1211    0.9336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8356   -0.3039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5501    0.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5501    0.9336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2645   -0.3039    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.1004    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8149    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5294    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2438    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8149   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3860    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  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 20 25  1  0  0  0  0
M  CHG  1  19  -1
M  END
> <DATABASE_ID>
NP0338538

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H30O3.C3H8O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15(17)14-16(18)19;4-1-3(6)2-5/h2-14H2,1H3,(H,18,19);3-6H,1-2H2/p-1

> <INCHI_KEY>
HHAVRMJJTUPTJX-UHFFFAOYSA-M

> <FORMULA>
C19H37O6

> <MOLECULAR_WEIGHT>
361.4935

> <EXACT_MASS>
361.259013916

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
33.71431331148954

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
1

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

> <JCHEM_LOGP>
5.589299416333334

> <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>
88.61389999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
glycerol 3-oxohexadecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0338538 (3-Oxohexadecanoic acid glycerides)
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PDB for NP0338538 (3-Oxohexadecanoic 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     -11.512  -0.567   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.178   0.203   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.844  -0.567   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.511   0.203   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.177  -0.567   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.843   0.203   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.510  -0.567   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.176   0.203   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.842  -0.567   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.491   0.203   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.825  -0.567   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.159   0.203   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.492  -0.567   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.826   0.203   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       5.826   1.743   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       7.160  -0.567   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.494   0.203   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       8.494   1.743   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       9.827  -0.567   0.000  0.00  0.00           O-1
HETATM   20  C   UNK     0      15.121   0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      16.454   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      17.788   0.770   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      19.122   0.000   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      16.454  -1.540   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      13.787   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                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   21   25                                                       
CONECT   21   20   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24   21                                                            
CONECT   25   20                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   46    0
END

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3D PDB for NP0338538 (3-Oxohexadecanoic acid glycerides)
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SMILES for NP0338538 (3-Oxohexadecanoic acid glycerides)
OCC(O)CO.CCCCCCCCCCCCCC(=O)CC([O-])=O
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INCHI for NP0338538 (3-Oxohexadecanoic acid glycerides)
InChI=1S/C16H30O3.C3H8O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15(17)14-16(18)19;4-1-3(6)2-5/h2-14H2,1H3,(H,18,19);3-6H,1-2H2/p-1
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View in JSmol
Synonyms
ValueSource
3-Oxohexadecanoate glyceridesGenerator
3-Oxohexadecanoic acid glycerideHMDB
FEMA 3769HMDB
Glycerol 3-oxohexadecanoateHMDB
Propane-1,2,3-triol 3-oxohexadecanoic acidGenerator
Chemical FormulaC19H37O6
Average Mass361.4935 Da
Monoisotopic Mass361.25901 Da
IUPAC Namepropane-1,2,3-triol 3-oxohexadecanoate
Traditional Nameglycerol 3-oxohexadecanoate
CAS Registry NumberNot Available
SMILES
OCC(O)CO.CCCCCCCCCCCCCC(=O)CC([O-])=O
InChI Identifier
InChI=1S/C16H30O3.C3H8O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15(17)14-16(18)19;4-1-3(6)2-5/h2-14H2,1H3,(H,18,19);3-6H,1-2H2/p-1
InChI KeyHHAVRMJJTUPTJX-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
logP5.59ChemAxon
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 Count16ChemAxon
Refractivity88.61 m³·mol⁻¹ChemAxon
Polarizability33.71 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0039849  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB019504  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound25080120  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available