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Showing NP-Card for 3-Oxodecanoic acid glycerides (NP0338501)

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Record Information
Version2.0
Created at2024-09-11 15:46:51 UTC
Updated at2024-09-11 15:46:51 UTC
NP-MRD IDNP0338501
Secondary Accession NumbersNone
Natural Product Identification
Common Name3-Oxodecanoic acid glycerides
Description3-Oxodecanoic acid glycerides belongs to the class of organic compounds known as medium-chain keto acids and derivatives. These are keto acids with a 6 to 12 carbon atoms long side chain. 3-Oxodecanoic acid glycerides is an extremely weak basic (essentially neutral) compound (based on its pKa). 3-Oxodecanoic acid glycerides is a mild and fatty tasting compound. Outside of the human body, 3-Oxodecanoic acid glycerides has been detected, but not quantified in, milk and milk products. This could make 3-oxodecanoic acid glycerides a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338501 (3-Oxodecanoic acid glycerides)


  Mrv0541 02241221142D          

 19 17  0  0  0  0            999 V2000
   -3.9021   -0.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1876    0.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4732   -0.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7587    0.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0442   -0.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3298    0.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3847   -0.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0992    0.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0992    0.8885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8137   -0.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5281    0.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5281    0.8885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2426   -0.3490    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0785    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7930    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5074    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2219    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7930   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3640    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  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  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
 15 18  1  0  0  0  0
 14 19  1  0  0  0  0
M  CHG  1  13  -1
M  END
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3D MOL for NP0338501 (3-Oxodecanoic acid glycerides)

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3D SDF for NP0338501 (3-Oxodecanoic acid glycerides)

  Mrv0541 02241221142D          

 19 17  0  0  0  0            999 V2000
   -3.9021   -0.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1876    0.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4732   -0.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7587    0.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0442   -0.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3298    0.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3847   -0.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0992    0.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0992    0.8885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8137   -0.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5281    0.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5281    0.8885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2426   -0.3490    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0785    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7930    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5074    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2219    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7930   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3640    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  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  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
 15 18  1  0  0  0  0
 14 19  1  0  0  0  0
M  CHG  1  13  -1
M  END
> <DATABASE_ID>
NP0338501

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H18O3.C3H8O3/c1-2-3-4-5-6-7-9(11)8-10(12)13;4-1-3(6)2-5/h2-8H2,1H3,(H,12,13);3-6H,1-2H2/p-1

> <INCHI_KEY>
CJVZCBQCJRTPTD-UHFFFAOYSA-M

> <FORMULA>
C13H25O6

> <MOLECULAR_WEIGHT>
277.334

> <EXACT_MASS>
277.165113532

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
20.983527795096066

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
1

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

> <JCHEM_LOGP>
2.921887426333332

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.05395058844839

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.442108390075651

> <JCHEM_PKA_STRONGEST_BASIC>
-7.537532992598363

> <JCHEM_POLAR_SURFACE_AREA>
57.2

> <JCHEM_REFRACTIVITY>
61.00790000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
glycerol 3-oxodecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0338501 (3-Oxodecanoic acid glycerides)
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PDB for NP0338501 (3-Oxodecanoic 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      -7.284  -0.651   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.950   0.119   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.617  -0.651   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.283   0.119   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.949  -0.651   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.616   0.119   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.718  -0.651   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.052   0.119   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.052   1.659   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       3.386  -0.651   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.719   0.119   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.719   1.659   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       6.053  -0.651   0.000  0.00  0.00           O-1
HETATM   14  C   UNK     0      11.347   0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.680   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.014   0.770   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      15.348   0.000   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      12.680  -1.540   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      10.013   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   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14   15   19                                                       
CONECT   15   14   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18   15                                                            
CONECT   19   14                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   34    0
END

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3D PDB for NP0338501 (3-Oxodecanoic acid glycerides)
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SMILES for NP0338501 (3-Oxodecanoic acid glycerides)
OCC(O)CO.CCCCCCCC(=O)CC([O-])=O
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INCHI for NP0338501 (3-Oxodecanoic acid glycerides)
InChI=1S/C10H18O3.C3H8O3/c1-2-3-4-5-6-7-9(11)8-10(12)13;4-1-3(6)2-5/h2-8H2,1H3,(H,12,13);3-6H,1-2H2/p-1
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Synonyms
ValueSource
3-Oxodecanoate glyceridesGenerator
3-Oxodecanoic acid glycerideHMDB
FEMA 3767HMDB
Glycerol 3-oxodecanoateHMDB
Propane-1,2,3-triol 3-oxodecanoic acidGenerator
Chemical FormulaC13H25O6
Average Mass277.3340 Da
Monoisotopic Mass277.16511 Da
IUPAC Namepropane-1,2,3-triol 3-oxodecanoate
Traditional Nameglycerol 3-oxodecanoate
CAS Registry NumberNot Available
SMILES
OCC(O)CO.CCCCCCCC(=O)CC([O-])=O
InChI Identifier
InChI=1S/C10H18O3.C3H8O3/c1-2-3-4-5-6-7-9(11)8-10(12)13;4-1-3(6)2-5/h2-8H2,1H3,(H,12,13);3-6H,1-2H2/p-1
InChI KeyCJVZCBQCJRTPTD-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 medium-chain keto acids and derivatives. These are keto acids with a 6 to 12  carbon atoms long side chain.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassKeto acids and derivatives  
Sub ClassMedium-chain keto acids and derivatives  
Direct ParentMedium-chain keto acids and derivatives  
Alternative Parents
Substituents
  • Medium-chain keto acid
    • 

  • Beta-keto acid
    • 

  • 1,3-dicarbonyl compound
    • 

  • Sugar alcohol
    • 

  • Ketone
    • 

  • Carboxylic acid derivative
    • 

  • Carboxylic acid
    • 

  • Polyol
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Organic oxygen compound
    • 

  • Carbonyl group
    • 

  • Organooxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • 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
logP2.92ChemAxon
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 Count10ChemAxon
Refractivity61.01 m³·mol⁻¹ChemAxon
Polarizability20.98 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0039846  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB019501  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound25080119  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available