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Showing NP-Card for 3-Oxooctanoic acid glycerides (NP0338434)

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Record Information
Version2.0
Created at2024-09-11 15:27:47 UTC
Updated at2024-09-11 15:27:47 UTC
NP-MRD IDNP0338434
Secondary Accession NumbersNone
Natural Product Identification
Common Name3-Oxooctanoic acid glycerides
Description3-Oxooctanoic 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-Oxooctanoic acid glycerides is an extremely weak basic (essentially neutral) compound (based on its pKa). 3-Oxooctanoic acid glycerides is a mild and fatty tasting compound. Outside of the human body, 3-Oxooctanoic acid glycerides has been detected, but not quantified in, milk and milk products. This could make 3-oxooctanoic acid glycerides a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338434 (3-Oxooctanoic acid glycerides)


  Mrv0541 02241220592D          

 17 15  0  0  0  0            999 V2000
   -3.1177   -0.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4032    0.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6887   -0.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9743    0.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2598   -0.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4547    0.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4547    0.8625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1691   -0.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8836    0.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8836    0.8625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.3750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.4340    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1484    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8629    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5774    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1484   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7195    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  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  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
 13 16  1  0  0  0  0
 12 17  1  0  0  0  0
M  CHG  1  11  -1
M  END
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3D MOL for NP0338434 (3-Oxooctanoic acid glycerides)

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3D SDF for NP0338434 (3-Oxooctanoic acid glycerides)

  Mrv0541 02241220592D          

 17 15  0  0  0  0            999 V2000
   -3.1177   -0.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4032    0.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6887   -0.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9743    0.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2598   -0.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4547    0.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4547    0.8625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1691   -0.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8836    0.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8836    0.8625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.3750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.4340    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1484    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8629    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5774    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1484   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7195    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  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  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
 13 16  1  0  0  0  0
 12 17  1  0  0  0  0
M  CHG  1  11  -1
M  END
> <DATABASE_ID>
NP0338434

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H14O3.C3H8O3/c1-2-3-4-5-7(9)6-8(10)11;4-1-3(6)2-5/h2-6H2,1H3,(H,10,11);3-6H,1-2H2/p-1

> <INCHI_KEY>
MGCDWHRMOGSFGG-UHFFFAOYSA-M

> <FORMULA>
C11H21O6

> <MOLECULAR_WEIGHT>
249.2808

> <EXACT_MASS>
249.133813404

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
16.81113415980511

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
1

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

> <JCHEM_LOGP>
2.0327500963333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.053952649308467

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.577547409055533

> <JCHEM_PKA_STRONGEST_BASIC>
-7.537532970581031

> <JCHEM_POLAR_SURFACE_AREA>
57.2

> <JCHEM_REFRACTIVITY>
51.8059

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
glycerol 3-oxooctanoate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0338434 (3-Oxooctanoic acid glycerides)
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PDB for NP0338434 (3-Oxooctanoic 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      -5.820  -0.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.486   0.070   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.152  -0.700   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.819   0.070   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.485  -0.700   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.849   0.070   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.849   1.610   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.182  -0.700   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.516   0.070   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       3.516   1.610   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       4.850  -0.700   0.000  0.00  0.00           O-1
HETATM   12  C   UNK     0      10.143   0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.477   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.811   0.770   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      14.144   0.000   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      11.477  -1.540   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       8.810   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    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12   13   17                                                       
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16   13                                                            
CONECT   17   12                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   30    0
END

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3D PDB for NP0338434 (3-Oxooctanoic acid glycerides)
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SMILES for NP0338434 (3-Oxooctanoic acid glycerides)
OCC(O)CO.CCCCCC(=O)CC([O-])=O
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INCHI for NP0338434 (3-Oxooctanoic acid glycerides)
InChI=1S/C8H14O3.C3H8O3/c1-2-3-4-5-7(9)6-8(10)11;4-1-3(6)2-5/h2-6H2,1H3,(H,10,11);3-6H,1-2H2/p-1
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Synonyms
ValueSource
3-Oxooctanoate glyceridesGenerator
3-Oxooctanoic acid glycerideHMDB
FEMA 3771HMDB
Glycerol 3-oxooctanoateHMDB
Propane-1,2,3-triol 3-oxooctanoic acidGenerator
Chemical FormulaC11H21O6
Average Mass249.2808 Da
Monoisotopic Mass249.13381 Da
IUPAC Namepropane-1,2,3-triol 3-oxooctanoate
Traditional Nameglycerol 3-oxooctanoate
CAS Registry NumberNot Available
SMILES
OCC(O)CO.CCCCCC(=O)CC([O-])=O
InChI Identifier
InChI=1S/C8H14O3.C3H8O3/c1-2-3-4-5-7(9)6-8(10)11;4-1-3(6)2-5/h2-6H2,1H3,(H,10,11);3-6H,1-2H2/p-1
InChI KeyMGCDWHRMOGSFGG-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
logP2.03ChemAxon
pKa (Strongest Acidic)4.58ChemAxon
pKa (Strongest Basic)-7.5ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area57.2 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity51.81 m³·mol⁻¹ChemAxon
Polarizability16.81 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0039845  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB019500  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound25080121  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available