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Showing NP-Card for 6-Keto-decanoylcarnitine (NP0339211)

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Record Information
Version2.0
Created at2024-09-11 20:26:09 UTC
Updated at2024-09-11 20:26:09 UTC
NP-MRD IDNP0339211
Secondary Accession NumbersNone
Natural Product Identification
Common Name6-Keto-decanoylcarnitine
Description 6-Keto-decanoylcarnitine was first documented in 2021 (PMID: 33320058). Based on a literature review very few articles have been published on 6-Keto-decanoylcarnitine.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0339211 (6-Keto-decanoylcarnitine)


  Mrv2104 05262322582D          

 23 22  0  0  0  0            999 V2000
   11.2120   -9.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9264   -8.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6409   -9.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3554   -8.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0699   -9.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7844   -8.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4988   -9.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2133   -8.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9278   -9.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9278   -9.9366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6423   -8.6991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6423   -7.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3567   -7.4616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0713   -7.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0713   -8.6991    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   19.7857   -7.4616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9278   -7.4616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9278   -6.6366    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   17.7528   -6.6366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1028   -6.6366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9278   -5.8116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4975   -8.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3555   -7.8740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 12 11  1  0  0  0  0
 14 16  2  0  0  0  0
 17 12  1  0  0  0  0
 18 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 22  1  1  0  0  0  0
 23  4  2  0  0  0  0
M  CHG  2  15  -1  18   1
M  END
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3D MOL for NP0339211 (6-Keto-decanoylcarnitine)

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3D SDF for NP0339211 (6-Keto-decanoylcarnitine)

  Mrv2104 05262322582D          

 23 22  0  0  0  0            999 V2000
   11.2120   -9.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9264   -8.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6409   -9.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3554   -8.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0699   -9.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7844   -8.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4988   -9.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2133   -8.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9278   -9.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9278   -9.9366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6423   -8.6991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6423   -7.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3567   -7.4616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0713   -7.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0713   -8.6991    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   19.7857   -7.4616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9278   -7.4616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9278   -6.6366    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   17.7528   -6.6366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1028   -6.6366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9278   -5.8116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4975   -8.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3555   -7.8740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 12 11  1  0  0  0  0
 14 16  2  0  0  0  0
 17 12  1  0  0  0  0
 18 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 22  1  1  0  0  0  0
 23  4  2  0  0  0  0
M  CHG  2  15  -1  18   1
M  END
> <DATABASE_ID>
NP0339211

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCC(=O)CCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1/C17H31NO5/c1-5-6-9-14(19)10-7-8-11-17(22)23-15(12-16(20)21)13-18(2,3)4/h15H,5-13H2,1-4H3

> <INCHI_KEY>
DZALQUYFNHIYDL-UHFFFAOYNA-N

> <FORMULA>
C17H31NO5

> <MOLECULAR_WEIGHT>
329.437

> <EXACT_MASS>
329.220223102

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
37.265399135328366

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(6-oxodecanoyl)oxy]-4-(trimethylazaniumyl)butanoate

> <JCHEM_LOGP>
-1.813081861138413

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.2581348191021435

> <JCHEM_PKA_STRONGEST_BASIC>
-6.877320304991479

> <JCHEM_POLAR_SURFACE_AREA>
83.5

> <JCHEM_REFRACTIVITY>
110.11209999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3-[(6-oxodecanoyl)oxy]-4-(trimethylammonio)butanoate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0339211 (6-Keto-decanoylcarnitine)
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PDB for NP0339211 (6-Keto-decanoylcarnitine)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0      20.929 -17.008   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      22.263 -16.238   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      23.596 -17.008   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      24.930 -16.238   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      26.264 -17.008   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      27.598 -16.238   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      28.931 -17.008   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      30.265 -16.238   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      31.599 -17.008   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      31.599 -18.548   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      32.932 -16.238   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      32.932 -14.698   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      34.266 -13.928   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      35.600 -14.698   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      35.600 -16.238   0.000  0.00  0.00           O-1
HETATM   16  O   UNK     0      36.933 -13.928   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      31.599 -13.928   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      31.599 -12.388   0.000  0.00  0.00           N+1
HETATM   19  C   UNK     0      33.139 -12.388   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      30.059 -12.388   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      31.599 -10.848   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      19.595 -16.238   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      24.930 -14.698   0.000  0.00  0.00           O+0
CONECT    1    2   22                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   23                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   13   11   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   12   18                                                       
CONECT   18   17   19   20   21                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   18                                                            
CONECT   22    1                                                            
CONECT   23    4                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   44    0
END

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3D PDB for NP0339211 (6-Keto-decanoylcarnitine)
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SMILES for NP0339211 (6-Keto-decanoylcarnitine)
CCCCC(=O)CCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C
Download
INCHI for NP0339211 (6-Keto-decanoylcarnitine)
InChI=1/C17H31NO5/c1-5-6-9-14(19)10-7-8-11-17(22)23-15(12-16(20)21)13-18(2,3)4/h15H,5-13H2,1-4H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC17H31NO5
Average Mass329.4370 Da
Monoisotopic Mass329.22022 Da
IUPAC Name3-[(6-oxodecanoyl)oxy]-4-(trimethylazaniumyl)butanoate
Traditional Name3-[(6-oxodecanoyl)oxy]-4-(trimethylammonio)butanoate
CAS Registry NumberNot Available
SMILES
CCCCC(=O)CCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C
InChI Identifier
InChI=1/C17H31NO5/c1-5-6-9-14(19)10-7-8-11-17(22)23-15(12-16(20)21)13-18(2,3)4/h15H,5-13H2,1-4H3
InChI KeyDZALQUYFNHIYDL-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
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
logP-1.8ChemAxon
pKa (Strongest Acidic)4.26ChemAxon
pKa (Strongest Basic)-6.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area83.5 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity110.11 m³·mol⁻¹ChemAxon
Polarizability37.27 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Pla R, Pujos-Guillot E, Durand S, Brandolini-Bunlon M, Centeno D, Pyne DB, Toussaint JF, Hellard P: Non-targeted metabolomics analyses by mass spectrometry to explore metabolic stress after six training weeks in high level swimmers. J Sports Sci. 2021 May;39(9):969-978. doi: 10.1080/02640414.2020.1851933. Epub  2020 Dec 15. [PubMed:33320058  ]