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Showing NP-Card for Undecanoylcarnitine (NP0339252)

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Record Information
Version2.0
Created at2024-09-11 20:42:20 UTC
Updated at2024-09-11 20:42:20 UTC
NP-MRD IDNP0339252
Secondary Accession NumbersNone
Natural Product Identification
Common NameUndecanoylcarnitine
Description Based on a literature review very few articles have been published on Undecanoylcarnitine.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0339252 (Undecanoylcarnitine)


  Mrv2104 05262323142D          

 23 22  0  0  0  0            999 V2000
   13.2873   -4.1504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6998   -3.4360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5248   -3.4360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9373   -4.1504    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.6998   -4.8649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9373   -2.7215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4623   -4.1504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0498   -3.4360    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.7643   -3.0235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3353   -3.8485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6373   -2.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0498   -6.2939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4623   -5.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2873   -5.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6998   -6.2939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2248   -6.2939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8123   -7.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9873   -7.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5748   -7.7228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7498   -7.7228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3373   -8.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5123   -8.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0998   -9.1517    0.0000 C   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
  1  5  1  0  0  0  0
  3  6  2  0  0  0  0
  7  1  1  0  0  0  0
  8  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
  5 14  1  0  0  0  0
 15 14  2  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
M  CHG  2   4  -1   8   1
M  END
Download

3D MOL for NP0339252 (Undecanoylcarnitine)

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3D SDF for NP0339252 (Undecanoylcarnitine)

  Mrv2104 05262323142D          

 23 22  0  0  0  0            999 V2000
   13.2873   -4.1504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6998   -3.4360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5248   -3.4360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9373   -4.1504    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.6998   -4.8649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9373   -2.7215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4623   -4.1504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0498   -3.4360    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.7643   -3.0235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3353   -3.8485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6373   -2.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0498   -6.2939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4623   -5.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2873   -5.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6998   -6.2939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2248   -6.2939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8123   -7.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9873   -7.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5748   -7.7228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7498   -7.7228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3373   -8.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5123   -8.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0998   -9.1517    0.0000 C   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
  1  5  1  0  0  0  0
  3  6  2  0  0  0  0
  7  1  1  0  0  0  0
  8  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
  5 14  1  0  0  0  0
 15 14  2  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
M  CHG  2   4  -1   8   1
M  END
> <DATABASE_ID>
NP0339252

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1/C18H35NO4/c1-5-6-7-8-9-10-11-12-13-18(22)23-16(14-17(20)21)15-19(2,3)4/h16H,5-15H2,1-4H3

> <INCHI_KEY>
FPUYBGZEWPJSDX-UHFFFAOYNA-N

> <FORMULA>
C18H35NO4

> <MOLECULAR_WEIGHT>
329.481

> <EXACT_MASS>
329.256608611

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
39.72767205307696

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(trimethylazaniumyl)-3-(undecanoyloxy)butanoate

> <JCHEM_LOGP>
-0.1892954708050795

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.216763902737658

> <JCHEM_PKA_STRONGEST_BASIC>
-7.057186892022335

> <JCHEM_POLAR_SURFACE_AREA>
66.43

> <JCHEM_REFRACTIVITY>
114.07169999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
4-(trimethylammonio)-3-(undecanoyloxy)butanoate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0339252 (Undecanoylcarnitine)
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PDB for NP0339252 (Undecanoylcarnitine)
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      24.803  -7.747   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      25.573  -6.414   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      27.113  -6.414   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      27.883  -7.747   0.000  0.00  0.00           O-1
HETATM    5  O   UNK     0      25.573  -9.081   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      27.883  -5.080   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      23.263  -7.747   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      22.493  -6.414   0.000  0.00  0.00           N+1
HETATM    9  C   UNK     0      23.827  -5.644   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      21.159  -7.184   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      21.723  -5.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      22.493 -11.749   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      23.263 -10.415   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      24.803 -10.415   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      25.573 -11.749   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      20.953 -11.749   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      20.183 -13.082   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      18.643 -13.082   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      17.873 -14.416   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      16.333 -14.416   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      15.563 -15.750   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.023 -15.750   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.253 -17.083   0.000  0.00  0.00           C+0
CONECT    1    2    5    7                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4    6                                                  
CONECT    4    3                                                            
CONECT    5    1   14                                                       
CONECT    6    3                                                            
CONECT    7    1    8                                                       
CONECT    8    7    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8                                                            
CONECT   12   13   16                                                       
CONECT   13   12   14                                                       
CONECT   14   13    5   15                                                  
CONECT   15   14                                                            
CONECT   16   12   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   44    0
END

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3D PDB for NP0339252 (Undecanoylcarnitine)
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SMILES for NP0339252 (Undecanoylcarnitine)
CCCCCCCCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C
Download
INCHI for NP0339252 (Undecanoylcarnitine)
InChI=1/C18H35NO4/c1-5-6-7-8-9-10-11-12-13-18(22)23-16(14-17(20)21)15-19(2,3)4/h16H,5-15H2,1-4H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC18H35NO4
Average Mass329.4810 Da
Monoisotopic Mass329.25661 Da
IUPAC Name4-(trimethylazaniumyl)-3-(undecanoyloxy)butanoate
Traditional Name4-(trimethylammonio)-3-(undecanoyloxy)butanoate
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C
InChI Identifier
InChI=1/C18H35NO4/c1-5-6-7-8-9-10-11-12-13-18(22)23-16(14-17(20)21)15-19(2,3)4/h16H,5-15H2,1-4H3
InChI KeyFPUYBGZEWPJSDX-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-0.19ChemAxon
pKa (Strongest Acidic)4.22ChemAxon
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area66.43 ŲChemAxon
Rotatable Bond Count15ChemAxon
Refractivity114.07 m³·mol⁻¹ChemAxon
Polarizability39.73 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
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 ReferencesNot Available