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Showing NP-Card for 9-Hexadecenoylcarnitine (NP0339214)

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Record Information
Version2.0
Created at2024-09-11 20:27:10 UTC
Updated at2024-09-11 20:27:10 UTC
NP-MRD IDNP0339214
Secondary Accession NumbersNone
Natural Product Identification
Common Name9-Hexadecenoylcarnitine
Description9-Hexadecenoylcarnitine belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. 9-Hexadecenoylcarnitine is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0339214 (9-Hexadecenoylcarnitine)


  Mrv0541 02251208182D          

 28 27  0  0  1  0            999 V2000
   14.2911   -3.5716    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.0056   -3.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5766   -3.1591    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.8622   -2.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1641   -3.8736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9891   -2.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2911   -4.3966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7201   -3.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4346   -3.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4346   -2.3341    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   17.1491   -3.5716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8596   -4.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5741   -4.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2885   -4.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0030   -4.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7175   -4.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4320   -4.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1464   -4.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8609   -4.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5754   -4.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2898   -4.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0043   -4.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7188   -4.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4332   -4.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1477   -4.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8622   -4.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5766   -4.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5766   -5.6341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  1  3  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  3  1  0  0  0  0
  1  7  1  6  0  0  0
  8  2  1  0  0  0  0
 10  9  1  0  0  0  0
  9 11  2  0  0  0  0
  8  9  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
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  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
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27  7  1  0  0  0  0
 27 28  2  0  0  0  0
M  CHG  2   3   1  10  -1
M  END
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3D MOL for NP0339214 (9-Hexadecenoylcarnitine)

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3D SDF for NP0339214 (9-Hexadecenoylcarnitine)

  Mrv0541 02251208182D          

 28 27  0  0  1  0            999 V2000
   14.2911   -3.5716    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.0056   -3.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5766   -3.1591    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.8622   -2.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1641   -3.8736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9891   -2.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2911   -4.3966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7201   -3.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4346   -3.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4346   -2.3341    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   17.1491   -3.5716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8596   -4.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5741   -4.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2885   -4.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0030   -4.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7175   -4.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4320   -4.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1464   -4.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8609   -4.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5754   -4.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2898   -4.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0043   -4.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7188   -4.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4332   -4.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1477   -4.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8622   -4.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5766   -4.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5766   -5.6341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  1  3  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  3  1  0  0  0  0
  1  7  1  6  0  0  0
  8  2  1  0  0  0  0
 10  9  1  0  0  0  0
  9 11  2  0  0  0  0
  8  9  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
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  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
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27  7  1  0  0  0  0
 27 28  2  0  0  0  0
M  CHG  2   3   1  10  -1
M  END
> <DATABASE_ID>
NP0339214

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCC\C=C/CCCCCCCC(=O)O[C@H]([N+](C)(C)C)CCC([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H43NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(27)28-21(24(2,3)4)19-20-22(25)26/h10-11,21H,5-9,12-20H2,1-4H3/b11-10-/t21-/m0/s1

> <INCHI_KEY>
ZVOMLLYYTWFWOA-XPTLAUCJSA-N

> <FORMULA>
C23H43NO4

> <MOLECULAR_WEIGHT>
397.5918

> <EXACT_MASS>
397.319208869

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
48.72280288865918

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S)-4-[(9Z)-hexadec-9-enoyloxy]-4-(trimethylazaniumyl)butanoate

> <ALOGPS_LOGP>
0.98

> <JCHEM_LOGP>
1.9976969368615864

> <ALOGPS_LOGS>
-7.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.17471681475821

> <JCHEM_PKA_STRONGEST_BASIC>
-7.185041591485152

> <JCHEM_POLAR_SURFACE_AREA>
66.43

> <JCHEM_REFRACTIVITY>
138.12610000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.89e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S)-4-[(9Z)-hexadec-9-enoyloxy]-4-(trimethylammonio)butanoate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0339214 (9-Hexadecenoylcarnitine)
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PDB for NP0339214 (9-Hexadecenoylcarnitine)
HEADER    PROTEIN                                 25-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-FEB-12         0                                  
HETATM    1  C   UNK     0      26.677  -6.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      28.010  -5.897   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      25.343  -5.897   0.000  0.00  0.00           N+1
HETATM    4  C   UNK     0      24.009  -5.127   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      24.573  -7.231   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      26.113  -4.563   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      26.677  -8.207   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      29.344  -6.667   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      30.678  -5.897   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      30.678  -4.357   0.000  0.00  0.00           O-1
HETATM   11  O   UNK     0      32.012  -6.667   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       5.338  -8.977   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.672  -8.207   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.005  -8.977   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.339  -8.207   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.673  -8.977   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.006  -8.207   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.340  -8.977   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.674  -8.977   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      16.007  -8.207   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      17.341  -8.977   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      18.675  -8.207   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      20.008  -8.977   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      21.342  -8.207   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      22.676  -8.977   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      24.009  -8.207   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      25.343  -8.977   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      25.343 -10.517   0.000  0.00  0.00           O+0
CONECT    1    2    3    7                                                  
CONECT    2    1    8                                                       
CONECT    3    1    4    5    6                                             
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    3                                                            
CONECT    7    1   27                                                       
CONECT    8    2    9                                                       
CONECT    9   10   11    8                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12   13                                                            
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   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   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26    7   28                                                  
CONECT   28   27                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   54    0
END

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3D PDB for NP0339214 (9-Hexadecenoylcarnitine)
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SMILES for NP0339214 (9-Hexadecenoylcarnitine)
CCCCCC\C=C/CCCCCCCC(=O)O[C@H]([N+](C)(C)C)CCC([O-])=O
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INCHI for NP0339214 (9-Hexadecenoylcarnitine)
InChI=1S/C23H43NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(27)28-21(24(2,3)4)19-20-22(25)26/h10-11,21H,5-9,12-20H2,1-4H3/b11-10-/t21-/m0/s1
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Synonyms
ValueSource
Hexadecenoyl-L-carnitineHMDB
(4S)-4-[(9Z)-Hexadec-9-enoyloxy]-4-(trimethylazaniumyl)butanoic acidGenerator
Chemical FormulaC23H43NO4
Average Mass397.5918 Da
Monoisotopic Mass397.31921 Da
IUPAC Name(4S)-4-[(9Z)-hexadec-9-enoyloxy]-4-(trimethylazaniumyl)butanoate
Traditional Name(4S)-4-[(9Z)-hexadec-9-enoyloxy]-4-(trimethylammonio)butanoate
CAS Registry NumberNot Available
SMILES
CCCCCC\C=C/CCCCCCCC(=O)O[C@H]([N+](C)(C)C)CCC([O-])=O
InChI Identifier
InChI=1S/C23H43NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(27)28-21(24(2,3)4)19-20-22(25)26/h10-11,21H,5-9,12-20H2,1-4H3/b11-10-/t21-/m0/s1
InChI KeyZVOMLLYYTWFWOA-XPTLAUCJSA-N
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 fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty acid esters  
Direct ParentFatty acid esters  
Alternative Parents
Substituents
  • Fatty acid ester
    • 

  • Dicarboxylic acid or derivatives
    • 

  • Tetraalkylammonium salt
    • 

  • Carboxylic acid ester
    • 

  • Carboxylic acid salt
    • 

  • Carboxylic acid
    • 

  • Carboxylic acid derivative
    • 

  • Hydrocarbon derivative
    • 

  • Organic salt
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organic nitrogen compound
    • 

  • Carbonyl group
    • 

  • Organopnictogen compound
    • 

  • Organic oxide
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
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
logP0.98ALOGPS
logP2ChemAxon
logS-7.7ALOGPS
pKa (Strongest Acidic)4.17ChemAxon
pKa (Strongest Basic)-7.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area66.43 ŲChemAxon
Rotatable Bond Count19ChemAxon
Refractivity138.13 m³·mol⁻¹ChemAxon
Polarizability48.72 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 IDFDB029333  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53481653  
PDB IDNot Available
ChEBI ID88544  
Good Scents IDNot Available
References
General ReferencesNot Available