NP-MRD: Showing NP-Card for Cervonyl carnitine (NP0087531)

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Record Information

Version

2.0

Created at

2022-05-11 16:52:17 UTC

Updated at

2022-05-11 16:52:17 UTC

NP-MRD ID

NP0087531

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cervonyl carnitine

Description

Cervonyl carnitine belongs to the class of organic compounds known as acyl carnitines. These are organic compounds containing a fatty acid with the carboxylic acid attached to carnitine through an ester bond. Cervonyl carnitine is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652305221921272D          

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M  CHG  2  30   1  32  -1
M  END

     RDKit          3D

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M  CHG  2  29  -1  31   1
M  END


  Mrv1652305221921272D          

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 30  4  1  0  0  0  0
 30 26  1  0  0  0  0
 31 28  2  0  0  0  0
 32 28  1  0  0  0  0
 33 29  2  0  0  0  0
 34 27  1  0  0  0  0
 34 29  1  0  0  0  0
M  CHG  2  30   1  32  -1
M  END
> <DATABASE_ID>
NP0087531

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C29H45NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29(33)34-27(25-28(31)32)26-30(2,3)4/h6-7,9-10,12-13,15-16,18-19,21-22,27H,5,8,11,14,17,20,23-26H2,1-4H3

> <INCHI_KEY>
WLLMYDQRCSWAST-UHFFFAOYSA-N

> <FORMULA>
C29H45NO4

> <MOLECULAR_WEIGHT>
471.6719

> <EXACT_MASS>
471.334858933

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
55.808066222772666

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(docosa-4,7,10,13,16,19-hexaenoyloxy)-4-(trimethylazaniumyl)butanoate

> <ALOGPS_LOGP>
2.29

> <JCHEM_LOGP>
2.52942990419492

> <ALOGPS_LOGS>
-7.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.171787623733597

> <JCHEM_PKA_STRONGEST_BASIC>
-7.060601290824143

> <JCHEM_POLAR_SURFACE_AREA>
66.42999999999999

> <JCHEM_REFRACTIVITY>
171.38230000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.21e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(docosa-4,7,10,13,16,19-hexaenoyloxy)-4-(trimethylammonio)butanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 22-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-MAY-19         0                                  
HETATM    1  C   UNK     0      -4.358   3.644   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.645  -1.746   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.105  -0.206   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.185  -0.206   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.692   4.414   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.026   3.644   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.359   4.414   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -9.693   3.644   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -9.693   2.104   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -11.027   1.334   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -11.027  -0.206   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -9.693  -0.976   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -9.693  -2.516   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -8.359  -3.286   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -7.026  -2.516   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.692  -3.286   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.358  -2.516   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.358  -0.976   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.025  -0.206   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.025   1.334   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.691   2.104   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.357   1.334   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.976   2.104   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.311   3.644   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.645   1.334   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.311   2.104   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.645   4.414   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0       7.645  -0.206   0.000  0.00  0.00           N+1
HETATM   31  O   UNK     0       7.645   5.954   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       8.978   3.644   0.000  0.00  0.00           O-1
HETATM   33  O   UNK     0       3.644   3.644   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       4.977   1.334   0.000  0.00  0.00           O+0
CONECT    1    5                                                            
CONECT    2   30                                                            
CONECT    3   30                                                            
CONECT    4   30                                                            
CONECT    5    1    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   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   29                                                       
CONECT   25   27   28                                                       
CONECT   26   27   30                                                       
CONECT   27   25   26   34                                                  
CONECT   28   25   31   32                                                  
CONECT   29   24   33   34                                                  
CONECT   30    2    3    4   26                                             
CONECT   31   28                                                            
CONECT   32   28                                                            
CONECT   33   29                                                            
CONECT   34   27   29                                                       
MASTER        0    0    0    0    0    0    0    0   34    0   66    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₄₅NO₄

Average Mass

471.6719 Da

Monoisotopic Mass

471.33486 Da

IUPAC Name

3-(docosa-4,7,10,13,16,19-hexaenoyloxy)-4-(trimethylazaniumyl)butanoate

Traditional Name

3-(docosa-4,7,10,13,16,19-hexaenoyloxy)-4-(trimethylammonio)butanoate

CAS Registry Number

Not Available

SMILES

CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C

InChI Identifier

InChI=1S/C29H45NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29(33)34-27(25-28(31)32)26-30(2,3)4/h6-7,9-10,12-13,15-16,18-19,21-22,27H,5,8,11,14,17,20,23-26H2,1-4H3

InChI Key

WLLMYDQRCSWAST-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Anas platyrhynchos	FooDB	FooDB
Anatidae	FooDB	FooDB
Anser anser	FooDB	FooDB
Bison bison	FooDB	FooDB
Bos taurus	FooDB	FooDB
Bos taurus X Bison bison	FooDB	FooDB
Bubalus bubalis	FooDB	FooDB
Capra aegagrus hircus	FooDB	FooDB
Cervidae	FooDB	FooDB
Cervus canadensis	FooDB	FooDB
Columba	FooDB	FooDB
Columbidae	FooDB	FooDB
Dromaius novaehollandiae	FooDB	FooDB
Equus caballus	FooDB	FooDB
Gallus gallus	FooDB	FooDB
Lagopus muta	FooDB	FooDB
Leporidae	FooDB	FooDB
Lepus timidus	FooDB	FooDB
Melanitta fusca	FooDB	FooDB
Meleagris gallopavo	FooDB	FooDB
Numida meleagris	FooDB	FooDB
Odocoileus	FooDB	FooDB
Oryctolagus	FooDB	FooDB
Ovis aries	FooDB	FooDB
Phasianidae	FooDB	FooDB
Phasianus colchicus	FooDB	FooDB
Struthio camelus	FooDB	FooDB
Sus scrofa	FooDB	FooDB
Sus scrofa domestica	FooDB	FooDB

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acyl carnitines. These are organic compounds containing a fatty acid with the carboxylic acid attached to carnitine through an ester bond.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Acyl carnitines

Alternative Parents

Substituents

Acyl-carnitine
Dicarboxylic acid or derivatives
Tetraalkylammonium salt
Quaternary ammonium salt
Carboxylic acid ester
Carboxylic acid salt
Carboxylic acid derivative
Carboxylic acid
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Organic salt
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.29	ALOGPS
logP	2.53	ChemAxon
logS	-7.4	ALOGPS
pKa (Strongest Acidic)	4.17	ChemAxon
pKa (Strongest Basic)	-7.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	66.43 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	171.38 m³·mol⁻¹	ChemAxon
Polarizability	55.81 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB023949

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

76040379

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Cervonyl carnitine (NP0087531)

MOL for NP0087531 (Cervonyl carnitine)

3D MOL for NP0087531 (Cervonyl carnitine)

3D SDF for NP0087531 (Cervonyl carnitine)

3D-SDF for NP0087531 (Cervonyl carnitine)

PDB for NP0087531 (Cervonyl carnitine)

3D PDB for NP0087531 (Cervonyl carnitine)

SMILES for NP0087531 (Cervonyl carnitine)

INCHI for NP0087531 (Cervonyl carnitine)

Structure for NP0087531 (Cervonyl carnitine)

3D Structure for NP0087531 (Cervonyl carnitine)