NP-MRD: Showing NP-Card for gamma-Linolenyl carnitine (NP0087490)

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Record Information

Version

2.0

Created at

2022-05-11 16:51:07 UTC

Updated at

2022-05-11 16:51:07 UTC

NP-MRD ID

NP0087490

Secondary Accession Numbers

None

Natural Product Identification

Common Name

gamma-Linolenyl carnitine

Description

Not Available

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652305221921262D          

 29 28  0  0  0  0            999 V2000
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    5.3329    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    1.8414    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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    5.3329    3.9039    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
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 29 21  1  0  0  0  0
 29 24  1  0  0  0  0
M  CHG  2  26   1  28  -1
M  END

     RDKit          3D

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M  CHG  2  24  -1  26   1
M  END


  Mrv1652305221921262D          

 29 28  0  0  0  0            999 V2000
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 21 20  1  0  0  0  0
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 26  2  1  0  0  0  0
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 26  4  1  0  0  0  0
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 27 25  2  0  0  0  0
 28 25  1  0  0  0  0
 29 21  1  0  0  0  0
 29 24  1  0  0  0  0
M  CHG  2  26   1  28  -1
M  END
> <DATABASE_ID>
NP0087490

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCC=CCC=CCC=CCCCCCOC(CC([O-])=O)C[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C25H45NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-29-24(22-25(27)28)23-26(2,3)4/h9-10,12-13,15-16,24H,5-8,11,14,17-23H2,1-4H3

> <INCHI_KEY>
ZAYZMIKTJIVRPM-UHFFFAOYSA-N

> <FORMULA>
C25H45NO3

> <MOLECULAR_WEIGHT>
407.6297

> <EXACT_MASS>
407.339944311

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
50.46004693599629

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(octadeca-6,9,12-trien-1-yloxy)-4-(trimethylazaniumyl)butanoate

> <ALOGPS_LOGP>
2.94

> <JCHEM_LOGP>
2.217715810194921

> <ALOGPS_LOGS>
-7.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.509315979889184

> <JCHEM_PKA_STRONGEST_BASIC>
-4.193339551925793

> <JCHEM_POLAR_SURFACE_AREA>
49.36

> <JCHEM_REFRACTIVITY>
149.8739

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.03e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(octadeca-6,9,12-trien-1-yloxy)-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       0.619  14.217   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.289   4.207   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.726   2.104   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.186   4.771   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.619  12.677   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.715  11.907   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.715  10.367   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.048   9.597   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.048   8.057   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.382   7.287   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.382   5.747   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.048   4.977   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.048   3.437   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.715   2.667   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.619   3.437   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.953   2.667   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.288   4.977   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.622   2.667   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.288   3.437   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.955   5.747   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0      13.956   3.437   0.000  0.00  0.00           N+1
HETATM   27  O   UNK     0       8.621   4.977   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       9.955   7.287   0.000  0.00  0.00           O-1
HETATM   29  O   UNK     0       9.955   2.667   0.000  0.00  0.00           O+0
CONECT    1    5                                                            
CONECT    2   26                                                            
CONECT    3   26                                                            
CONECT    4   26                                                            
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   29                                                       
CONECT   22   24   25                                                       
CONECT   23   24   26                                                       
CONECT   24   22   23   29                                                  
CONECT   25   22   27   28                                                  
CONECT   26    2    3    4   23                                             
CONECT   27   25                                                            
CONECT   28   25                                                            
CONECT   29   21   24                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   56    0
END

View in JSmol

Synonyms

Value	Source
g-Linolenyl carnitine	Generator
Γ-linolenyl carnitine	Generator

Chemical Formula

C₂₅H₄₅NO₃

Average Mass

407.6297 Da

Monoisotopic Mass

407.33994 Da

IUPAC Name

3-(octadeca-6,9,12-trien-1-yloxy)-4-(trimethylazaniumyl)butanoate

Traditional Name

3-(octadeca-6,9,12-trien-1-yloxy)-4-(trimethylammonio)butanoate

CAS Registry Number

Not Available

SMILES

CCCCCC=CCC=CCC=CCCCCCOC(CC([O-])=O)C[N+](C)(C)C

InChI Identifier

InChI=1S/C25H45NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-29-24(22-25(27)28)23-26(2,3)4/h9-10,12-13,15-16,24H,5-8,11,14,17-23H2,1-4H3

InChI Key

ZAYZMIKTJIVRPM-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 tetraalkylammonium salts. These are organonitrogen compounds containing a quaternary ammonium substituted with four alkyl chains.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Quaternary ammonium salts

Direct Parent

Tetraalkylammonium salts

Alternative Parents

Substituents

Tetraalkylammonium salt
Carboxylic acid salt
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Ether
Monocarboxylic acid or derivatives
Organooxygen compound
Organic oxygen compound
Carbonyl group
Amine
Organic zwitterion
Organic salt
Hydrocarbon derivative
Organopnictogen compound
Organic oxide
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	2.94	ALOGPS
logP	2.22	ChemAxon
logS	-7.6	ALOGPS
pKa (Strongest Acidic)	4.51	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	49.36 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	149.87 m³·mol⁻¹	ChemAxon
Polarizability	50.46 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

FDB023885

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for gamma-Linolenyl carnitine (NP0087490)

MOL for NP0087490 (gamma-Linolenyl carnitine)

3D MOL for NP0087490 (gamma-Linolenyl carnitine)

3D SDF for NP0087490 (gamma-Linolenyl carnitine)

3D-SDF for NP0087490 (gamma-Linolenyl carnitine)

PDB for NP0087490 (gamma-Linolenyl carnitine)

3D PDB for NP0087490 (gamma-Linolenyl carnitine)

SMILES for NP0087490 (gamma-Linolenyl carnitine)

INCHI for NP0087490 (gamma-Linolenyl carnitine)

Structure for NP0087490 (gamma-Linolenyl carnitine)

3D Structure for NP0087490 (gamma-Linolenyl carnitine)