NP-MRD: Showing NP-Card for N-Arachidonoylglycine (NP0136743)

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Record Information

Version

2.0

Created at

2022-05-12 15:22:23 UTC

Updated at

2022-05-12 15:22:23 UTC

NP-MRD ID

NP0136743

Secondary Accession Numbers

None

Natural Product Identification

Common Name

N-Arachidonoylglycine

Description

N-Arachidonoylglycine, also known as nagly or ema-1 20:4, Belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. Thus, N-arachidonoylglycine is considered to be a fatty amide lipid molecule. N-Arachidonoylglycine is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304202019332D          

 26 25  0  0  0  0            999 V2000
10003.187410006.8454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.471910006.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.758510006.8454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.043210006.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.327710006.8454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9999.614310006.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.896810006.8454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.183510006.4334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.896810007.6707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.043210005.6088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.902810006.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.727510006.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.440910006.8454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.156310006.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.981610006.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.696210006.8454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10008.411110006.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10009.236110006.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10009.950810006.8454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10010.665610006.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10011.490710006.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10012.205310006.8454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10012.920010006.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10013.634710006.8454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10014.351310006.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10015.066010006.8454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
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 17 18  2  0  0  0  0
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 19 20  1  0  0  0  0
 20 21  2  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
M  END

     RDKit          3D

 61 60  0  0  0  0  0  0  0  0999 V2000
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   -6.3363    2.6523   -3.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6094   -0.0274   -5.7106 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
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 22 58  1  0
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 23 60  1  0
 26 61  1  0
M  END


  Mrv1652304202019332D          

 26 25  0  0  0  0            999 V2000
10003.187410006.8454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.471910006.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.758510006.8454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.043210006.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.327710006.8454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9999.614310006.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.896810006.8454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.183510006.4334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.896810007.6707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.043210005.6088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.902810006.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.727510006.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.440910006.8454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.156310006.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.981610006.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.696210006.8454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10008.411110006.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10009.236110006.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10009.950810006.8454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10010.665610006.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10011.490710006.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10012.205310006.8454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10012.920010006.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10013.634710006.8454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10014.351310006.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10015.066010006.8454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
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 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
M  END
> <DATABASE_ID>
NP0136743

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)NCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(24)23-20-22(25)26/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-20H2,1H3,(H,23,24)(H,25,26)/b7-6-,10-9-,13-12-,16-15-

> <INCHI_KEY>
YLEARPUNMCCKMP-DOFZRALJSA-N

> <FORMULA>
C22H35NO3

> <MOLECULAR_WEIGHT>
361.5182

> <EXACT_MASS>
361.261693991

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
42.857996564144266

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenamido]acetic acid

> <ALOGPS_LOGP>
6.28

> <JCHEM_LOGP>
5.481887571333334

> <ALOGPS_LOGS>
-6.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.89504496242905

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9841536053570614

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6855981479637538

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
112.75750000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.61e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nagly

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 20-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-20         0                                  
HETATM    1  C   UNK     0    8672.6168679.445   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8671.2818678.676   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8669.9498679.445   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8668.6148678.676   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0    8667.2788679.445   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0    8665.9478678.676   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8664.6078679.445   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0    8663.2768678.676   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0    8664.6078680.985   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0    8668.6148677.136   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0    8673.9528678.676   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8675.4918678.676   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8676.8238679.445   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8678.1588678.676   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8679.6998678.676   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8681.0338679.445   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8682.3678678.676   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8683.9078678.676   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8685.2418679.445   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8686.5768678.676   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8688.1168678.676   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8689.4508679.445   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0    8690.7848678.676   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0    8692.1188679.445   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0    8693.4568678.676   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0    8694.7908679.445   0.000  0.00  0.00           C+0
CONECT    1    2   11                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    4                                                            
CONECT   11    1   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   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   50    0
END

View in JSmol

Synonyms

Value	Source
N-(5Z,8Z,11Z,14Z-Eicosatetraenoyl)-glycine	ChEBI
N-Arachidonoyl glycine	ChEBI
NAGly	ChEBI
N-Arachidonyl-L-glycine	HMDB
N-Arachidonylglycine	HMDB
EMA-1 20:4	HMDB
NAGly amino acid	HMDB
N-Arachidonoyl glycinate	HMDB
N-Arachidonoylglycinate	HMDB
N-[(5Z,8Z,11Z,14Z)-1-oxo-5,8,11,14-Eicosatetraen-1-yl]glycine	HMDB
N-Arachidonoylglycine	HMDB

Chemical Formula

C₂₂H₃₅NO₃

Average Mass

361.5182 Da

Monoisotopic Mass

361.26169 Da

IUPAC Name

2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenamido]acetic acid

Traditional Name

nagly

CAS Registry Number

Not Available

SMILES

CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)NCC(O)=O

InChI Identifier

InChI=1S/C22H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(24)23-20-22(25)26/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-20H2,1H3,(H,23,24)(H,25,26)/b7-6-,10-9-,13-12-,16-15-

InChI Key

YLEARPUNMCCKMP-DOFZRALJSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids

Alternative Parents

Substituents

N-acyl-alpha-amino acid
Fatty amide
N-acyl-amine
Fatty acyl
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid
Monocarboxylic acid or derivatives
Carbonyl group
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

fatty amide (CHEBI:58961 )
N-acylglycine (CHEBI:58961 )
N-acyl amines (LMFA08020003 )

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	6.28	ALOGPS
logP	5.48	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	3.98	ChemAxon
pKa (Strongest Basic)	-1.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.4 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	112.76 m³·mol⁻¹	ChemAxon
Polarizability	42.86 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0005096

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB023629

KNApSAcK ID

Not Available

Chemspider ID

4446510

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

N-Arachidonylglycine

METLIN ID

Not Available

PubChem Compound

5283389

PDB ID

Not Available

ChEBI ID

58961

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for N-Arachidonoylglycine (NP0136743)

MOL for NP0136743 (N-Arachidonoylglycine)

3D MOL for NP0136743 (N-Arachidonoylglycine)

3D SDF for NP0136743 (N-Arachidonoylglycine)

3D-SDF for NP0136743 (N-Arachidonoylglycine)

PDB for NP0136743 (N-Arachidonoylglycine)

3D PDB for NP0136743 (N-Arachidonoylglycine)

SMILES for NP0136743 (N-Arachidonoylglycine)

INCHI for NP0136743 (N-Arachidonoylglycine)

Structure for NP0136743 (N-Arachidonoylglycine)

3D Structure for NP0136743 (N-Arachidonoylglycine)