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Showing NP-Card for N-Arachidonoyl glycine (NP0334126)

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Record Information
Version2.0
Created at2024-09-09 22:18:15 UTC
Updated at2024-09-09 22:18:16 UTC
NP-MRD IDNP0334126
Secondary Accession NumbersNone
Natural Product Identification
Common NameN-Arachidonoyl glycine
DescriptionA human metabolite taken as a putative food compound of mammalian origin [HMDB]
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0334126 (N-Arachidonoyl glycine)


  Mrv1572004261606202D          

 34 33  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    4.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    6.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    6.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    7.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    8.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    9.7895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    8.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   10.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    9.3770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    8.1395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   11.0270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   11.0270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.9520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954   -0.1105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    2.3645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388    1.9520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    3.1895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    4.8395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    6.0770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    5.6645    0.0000 H   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
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 20  1  4  0  0  0
 23 21  2  0  0  0  0
 24 21  1  0  0  0  0
 25 22  2  0  0  0  0
 26 22  1  0  0  0  0
 27  6  1  0  0  0  0
 28  7  1  0  0  0  0
 29  9  1  0  0  0  0
 30 10  1  0  0  0  0
 31 12  1  0  0  0  0
 32 13  1  0  0  0  0
 33 15  1  0  0  0  0
 34 16  1  0  0  0  0
M  END
Download

3D MOL for NP0334126 (N-Arachidonoyl glycine)

Download
3D SDF for NP0334126 (N-Arachidonoyl glycine)

  Mrv1572004261606202D          

 34 33  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    4.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    6.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    6.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    7.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    8.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    9.7895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    8.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   10.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    9.3770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    8.1395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   11.0270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   11.0270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.9520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954   -0.1105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    2.3645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388    1.9520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    3.1895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    4.8395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    6.0770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    5.6645    0.0000 H   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
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 20  1  4  0  0  0
 23 21  2  0  0  0  0
 24 21  1  0  0  0  0
 25 22  2  0  0  0  0
 26 22  1  0  0  0  0
 27  6  1  0  0  0  0
 28  7  1  0  0  0  0
 29  9  1  0  0  0  0
 30 10  1  0  0  0  0
 31 12  1  0  0  0  0
 32 13  1  0  0  0  0
 33 15  1  0  0  0  0
 34 16  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0334126

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]\C(CCCCC)=C(\[H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])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-CGRWFSSPSA-N

> <FORMULA>
C22H35NO3

> <MOLECULAR_WEIGHT>
361.526

> <EXACT_MASS>
361.261693991

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
42.75666188212527

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[(5E,8E,11E,14E)-1-hydroxyicosa-5,8,11,14-tetraen-1-ylidene]amino}acetic acid

> <ALOGPS_LOGP>
6.45

> <JCHEM_LOGP>
6.301491698333333

> <ALOGPS_LOGS>
-6.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.060905603281304

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.0300031142846375

> <JCHEM_PKA_STRONGEST_BASIC>
1.9833225637364986

> <JCHEM_POLAR_SURFACE_AREA>
69.89

> <JCHEM_REFRACTIVITY>
113.27919999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.66e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[(5E,8E,11E,14E)-1-hydroxyicosa-5,8,11,14-tetraen-1-ylidene]amino}acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0334126 (N-Arachidonoyl glycine)
Download
PDB for NP0334126 (N-Arachidonoyl glycine)
HEADER    PROTEIN                                 26-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-16         0                                  
HETATM    1  C   UNK     0      -0.357   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.976   2.104   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.977   1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.311   2.104   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.645   1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.978   2.104   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.978   3.644   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.312   4.414   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.312   5.954   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.978   6.724   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.978   8.264   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.645   9.034   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.645  10.574   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.978  11.344   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.978  12.884   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.645  13.654   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.645  15.194   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.977  18.274   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.311  15.964   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.977  19.814   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       6.311  17.504   0.000  0.00  0.00           N+0
HETATM   24  O   UNK     0       4.977  15.194   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       3.644  20.584   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       6.311  20.584   0.000  0.00  0.00           O+0
HETATM   27  H   UNK     0       6.311   3.644   0.000  0.00  0.00           H+0
HETATM   28  H   UNK     0       7.645  -0.206   0.000  0.00  0.00           H+0
HETATM   29  H   UNK     0       7.645   4.414   0.000  0.00  0.00           H+0
HETATM   30  H   UNK     0      11.646   3.644   0.000  0.00  0.00           H+0
HETATM   31  H   UNK     0       7.645   5.954   0.000  0.00  0.00           H+0
HETATM   32  H   UNK     0      10.312   9.034   0.000  0.00  0.00           H+0
HETATM   33  H   UNK     0       6.311  11.344   0.000  0.00  0.00           H+0
HETATM   34  H   UNK     0      10.312  10.574   0.000  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   27                                                  
CONECT    7    6    8   28                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   29                                                  
CONECT   10    9   11   30                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   31                                                  
CONECT   13   12   14   32                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   33                                                  
CONECT   16   15   17   34                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   21                                                       
CONECT   20   22   23                                                       
CONECT   21   19   23   24                                                  
CONECT   22   20   25   26                                                  
CONECT   23   20   21                                                       
CONECT   24   21                                                            
CONECT   25   22                                                            
CONECT   26   22                                                            
CONECT   27    6                                                            
CONECT   28    7                                                            
CONECT   29    9                                                            
CONECT   30   10                                                            
CONECT   31   12                                                            
CONECT   32   13                                                            
CONECT   33   15                                                            
CONECT   34   16                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   66    0
END

Download
3D PDB for NP0334126 (N-Arachidonoyl glycine)
Download
SMILES for NP0334126 (N-Arachidonoyl glycine)
[H]\C(CCCCC)=C(\[H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCC(O)=NCC(O)=O
Download
INCHI for NP0334126 (N-Arachidonoyl glycine)
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+
Download
View in JSmol
Synonyms
ValueSource
N-Arachidonoylglycinic acidGenerator
2-{[(5E,8E,11E,14E)-1-hydroxyicosa-5,8,11,14-tetraen-1-ylidene]amino}acetateGenerator
Chemical FormulaC22H35NO3
Average Mass361.5260 Da
Monoisotopic Mass361.26169 Da
IUPAC Name2-{[(5E,8E,11E,14E)-1-hydroxyicosa-5,8,11,14-tetraen-1-ylidene]amino}acetic acid
Traditional Name{[(5E,8E,11E,14E)-1-hydroxyicosa-5,8,11,14-tetraen-1-ylidene]amino}acetic acid
CAS Registry NumberNot Available
SMILES
[H]\C(CCCCC)=C(\[H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])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 KeyYLEARPUNMCCKMP-CGRWFSSPSA-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 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.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassCarboxylic acids and derivatives  
Sub ClassAmino acids, peptides, and analogues  
Direct ParentN-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 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
logP6.45ALOGPS
logP6.3ChemAxon
logS-6.3ALOGPS
pKa (Strongest Acidic)4.03ChemAxon
pKa (Strongest Basic)1.98ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area69.89 ŲChemAxon
Rotatable Bond Count16ChemAxon
Refractivity113.28 m³·mol⁻¹ChemAxon
Polarizability42.76 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
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 Compound5353806  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available