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Showing metabocard for N-acetylglutamyl-phosphate (HMDB0304422)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 09:39:48 UTC
Update Date2021-09-24 09:39:48 UTC
HMDB IDHMDB0304422
Secondary Accession NumbersNone
Metabolite Identification
Common NameN-acetylglutamyl-phosphate
Description4-[(1-oxidoethylidene)amino]-5-oxo-5-(phosphonooxy)pentanoate belongs to the class of organic compounds known as glutamic acid and derivatives. Glutamic acid and derivatives are compounds containing glutamic acid or a derivative thereof resulting from reaction of glutamic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review very few articles have been published on 4-[(1-oxidoethylidene)amino]-5-oxo-5-(phosphonooxy)pentanoate.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0304422 (N-acetylglutamyl-phosphate)


  Mrv1533007131517152D          

 17 16  0  0  0  0            999 V2000
    2.9684   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.6039    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.2375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.9684    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    0.4125    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  5  1  0  0  0  0
  8  4  2  0  0  0  0
  8  5  1  4  0  0  0
  9  4  1  0  0  0  0
 10  6  2  0  0  0  0
 11  6  1  0  0  0  0
 12  7  2  0  0  0  0
 16  7  1  0  0  0  0
 17 13  1  0  0  0  0
 17 14  1  0  0  0  0
 17 15  2  0  0  0  0
 17 16  1  0  0  0  0
M  CHG  2   9  -1  11  -1
M  END
Download

3D MOL for HMDB0304422 (N-acetylglutamyl-phosphate)

HMDB0304422
     RDKit          3D
N-acetylglutamyl-phosphate
 27 26  0  0  0  0  0  0  0  0999 V2000
   -2.2524   -2.7083   -0.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6303   -1.5633   -0.8119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9376   -1.3973   -2.1407 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.8440   -0.8109   -0.1402 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1458    0.3368   -0.6571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4775    1.5066    0.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9850    1.7774    0.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1785    2.9231    1.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2130    2.7447    2.3710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3202    4.1824    0.6274 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.3232    0.1350   -0.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1413    0.9998   -0.9758 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8258   -1.0414   -0.0483 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5310   -1.2667    0.0426 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.8458   -2.7351    0.0219 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1068   -0.4934    1.4137 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1646   -0.5633   -1.3782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0400   -2.2435    0.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5381   -3.1913    0.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7636   -3.4141   -0.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4197    0.5647   -1.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2087    1.2344    1.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0028    2.3993   -0.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4943    0.8441    0.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3620    1.9510   -0.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3889   -0.5062    2.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4860    0.3353   -1.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  5 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 14 17  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  0
  7 25  1  0
 16 26  1  0
 17 27  1  0
M  CHG  2   3  -1  10  -1
M  END
Download

3D SDF for HMDB0304422 (N-acetylglutamyl-phosphate)


  Mrv1533007131517152D          

 17 16  0  0  0  0            999 V2000
    2.9684   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.6039    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.2375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.9684    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    0.4125    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  5  1  0  0  0  0
  8  4  2  0  0  0  0
  8  5  1  4  0  0  0
  9  4  1  0  0  0  0
 10  6  2  0  0  0  0
 11  6  1  0  0  0  0
 12  7  2  0  0  0  0
 16  7  1  0  0  0  0
 17 13  1  0  0  0  0
 17 14  1  0  0  0  0
 17 15  2  0  0  0  0
 17 16  1  0  0  0  0
M  CHG  2   9  -1  11  -1
M  END
> <DATABASE_ID>
HMDB0304422

> <DATABASE_NAME>
hmdb

> <SMILES>
CC([O-])=NC(CCC([O-])=O)C(=O)OP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H12NO8P/c1-4(9)8-5(2-3-6(10)11)7(12)16-17(13,14)15/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H2,13,14,15)/p-2

> <INCHI_KEY>
OJJHFKVRJCQKLN-UHFFFAOYSA-L

> <FORMULA>
C7H10NO8P

> <MOLECULAR_WEIGHT>
267.131

> <EXACT_MASS>
267.015500444

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
21.40996530591545

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(1-oxidoethylidene)amino]-5-oxo-5-(phosphonooxy)pentanoate

> <ALOGPS_LOGP>
-0.56

> <JCHEM_LOGP>
-1.4645594776919435

> <ALOGPS_LOGS>
-1.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.995580549455925

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.429299148820376

> <JCHEM_PKA_STRONGEST_BASIC>
0.7361866865892461

> <JCHEM_POLAR_SURFACE_AREA>
159.38

> <JCHEM_REFRACTIVITY>
73.8003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.94e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(1-oxidoethylidene)amino]-5-oxo-5-(phosphonooxy)pentanoate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0304422 (N-acetylglutamyl-phosphate)

HMDB0304422
     RDKit          3D
N-acetylglutamyl-phosphate
 27 26  0  0  0  0  0  0  0  0999 V2000
   -2.2524   -2.7083   -0.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6303   -1.5633   -0.8119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9376   -1.3973   -2.1407 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.8440   -0.8109   -0.1402 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1458    0.3368   -0.6571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4775    1.5066    0.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9850    1.7774    0.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1785    2.9231    1.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2130    2.7447    2.3710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3202    4.1824    0.6274 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.3232    0.1350   -0.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1413    0.9998   -0.9758 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8258   -1.0414   -0.0483 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5310   -1.2667    0.0426 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.8458   -2.7351    0.0219 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1068   -0.4934    1.4137 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1646   -0.5633   -1.3782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0400   -2.2435    0.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5381   -3.1913    0.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7636   -3.4141   -0.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4197    0.5647   -1.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2087    1.2344    1.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0028    2.3993   -0.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4943    0.8441    0.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3620    1.9510   -0.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3889   -0.5062    2.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4860    0.3353   -1.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  5 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 14 17  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  0
  7 25  1  0
 16 26  1  0
 17 27  1  0
M  CHG  2   3  -1  10  -1
M  END
Download

PDB for HMDB0304422 (N-acetylglutamyl-phosphate)

HEADER    PROTEIN                                 13-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUL-15         0                                  
HETATM    1  C   UNK     0       5.541  -3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.541  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.207  -0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.206   0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.541   0.770   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       4.207  -1.540   0.000  0.00  0.00           N+0
HETATM    9  O   UNK     0       6.875  -1.540   0.000  0.00  0.00           O-1
HETATM   10  O   UNK     0      -1.127   0.000   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       0.206   2.310   0.000  0.00  0.00           O-1
HETATM   12  O   UNK     0       5.541   2.310   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       9.542   1.540   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       8.978  -0.564   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       7.438   2.104   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       6.875  -0.000   0.000  0.00  0.00           O+0
HETATM   17  P   UNK     0       8.208   0.770   0.000  0.00  0.00           P+0
CONECT    1    4                                                            
CONECT    2    3    5                                                       
CONECT    3    2    6                                                       
CONECT    4    1    8    9                                                  
CONECT    5    2    7    8                                                  
CONECT    6    3   10   11                                                  
CONECT    7    5   12   16                                                  
CONECT    8    4    5                                                       
CONECT    9    4                                                            
CONECT   10    6                                                            
CONECT   11    6                                                            
CONECT   12    7                                                            
CONECT   13   17                                                            
CONECT   14   17                                                            
CONECT   15   17                                                            
CONECT   16    7   17                                                       
CONECT   17   13   14   15   16                                             
MASTER        0    0    0    0    0    0    0    0   17    0   32    0
END
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3D PDB for HMDB0304422 (N-acetylglutamyl-phosphate)

COMPND    HMDB0304422
HETATM    1  C1  UNL     1      -2.252  -2.708  -0.067  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.630  -1.563  -0.812  1.00  0.00           C  
HETATM    3  O1  UNL     1      -1.938  -1.397  -2.141  1.00  0.00           O1-
HETATM    4  N1  UNL     1      -0.844  -0.811  -0.140  1.00  0.00           N  
HETATM    5  C3  UNL     1      -0.146   0.337  -0.657  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.477   1.507   0.240  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.985   1.777   0.250  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.179   2.923   1.146  1.00  0.00           C  
HETATM    9  O2  UNL     1      -2.213   2.745   2.371  1.00  0.00           O  
HETATM   10  O3  UNL     1      -2.320   4.182   0.627  1.00  0.00           O1-
HETATM   11  C7  UNL     1       1.323   0.135  -0.578  1.00  0.00           C  
HETATM   12  O4  UNL     1       2.141   1.000  -0.976  1.00  0.00           O  
HETATM   13  O5  UNL     1       1.826  -1.041  -0.048  1.00  0.00           O  
HETATM   14  P1  UNL     1       3.531  -1.267   0.043  1.00  0.00           P  
HETATM   15  O6  UNL     1       3.846  -2.735   0.022  1.00  0.00           O  
HETATM   16  O7  UNL     1       4.107  -0.493   1.414  1.00  0.00           O  
HETATM   17  O8  UNL     1       4.165  -0.563  -1.378  1.00  0.00           O  
HETATM   18  H1  UNL     1      -3.040  -2.243   0.573  1.00  0.00           H  
HETATM   19  H2  UNL     1      -1.538  -3.191   0.609  1.00  0.00           H  
HETATM   20  H3  UNL     1      -2.764  -3.414  -0.750  1.00  0.00           H  
HETATM   21  H4  UNL     1      -0.420   0.565  -1.707  1.00  0.00           H  
HETATM   22  H5  UNL     1      -0.209   1.234   1.271  1.00  0.00           H  
HETATM   23  H6  UNL     1      -0.003   2.399  -0.154  1.00  0.00           H  
HETATM   24  H7  UNL     1      -2.494   0.844   0.624  1.00  0.00           H  
HETATM   25  H8  UNL     1      -2.362   1.951  -0.775  1.00  0.00           H  
HETATM   26  H9  UNL     1       3.389  -0.506   2.095  1.00  0.00           H  
HETATM   27  H10 UNL     1       4.486   0.335  -1.100  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3    4    4
CONECT    4    5
CONECT    5    6   11   21
CONECT    6    7   22   23
CONECT    7    8   24   25
CONECT    8    9    9   10
CONECT   11   12   12   13
CONECT   13   14
CONECT   14   15   15   16   17
CONECT   16   26
CONECT   17   27
END
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SMILES for HMDB0304422 (N-acetylglutamyl-phosphate)

CC([O-])=NC(CCC([O-])=O)C(=O)OP(O)(O)=O
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INCHI for HMDB0304422 (N-acetylglutamyl-phosphate)

InChI=1S/C7H12NO8P/c1-4(9)8-5(2-3-6(10)11)7(12)16-17(13,14)15/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H2,13,14,15)/p-2
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View in JSmolView Stereo Labels
Synonyms
ValueSource
4-[(1-Oxidoethylidene)amino]-5-oxo-5-(phosphonooxy)pentanoic acidGenerator
N-Acetylglutamyl-phosphoric acidGenerator
Chemical FormulaC7H10NO8P
Average Molecular Weight267.131
Monoisotopic Molecular Weight267.015500444
IUPAC Name4-[(1-oxidoethylidene)amino]-5-oxo-5-(phosphonooxy)pentanoate
Traditional Name4-[(1-oxidoethylidene)amino]-5-oxo-5-(phosphonooxy)pentanoate
CAS Registry NumberNot Available
SMILES
CC([O-])=NC(CCC([O-])=O)C(=O)OP(O)(O)=O
InChI Identifier
InChI=1S/C7H12NO8P/c1-4(9)8-5(2-3-6(10)11)7(12)16-17(13,14)15/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H2,13,14,15)/p-2
InChI KeyOJJHFKVRJCQKLN-UHFFFAOYSA-L
Chemical Taxonomy
Description Belongs to the class of organic compounds known as glutamic acid and derivatives. Glutamic acid and derivatives are compounds containing glutamic acid or a derivative thereof resulting from reaction of glutamic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentGlutamic acid and derivatives
Alternative Parents
Substituents
  • Glutamic acid or derivatives
  • N-acyl-alpha amino acid or derivatives
  • Phosphoethanolamine
  • Acyl monophosphate
  • Acyl phosphate
  • Dicarboxylic acid or derivatives
  • Organic phosphoric acid derivative
  • Fatty acid
  • Acetamide
  • Secondary carboxylic acid amide
  • Carboxylic acid salt
  • Carboxamide group
  • Carboxylic acid
  • Carbonyl group
  • Organic salt
  • Organopnictogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organic anion
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-0.56ALOGPS
logP-1.5ChemAxon
logS-1.2ALOGPS
pKa (Strongest Acidic)1.43ChemAxon
pKa (Strongest Basic)0.74ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area159.38 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity73.8 m³·mol⁻¹ChemAxon
Polarizability21.41 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+156.51932859911
AllCCS[M+H-H2O]+153.19932859911
AllCCS[M+Na]+160.48232859911
AllCCS[M+NH4]+159.59832859911
AllCCS[M-H]-145.88632859911
AllCCS[M+Na-2H]-146.18632859911
AllCCS[M+HCOO]-146.60732859911
DeepCCS[M+H]+140.35430932474
DeepCCS[M-H]-138.18230932474
DeepCCS[M-2H]-171.43930932474
DeepCCS[M+Na]+146.37230932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
N-acetylglutamyl-phosphate,1TMS,isomer #1CC([O-])=NC(CCC(=O)[O-])C(=O)OP(=O)(O)O[Si](C)(C)C1976.0Semi standard non polar33892256
N-acetylglutamyl-phosphate,1TMS,isomer #1CC([O-])=NC(CCC(=O)[O-])C(=O)OP(=O)(O)O[Si](C)(C)C1937.3Standard non polar33892256
N-acetylglutamyl-phosphate,1TMS,isomer #1CC([O-])=NC(CCC(=O)[O-])C(=O)OP(=O)(O)O[Si](C)(C)C2926.6Standard polar33892256
N-acetylglutamyl-phosphate,2TMS,isomer #1CC([O-])=NC(CCC(=O)[O-])C(=O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C2005.4Semi standard non polar33892256
N-acetylglutamyl-phosphate,2TMS,isomer #1CC([O-])=NC(CCC(=O)[O-])C(=O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C2053.4Standard non polar33892256
N-acetylglutamyl-phosphate,2TMS,isomer #1CC([O-])=NC(CCC(=O)[O-])C(=O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C2514.0Standard polar33892256
N-acetylglutamyl-phosphate,1TBDMS,isomer #1CC([O-])=NC(CCC(=O)[O-])C(=O)OP(=O)(O)O[Si](C)(C)C(C)(C)C2203.5Semi standard non polar33892256
N-acetylglutamyl-phosphate,1TBDMS,isomer #1CC([O-])=NC(CCC(=O)[O-])C(=O)OP(=O)(O)O[Si](C)(C)C(C)(C)C2172.9Standard non polar33892256
N-acetylglutamyl-phosphate,1TBDMS,isomer #1CC([O-])=NC(CCC(=O)[O-])C(=O)OP(=O)(O)O[Si](C)(C)C(C)(C)C3006.8Standard polar33892256
N-acetylglutamyl-phosphate,2TBDMS,isomer #1CC([O-])=NC(CCC(=O)[O-])C(=O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2413.3Semi standard non polar33892256
N-acetylglutamyl-phosphate,2TBDMS,isomer #1CC([O-])=NC(CCC(=O)[O-])C(=O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2478.3Standard non polar33892256
N-acetylglutamyl-phosphate,2TBDMS,isomer #1CC([O-])=NC(CCC(=O)[O-])C(=O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2691.9Standard polar33892256
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB031029
KNApSAcK IDNot Available
Chemspider ID15930237
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound17792718
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available