MiMeDB: Showing metabocard for Phosphoribulosylformimino-AICAR-P (MMDBc0029931)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-17 23:47:17 UTC

Update Date

2022-08-31 17:37:41 UTC

Metabolite ID

MMDBc0029931

Metabolite Identification

Common Name

Phosphoribulosylformimino-AICAR-P

Description

Phosphoribulosylformimino-aicar-p is a member of the chemical class known as 1-Phosphoribosyl-imidazolecarboxamides. These are organic compounds containing the imidazolecarboxamide linked to a ribose phosphate through a 1-2 bond. PRFAR is catalyzed by imidazole glycerol phosphate syntahse. Imidazole glycerol phosphate (IGP) synthase is a glutamine amidotransferase that catalyzes the formation of IGP and 5-aminoimidazole-4-carboxamide ribonucleotide (AICAR) from N(1)-[(5'-phosphoribulosyl)formimino]-5-aminoimidazole-4-car boxamide ribonucleotide (PRFAR). (PMID 10733892 ). 5-((5-phospho-1-deoxyribulos-1-ylamino)methylideneamino)-1-(5-phosphoribosyl)imidazole-4-carboxamide is an intermediate in the histidine biosynthesis pathway. It is a substrate for the enzyme 1-(5-phosphoribosyl)-5-[(5-phosphoribosylamino)methylideneamino] imidazole-4-carboxamide isomerase which catalyzes the reaction 1-(5-phosphoribosyl)-5-((5-phosphoribosylamino)methylideneamino)imidazole-4-carboxamide = 5-((5-phospho-1-deoxyribulos-1-ylamino)methylideneamino)-1-(5-phosphoribosyl)imidazole-4-carboxamide.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02241203542D          

 37 38  0  0  1  0            999 V2000
    6.2245  -12.8490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2245  -12.0240    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.0495  -12.0240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3995  -12.0240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2245  -11.1990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3679  -14.0865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6535  -14.4990    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3679  -15.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6535  -15.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9389  -14.0865    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0824  -15.3240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7969  -15.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5113  -15.3240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2258  -15.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9795  -15.4010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3120  -16.5570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5316  -16.0141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1190  -16.7286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6990  -17.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9144  -16.8542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8705  -17.9161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1511  -14.5940    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5990  -13.9809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9047  -14.2585    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0115  -13.2664    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8185  -13.4379    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4316  -12.8859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6192  -14.6710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6760  -12.5128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1609  -11.8453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8253  -11.0916    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   12.5790  -10.7560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0716  -11.4272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4897  -10.3380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9389  -15.7366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2245  -14.4990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9389  -13.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  2  1  0  0  0  0
  1  2  1  0  0  0  0
  7  6  1  1  0  0  0
  9  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 15 14  1  0  0  0  0
 16 14  2  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 18 17  2  0  0  0  0
 13 14  1  0  0  0  0
 19 16  1  0  0  0  0
 20 19  2  0  0  0  0
 21 19  1  0  0  0  0
 23 22  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 26 25  1  0  0  0  0
 22 15  1  1  0  0  0
 26 27  1  6  0  0  0
 24 28  1  6  0  0  0
 25 29  1  1  0  0  0
 30 29  1  0  0  0  0
 32 31  2  0  0  0  0
 33 31  1  0  0  0  0
 34 31  1  0  0  0  0
 30 31  1  0  0  0  0
 35  9  2  0  0  0  0
 10 36  1  6  0  0  0
 37 10  1  0  0  0  0
  1 37  1  0  0  0  0
M  END


  Mrv0541 02241203542D          

 37 38  0  0  1  0            999 V2000
    6.2245  -12.8490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2245  -12.0240    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.0495  -12.0240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3995  -12.0240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2245  -11.1990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3679  -14.0865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6535  -14.4990    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3679  -15.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6535  -15.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9389  -14.0865    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0824  -15.3240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7969  -15.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5113  -15.3240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2258  -15.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9795  -15.4010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3120  -16.5570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5316  -16.0141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1190  -16.7286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6990  -17.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9144  -16.8542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8705  -17.9161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1511  -14.5940    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5990  -13.9809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9047  -14.2585    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0115  -13.2664    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8185  -13.4379    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4316  -12.8859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6192  -14.6710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6760  -12.5128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1609  -11.8453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8253  -11.0916    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   12.5790  -10.7560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0716  -11.4272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4897  -10.3380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9389  -15.7366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2245  -14.4990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9389  -13.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  2  1  0  0  0  0
  1  2  1  0  0  0  0
  7  6  1  1  0  0  0
  9  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 15 14  1  0  0  0  0
 16 14  2  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 18 17  2  0  0  0  0
 13 14  1  0  0  0  0
 19 16  1  0  0  0  0
 20 19  2  0  0  0  0
 21 19  1  0  0  0  0
 23 22  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 26 25  1  0  0  0  0
 22 15  1  1  0  0  0
 26 27  1  6  0  0  0
 24 28  1  6  0  0  0
 25 29  1  1  0  0  0
 30 29  1  0  0  0  0
 32 31  2  0  0  0  0
 33 31  1  0  0  0  0
 34 31  1  0  0  0  0
 30 31  1  0  0  0  0
 35  9  2  0  0  0  0
 10 36  1  6  0  0  0
 37 10  1  0  0  0  0
  1 37  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0029931

> <DATABASE_NAME>
MIME

> <SMILES>
O[C@H](COP(=O)(O)O)[C@@H](O)C(=O)CN\C=N\C1=C(C(=O)N)N=CN1[C@H]1O[C@@H](COP(=O)(O)O)[C@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C15H25N5O15P2/c16-13(26)9-14(18-4-17-1-6(21)10(23)7(22)2-33-36(27,28)29)20(5-19-9)15-12(25)11(24)8(35-15)3-34-37(30,31)32/h4-5,7-8,10-12,15,22-25H,1-3H2,(H2,16,26)(H,17,18)(H2,27,28,29)(H2,30,31,32)/t7-,8+,10+,11+,12+,15+/m1/s1

> <INCHI_KEY>
BLKFNHOCHNCLII-IIZOACFYSA-N

> <FORMULA>
C15H25N5O15P2

> <MOLECULAR_WEIGHT>
577.331

> <EXACT_MASS>
577.082238179

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
48.230933805959594

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3R)-5-[(E)-N'-{4-carbamoyl-1-[(2S,3S,4R,5S)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]-1H-imidazol-5-yl}methenimidamido]-2,3-dihydroxy-4-oxopentyl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-1.96

> <JCHEM_LOGP>
-5.737363277603536

> <ALOGPS_LOGS>
-2.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.7934181691373459

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2972421904531268

> <JCHEM_PKA_STRONGEST_BASIC>
7.349247737604749

> <JCHEM_POLAR_SURFACE_AREA>
326.03999999999996

> <JCHEM_REFRACTIVITY>
116.21229999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.21e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3R)-5-[(E)-N'-{5-carbamoyl-3-[(2S,3S,4R,5S)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]imidazol-4-yl}methenimidamido]-2,3-dihydroxy-4-oxopentyl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0      11.619 -23.985   0.000  0.00  0.00           O+0
HETATM    2  P   UNK     0      11.619 -22.445   0.000  0.00  0.00           P+0
HETATM    3  O   UNK     0      13.159 -22.445   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      10.079 -22.445   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      11.619 -20.905   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      15.620 -26.295   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      14.287 -27.065   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.620 -29.375   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.287 -28.605   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.953 -26.295   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      16.954 -28.605   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      18.288 -29.375   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      19.621 -28.605   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      20.955 -29.375   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      22.362 -28.749   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      21.116 -30.906   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      23.392 -29.893   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      22.622 -31.227   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      19.971 -31.937   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      18.507 -31.461   0.000  0.00  0.00           O+0
HETATM   21  N   UNK     0      20.292 -33.443   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      22.682 -27.242   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      21.651 -26.098   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      24.089 -26.616   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      22.421 -24.764   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      23.928 -25.084   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      25.072 -24.054   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      25.423 -27.386   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      21.795 -23.357   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      22.700 -22.111   0.000  0.00  0.00           O+0
HETATM   31  P   UNK     0      22.074 -20.704   0.000  0.00  0.00           P+0
HETATM   32  O   UNK     0      23.481 -20.078   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      20.667 -21.331   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      21.447 -19.298   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      12.953 -29.375   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      11.619 -27.065   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      12.953 -24.755   0.000  0.00  0.00           C+0
CONECT    1    2   37                                                       
CONECT    2    3    4    5    1                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2                                                            
CONECT    6    7                                                            
CONECT    7    6    9   10                                                  
CONECT    8    9   11                                                       
CONECT    9    7    8   35                                                  
CONECT   10    7   36   37                                                  
CONECT   11    8   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   15   16   13                                                  
CONECT   15   14   17   22                                                  
CONECT   16   14   18   19                                                  
CONECT   17   15   18                                                       
CONECT   18   16   17                                                       
CONECT   19   16   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   23   24   15                                                  
CONECT   23   22   25                                                       
CONECT   24   22   26   28                                                  
CONECT   25   23   26   29                                                  
CONECT   26   24   25   27                                                  
CONECT   27   26                                                            
CONECT   28   24                                                            
CONECT   29   25   30                                                       
CONECT   30   29   31                                                       
CONECT   31   32   33   34   30                                             
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   31                                                            
CONECT   35    9                                                            
CONECT   36   10                                                            
CONECT   37   10    1                                                       
MASTER        0    0    0    0    0    0    0    0   37    0   76    0
END

Synonyms

Value	Source
Phosphoribulosyl-formimino-aicar-p	HMDB
Phosphoribulosylformiminoaicar-phosphate	HMDB
Prfar	HMDB

Molecular Formula

C₁₅H₂₅N₅O₁₅P₂

Average Mass

577.331

Monoisotopic Mass

577.082238179

IUPAC Name

{[(2R,3R)-5-[(E)-N'-{4-carbamoyl-1-[(2S,3S,4R,5S)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]-1H-imidazol-5-yl}methenimidamido]-2,3-dihydroxy-4-oxopentyl]oxy}phosphonic acid

Traditional Name

[(2R,3R)-5-[(E)-N'-{5-carbamoyl-3-[(2S,3S,4R,5S)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]imidazol-4-yl}methenimidamido]-2,3-dihydroxy-4-oxopentyl]oxyphosphonic acid

CAS Registry Number

Not Available

SMILES

O[C@H](COP(=O)(O)O)[C@@H](O)C(=O)CN\C=N\C1=C(C(=O)N)N=CN1[C@H]1O[C@@H](COP(=O)(O)O)[C@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C15H25N5O15P2/c16-13(26)9-14(18-4-17-1-6(21)10(23)7(22)2-33-36(27,28)29)20(5-19-9)15-12(25)11(24)8(35-15)3-34-37(30,31)32/h4-5,7-8,10-12,15,22-25H,1-3H2,(H2,16,26)(H,17,18)(H2,27,28,29)(H2,30,31,32)/t7-,8+,10+,11+,12+,15+/m1/s1

InChI Key

BLKFNHOCHNCLII-IIZOACFYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1-ribosyl-imidazolecarboxamides. These are organic compounds containing the imidazole ring linked to a ribose ring through a 1-2 bond.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Imidazole ribonucleosides and ribonucleotides

Sub Class

1-ribosyl-imidazolecarboxamides

Direct Parent

1-ribosyl-imidazolecarboxamides

Alternative Parents

Substituents

1-ribosyl-imidazolecarboxamide
Pentose-5-phosphate
Pentose phosphate
Glycosyl compound
N-glycosyl compound
Pentose monosaccharide
Monosaccharide phosphate
2-heteroaryl carboxamide
Monoalkyl phosphate
Imidazole-4-carbonyl group
Organic phosphoric acid derivative
Alkyl phosphate
Beta-hydroxy ketone
Acyloin
Phosphoric acid ester
N-substituted imidazole
Monosaccharide
Alpha-hydroxy ketone
Azole
Imidazole
Heteroaromatic compound
Vinylogous amide
Tetrahydrofuran
Secondary alcohol
Primary carboxylic acid amide
Carboxamide group
Ketone
Oxacycle
Organoheterocyclic compound
Propargyl-type 1,3-dipolar organic compound
Azacycle
Organic 1,3-dipolar compound
Amidine
Carboxylic acid derivative
Formamidine
Carboxylic acid amidine
Organooxygen compound
Organopnictogen compound
Carbonyl group
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Alcohol
Organic nitrogen compound
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	5.21 g/L	ALOGPS
logP	-2	ALOGPS
logP	-5.7	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	1.3	ChemAxon
pKa (Strongest Basic)	7.35	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	326.04 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	116.21 m³·mol⁻¹	ChemAxon
Polarizability	48.23 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-052b-8903320000-c6b662cea35d9d9398bb	2017-09-01	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-001m-9802376000-4e0678746bfb4b789df7	2017-10-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0129250000-34da0f09334273bb5733	2015-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014j-1749000000-35b2fd0c7ba2bf365cc0	2015-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-1953000000-905c7e021fac249fd064	2015-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-01t9-9677450000-0060eff9af2626729618	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9211000000-6721677e2439e38c5466	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-b9e22a6bd0b38386b60d	2015-09-15	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-22	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Proteobacteria	1	Human ; Human feces; Human feces; pleural fluid plaque; bal; Human stool	Unknown
Eukaryota/Fungi	Ascomycota	1	Human feces; Human saliva	Unknown

Exposure Sources

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

HMDB0012278

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB028910

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C04916

BioCyc ID

PHOSPHORIBULOSYL-FORMIMINO-AICAR-P

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53481398

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Wishart DS, Li C, Marcu A, Badran H, Pon A, Budinski Z, Patron J, Lipton D, Cao X, Oler E, Li K, Paccoud M, Hong C, Guo AC, Chan C, Wei W, Ramirez-Gaona M: PathBank: a comprehensive pathway database for model organisms. Nucleic Acids Res. 2020 Jan 8;48(D1):D470-D478. doi: 10.1093/nar/gkz861. [PubMed:31602464 ]

Showing metabocard for Phosphoribulosylformimino-AICAR-P (MMDBc0029931)

MOL for #<Metabolite:0x0000556b672bdf68>

3D MOL for #<Metabolite:0x0000556b672bdf68>

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