MiMeDB: Showing metabocard for PhosphoribosylformiminoAICAR-phosphate (MMDBc0029930)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-17 23:47:15 UTC

Update Date

2022-08-31 17:37:41 UTC

Metabolite ID

MMDBc0029930

Metabolite Identification

Common Name

PhosphoribosylformiminoAICAR-phosphate

Description

Phosphoribosylformiminoaicar-phosphate 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.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02241203542D          

 37 39  0  0  0  0            999 V2000
    7.1889  -14.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9426  -13.8404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2751  -14.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4946  -14.4535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0821  -15.1679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6620  -15.5484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8774  -15.2935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2643  -15.8456    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.7122  -15.2324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8163  -16.4587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6512  -16.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4744  -13.7634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1141  -13.0334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3151  -14.3672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000  -15.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6205  -14.9485    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1054  -15.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9304  -15.6159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8504  -16.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1853  -16.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5179  -16.8854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0658  -16.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4528  -16.1034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8943  -17.4624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4153  -14.9485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1604  -14.1639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2403  -14.9485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8278  -13.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4953  -14.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2799  -13.9089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7252  -15.6159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8278  -12.8539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5423  -12.4414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5423  -11.6164    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   14.3673  -11.6164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7173  -11.6164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5423  -10.7914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  3  1  0  0  0  0
  7  6  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
 11  8  1  0  0  0  0
  7  8  1  0  0  0  0
 12  1  1  0  0  0  0
 13  2  1  0  0  0  0
 14  4  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 18 17  1  0  0  0  0
 19 17  2  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 21 20  2  0  0  0  0
 16 17  1  0  0  0  0
 22 19  1  0  0  0  0
 23 22  2  0  0  0  0
 24 22  1  0  0  0  0
 26 25  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
 29 27  1  0  0  0  0
 29 28  1  0  0  0  0
 18 25  1  0  0  0  0
 30 29  1  0  0  0  0
 31 27  1  0  0  0  0
 32 28  1  0  0  0  0
 33 32  1  0  0  0  0
 35 34  2  0  0  0  0
 36 34  1  0  0  0  0
 37 34  1  0  0  0  0
 33 34  1  0  0  0  0
M  END


  Mrv0541 02241203542D          

 37 39  0  0  0  0            999 V2000
    7.1889  -14.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9426  -13.8404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2751  -14.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4946  -14.4535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0821  -15.1679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6620  -15.5484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8774  -15.2935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2643  -15.8456    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.7122  -15.2324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8163  -16.4587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6512  -16.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4744  -13.7634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1141  -13.0334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3151  -14.3672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000  -15.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6205  -14.9485    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1054  -15.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9304  -15.6159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8504  -16.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1853  -16.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5179  -16.8854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0658  -16.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4528  -16.1034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8943  -17.4624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4153  -14.9485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1604  -14.1639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2403  -14.9485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8278  -13.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4953  -14.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2799  -13.9089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7252  -15.6159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8278  -12.8539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5423  -12.4414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5423  -11.6164    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   14.3673  -11.6164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7173  -11.6164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5423  -10.7914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  3  1  0  0  0  0
  7  6  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
 11  8  1  0  0  0  0
  7  8  1  0  0  0  0
 12  1  1  0  0  0  0
 13  2  1  0  0  0  0
 14  4  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 18 17  1  0  0  0  0
 19 17  2  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 21 20  2  0  0  0  0
 16 17  1  0  0  0  0
 22 19  1  0  0  0  0
 23 22  2  0  0  0  0
 24 22  1  0  0  0  0
 26 25  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
 29 27  1  0  0  0  0
 29 28  1  0  0  0  0
 18 25  1  0  0  0  0
 30 29  1  0  0  0  0
 31 27  1  0  0  0  0
 32 28  1  0  0  0  0
 33 32  1  0  0  0  0
 35 34  2  0  0  0  0
 36 34  1  0  0  0  0
 37 34  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0029930

> <DATABASE_NAME>
MIME

> <SMILES>
NC(=O)C1=C(\N=C\NC2OC(COP(O)(O)=O)C(O)C2O)N(C=N1)C1OC(COP(O)(O)=O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C15H25N5O15P2/c16-12(25)7-13(17-3-18-14-10(23)8(21)5(34-14)1-32-36(26,27)28)20(4-19-7)15-11(24)9(22)6(35-15)2-33-37(29,30)31/h3-6,8-11,14-15,21-24H,1-2H2,(H2,16,25)(H,17,18)(H2,26,27,28)(H2,29,30,31)

> <INCHI_KEY>
QOUSHGMTBIIAHR-UHFFFAOYSA-N

> <FORMULA>
C15H25N5O15P2

> <MOLECULAR_WEIGHT>
577.331

> <EXACT_MASS>
577.082238179

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
48.55741570038552

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
({5-[(E)-N'-(4-carbamoyl-1-{3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl}-1H-imidazol-5-yl)imidamido]-3,4-dihydroxyoxolan-2-yl}methoxy)phosphonic acid

> <ALOGPS_LOGP>
-1.76

> <JCHEM_LOGP>
-5.499596393332747

> <ALOGPS_LOGS>
-2.00

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.6873312196662251

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.210523495823332

> <JCHEM_PKA_STRONGEST_BASIC>
6.74616566724401

> <JCHEM_POLAR_SURFACE_AREA>
318.20000000000005

> <JCHEM_REFRACTIVITY>
114.57389999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.75e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{5-[(E)-N'-(5-carbamoyl-3-{3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl}imidazol-4-yl)imidamido]-3,4-dihydroxyoxolan-2-yl}methoxyphosphonic 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  C   UNK     0      13.419 -26.462   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.826 -25.835   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.580 -27.993   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.857 -26.980   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      15.087 -28.313   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      12.436 -29.024   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      10.971 -28.548   0.000  0.00  0.00           O+0
HETATM    8  P   UNK     0       9.827 -29.578   0.000  0.00  0.00           P+0
HETATM    9  O   UNK     0       8.796 -28.434   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      10.857 -30.723   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       8.682 -30.609   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      12.086 -25.692   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      15.146 -24.329   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0      17.388 -26.819   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      18.293 -28.065   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      19.825 -27.904   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      20.730 -29.150   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      22.270 -29.150   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      20.254 -30.614   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      22.746 -30.614   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      21.500 -31.519   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      18.789 -31.090   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      17.645 -30.060   0.000  0.00  0.00           O+0
HETATM   24  N   UNK     0      18.469 -32.596   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      23.175 -27.904   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      22.699 -26.439   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      24.715 -27.904   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      23.945 -25.534   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      25.191 -26.439   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      26.656 -25.963   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      25.620 -29.150   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      23.945 -23.994   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      25.279 -23.224   0.000  0.00  0.00           O+0
HETATM   34  P   UNK     0      25.279 -21.684   0.000  0.00  0.00           P+0
HETATM   35  O   UNK     0      26.819 -21.684   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      23.739 -21.684   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      25.279 -20.144   0.000  0.00  0.00           O+0
CONECT    1    2    3   12                                                  
CONECT    2    1    4   13                                                  
CONECT    3    1    5    6                                                  
CONECT    4    2    5   14                                                  
CONECT    5    3    4                                                       
CONECT    6    3    7                                                       
CONECT    7    6    8                                                       
CONECT    8    9   10   11    7                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8                                                            
CONECT   12    1                                                            
CONECT   13    2                                                            
CONECT   14    4   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   18   19   16                                                  
CONECT   18   17   20   25                                                  
CONECT   19   17   21   22                                                  
CONECT   20   18   21                                                       
CONECT   21   19   20                                                       
CONECT   22   19   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   26   27   18                                                  
CONECT   26   25   28                                                       
CONECT   27   25   29   31                                                  
CONECT   28   26   29   32                                                  
CONECT   29   27   28   30                                                  
CONECT   30   29                                                            
CONECT   31   27                                                            
CONECT   32   28   33                                                       
CONECT   33   32   34                                                       
CONECT   34   35   36   37   33                                             
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   34                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   78    0
END

Synonyms

Value	Source
PhosphoribosylformiminoAICAR-phosphoric acid	Generator
Phosphoribosyl-formimino-aicar-p	HMDB
Phosphoribosylformiminoaicar-p	HMDB

Molecular Formula

C₁₅H₂₅N₅O₁₅P₂

Average Mass

577.331

Monoisotopic Mass

577.082238179

IUPAC Name

({5-[(E)-N'-(4-carbamoyl-1-{3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl}-1H-imidazol-5-yl)imidamido]-3,4-dihydroxyoxolan-2-yl}methoxy)phosphonic acid

Traditional Name

{5-[(E)-N'-(5-carbamoyl-3-{3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl}imidazol-4-yl)imidamido]-3,4-dihydroxyoxolan-2-yl}methoxyphosphonic acid

CAS Registry Number

Not Available

SMILES

NC(=O)C1=C(\N=C\NC2OC(COP(O)(O)=O)C(O)C2O)N(C=N1)C1OC(COP(O)(O)=O)C(O)C1O

InChI Identifier

InChI=1S/C15H25N5O15P2/c16-12(25)7-13(17-3-18-14-10(23)8(21)5(34-14)1-32-36(26,27)28)20(4-19-7)15-11(24)9(22)6(35-15)2-33-37(29,30)31/h3-6,8-11,14-15,21-24H,1-2H2,(H2,16,25)(H,17,18)(H2,26,27,28)(H2,29,30,31)

InChI Key

QOUSHGMTBIIAHR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenethylamines. Phenethylamines are compounds containing a phenethylamine moiety, which consists of a phenyl group substituted at the second position by an ethan-1-amine.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenethylamines

Direct Parent

Phenethylamines

Alternative Parents

Substituents

Phenethylamine
2-arylethylamine
Aralkylamine
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Primary amine
Organonitrogen compound
Primary aliphatic amine
Amine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

alkaloid (CHEBI:18397 )
aralkylamine (CHEBI:18397 )
phenylethylamine (CHEBI:18397 )
Biogenic amines (C05332 )

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	5.75 g/L	ALOGPS
logP	-1.8	ALOGPS
logP	-5.5	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	1.21	ChemAxon
pKa (Strongest Basic)	6.75	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	318.2 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	114.57 m³·mol⁻¹	ChemAxon
Polarizability	48.56 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-06rb-5203950000-1dd77522ba2f13d4d3fb	2017-09-01	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-05c2-8300967000-9abc77176f81b5e03cbd	2017-10-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0229130000-e38179f09b1f68275733	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0uxs-0829000000-7451c604ab5b95a8d175	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-0896000000-cce14401ee652e0b0313	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-01t9-8419340000-3b620b7917f57a0e379b	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9303000000-8fd246c286b64587a307	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-28c9f8fc9fcddd0070c1	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

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

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

External Links

HMDB ID

HMDB0012277

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB028909

KNApSAcK ID

Not Available

Chemspider ID

987

KEGG Compound ID

C04896

BioCyc ID

PHOSPHORIBOSYL-FORMIMINO-AICAR-P

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

1012

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 PhosphoribosylformiminoAICAR-phosphate (MMDBc0029930)

MOL for #<Metabolite:0x00007feca95ba9f8>

3D MOL for #<Metabolite:0x00007feca95ba9f8>

3D SDF for #<Metabolite:0x00007feca95ba9f8>

3D-SDF for #<Metabolite:0x00007feca95ba9f8>

PDB for #<Metabolite:0x00007feca95ba9f8>

3D PDB for #<Metabolite:0x00007feca95ba9f8>

SMILES for #<Metabolite:0x00007feca95ba9f8>

INCHI for #<Metabolite:0x00007feca95ba9f8>

Structure for #<Metabolite:0x00007feca95ba9f8>

3D Structure for #<Metabolite:0x00007feca95ba9f8>