Marvin  12120716322D          

 22 23  0  0  1  0            999 V2000
   -0.2169    0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7018    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2169   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5268   -0.0001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0118    0.6674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0118   -0.6675    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7965    0.4123    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7964   -0.4127    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7568   -1.4521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4639   -0.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4639    0.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4718    1.4521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9888    0.5620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1489    1.7180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2176    0.5617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6466    0.5616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9321    0.1492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9322    0.9742    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   -4.9322    1.7992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1  2  2  0  0  0  0
  2 15  1  0  0  0  0
  3  1  1  0  0  0  0
  6  3  1  1  0  0  0
  3  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  5  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  9  7  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  6  0  0  0
  9 13  1  1  0  0  0
 10  9  1  0  0  0  0
 10 12  1  6  0  0  0
 13 18  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 18 21  1  0  0  0  0
 21 19  1  0  0  0  0
 21 20  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
> <ID>
CHEBI:28413

> <NAME>
5-amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxylic acid

> <STAR>
3

> <SECONDARY_ID>
CHEBI:12103; CHEBI:18968; CHEBI:575

> <SYNONYM>
5-amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxylic acid; 5-Amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxylate; 5'-Phosphoribosyl-5-amino-4-imidazolecarboxylate; 5'-Phosphoribosyl-4-carboxy-5-aminoimidazole; 1-(5-Phospho-D-ribosyl)-5-amino-4-imidazolecarboxylate; 1-(5'-Phosphoribosyl)-5-amino-4-imidazolecarboxylate; 1-(5'-Phosphoribosyl)-5-amino-4-carboxyimidazole; 1-(5'-Phosphoribosyl)-4-carboxy-5-aminoimidazole

> <IUPAC_NAME>
5-amino-1-(5-O-phosphono-beta-D-ribofuranosyl)-1H-imidazole-4-carboxylic acid

> <FORMULA>
C9H14N3O9P

> <MASS>
339.19604

> <MONOISOTOPIC_MASS>
339.04677

> <CHARGE>
0

> <SMILES>
Nc1c(ncn1[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O)C(O)=O

> <INCHI>
InChI=1S/C9H14N3O9P/c10-7-4(9(15)16)11-2-12(7)8-6(14)5(13)3(21-8)1-20-22(17,18)19/h2-3,5-6,8,13-14H,1,10H2,(H,15,16)(H2,17,18,19)/t3-,5-,6-,8-/m1/s1

> <INCHIKEY>
XFVULMDJZXYMSG-ZIYNGMLESA-N

> <KEGG_COMPOUND_ACCESSION>
C04751

> <PDBECHEM_ACCESSION>
C2R

$$$$