Showing metabocard for N5-Carboxyaminoimidazole ribonucleotide (MMDBc0029616)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-17 23:34:41 UTC
Update Date2022-08-31 13:59:47 UTC
Metabolite IDMMDBc0029616
Metabolite Identification
Common NameN5-Carboxyaminoimidazole ribonucleotide
DescriptionN5-carboxyaminoimidazole ribonucleotide is a member of the chemical class known as 1-Phosphoribosyl-imidazoles. These are organic compounds containing the imidazole ring linked to a ribose phosphate through a 1-2 bond. The carbamic acid, N5-carboxyaminoimidazole ribonucleotide (N5-CAIR) is an intermediate in purine biosynthesis in E. coli. (PMID 7918411 ) Formation of 4-carboxy-5-aminoimidazole ribonucleotide (CAIR) in the purine pathway in most prokaryotes requires ATP, HCO3-, aminoimidazole ribonucleotide (AIR), and the gene products PurK and PurE. PurK catalyzes the conversion of AIR to N5-carboxyaminoimidazole ribonucleotide (N5-CAIR) in a reaction that requires both ATP and HCO3-. PurE catalyzes the unusual rearrangement of N5-CAIR to CAIR.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f91f64c5da8>


  Mrv0541 02241203542D          

 22 23  0  0  0  0            999 V2000
   15.0263   -9.8191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4795  -11.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0263  -11.1539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3045  -11.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2417  -10.0740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7895  -12.4640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5742  -12.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5742  -11.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8439   -9.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5107  -10.4864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6286   -9.5220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2417  -10.8989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5346  -13.2486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2417  -12.6940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6724  -10.5839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2308   -9.2249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2421  -11.6861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2421  -13.3360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4171  -12.5110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0670  -12.5110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7895  -11.1291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2421  -12.5110    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  1  0  0  0  0
  2 20  1  0  0  0  0
  3 12  1  0  0  0  0
  3 10  2  0  0  0  0
  4  6  1  0  0  0  0
  4 21  1  0  0  0  0
  5 12  1  0  0  0  0
  5 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  8 21  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  2  0  0  0  0
 17 22  1  0  0  0  0
 18 22  1  0  0  0  0
 19 22  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007f91f64c5da8>

HMDB0012268
     RDKit          3D
N5-Carboxyaminoimidazole ribonucleotide
 36 37  0  0  0  0  0  0  0  0999 V2000
   -5.8579    1.0946   -0.4621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9863    1.6030    0.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3465    2.7171    1.0096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6993    1.0619    0.3421 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2718   -0.0781   -0.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9904   -0.8495   -1.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1637   -1.8233   -1.7222 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9574   -1.6930   -1.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0295   -0.6309   -0.3463 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9135   -0.1474    0.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0841    0.7053   -0.2219 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0888    0.0873   -0.5075 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3069    0.8755   -0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4211    0.1190   -0.3756 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8595    0.8613    0.1071 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.8519    1.1589    1.5996 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1307   -0.1902   -0.2840 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0931    2.3232   -0.7120 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1406   -1.2548    0.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2675   -1.4258    0.9434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0767   -1.2637    1.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6665   -2.5082    0.9407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7300    3.5630    0.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0002    1.5266    0.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0303   -0.7205   -1.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1046   -2.3545   -1.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3528    0.3900    1.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809    0.0035   -1.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3154    1.8668   -0.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2255    1.0203    1.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1342   -0.2648   -1.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6413    2.8999   -0.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1598   -2.0432   -0.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2676   -2.3327    1.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2022   -1.0716    2.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0254   -3.2249    0.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 15 18  1  0
 12 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
  9  5  1  0
 21 10  1  0
  3 23  1  0
  4 24  1  0
  6 25  1  0
  8 26  1  0
 10 27  1  0
 12 28  1  0
 13 29  1  0
 13 30  1  0
 17 31  1  0
 18 32  1  0
 19 33  1  0
 20 34  1  0
 21 35  1  0
 22 36  1  0
M  END
Download

3D SDF for #<Metabolite:0x00007f91f64c5da8>


  Mrv0541 02241203542D          

 22 23  0  0  0  0            999 V2000
   15.0263   -9.8191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4795  -11.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0263  -11.1539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3045  -11.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2417  -10.0740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7895  -12.4640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5742  -12.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5742  -11.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8439   -9.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5107  -10.4864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6286   -9.5220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2417  -10.8989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5346  -13.2486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2417  -12.6940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6724  -10.5839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2308   -9.2249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2421  -11.6861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2421  -13.3360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4171  -12.5110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0670  -12.5110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7895  -11.1291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2421  -12.5110    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  1  0  0  0  0
  2 20  1  0  0  0  0
  3 12  1  0  0  0  0
  3 10  2  0  0  0  0
  4  6  1  0  0  0  0
  4 21  1  0  0  0  0
  5 12  1  0  0  0  0
  5 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  8 21  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  2  0  0  0  0
 17 22  1  0  0  0  0
 18 22  1  0  0  0  0
 19 22  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0029616

> <DATABASE_NAME>
MIME

> <SMILES>
OC1C(COP(O)(O)=O)OC(C1O)N1C=NC=C1NC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H14N3O9P/c13-6-4(2-20-22(17,18)19)21-8(7(6)14)12-3-10-1-5(12)11-9(15)16/h1,3-4,6-8,11,13-14H,2H2,(H,15,16)(H2,17,18,19)

> <INCHI_KEY>
JHLXDWGVSYMXPL-UHFFFAOYSA-N

> <FORMULA>
C9H14N3O9P

> <MOLECULAR_WEIGHT>
339.1959

> <EXACT_MASS>
339.046765573

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
28.38011029681859

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1-{3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl}-1H-imidazol-5-yl)carbamic acid

> <ALOGPS_LOGP>
-2.13

> <JCHEM_LOGP>
-3.4212731610733864

> <ALOGPS_LOGS>
-2.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.2551828758389445

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1822089997363596

> <JCHEM_PKA_STRONGEST_BASIC>
5.825351746342738

> <JCHEM_POLAR_SURFACE_AREA>
183.6

> <JCHEM_REFRACTIVITY>
67.4528

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.61e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl}imidazol-4-ylcarbamic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for #<Metabolite:0x00007f91f64c5da8>

HMDB0012268
     RDKit          3D
N5-Carboxyaminoimidazole ribonucleotide
 36 37  0  0  0  0  0  0  0  0999 V2000
   -5.8579    1.0946   -0.4621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9863    1.6030    0.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3465    2.7171    1.0096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6993    1.0619    0.3421 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2718   -0.0781   -0.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9904   -0.8495   -1.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1637   -1.8233   -1.7222 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9574   -1.6930   -1.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0295   -0.6309   -0.3463 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9135   -0.1474    0.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0841    0.7053   -0.2219 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0888    0.0873   -0.5075 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3069    0.8755   -0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4211    0.1190   -0.3756 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8595    0.8613    0.1071 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.8519    1.1589    1.5996 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1307   -0.1902   -0.2840 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0931    2.3232   -0.7120 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1406   -1.2548    0.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2675   -1.4258    0.9434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0767   -1.2637    1.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6665   -2.5082    0.9407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7300    3.5630    0.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0002    1.5266    0.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0303   -0.7205   -1.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1046   -2.3545   -1.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3528    0.3900    1.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809    0.0035   -1.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3154    1.8668   -0.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2255    1.0203    1.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1342   -0.2648   -1.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6413    2.8999   -0.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1598   -2.0432   -0.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2676   -2.3327    1.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2022   -1.0716    2.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0254   -3.2249    0.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 15 18  1  0
 12 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
  9  5  1  0
 21 10  1  0
  3 23  1  0
  4 24  1  0
  6 25  1  0
  8 26  1  0
 10 27  1  0
 12 28  1  0
 13 29  1  0
 13 30  1  0
 17 31  1  0
 18 32  1  0
 19 33  1  0
 20 34  1  0
 21 35  1  0
 22 36  1  0
M  END
Download

PDB for #<Metabolite:0x00007f91f64c5da8>

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      28.049 -18.329   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      21.428 -22.020   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      28.049 -20.821   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      22.968 -22.020   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      26.585 -18.805   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      23.874 -23.266   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      25.339 -22.790   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      25.339 -21.250   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      23.975 -18.250   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      28.953 -19.575   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0      25.440 -17.774   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0      26.585 -20.345   0.000  0.00  0.00           N+0
HETATM   13  O   UNK     0      23.398 -24.731   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      26.585 -23.695   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      23.655 -19.757   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      22.831 -17.220   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      19.119 -21.814   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      19.119 -24.894   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      17.579 -23.354   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      20.658 -23.354   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      23.874 -20.774   0.000  0.00  0.00           O+0
HETATM   22  P   UNK     0      19.119 -23.354   0.000  0.00  0.00           P+0
CONECT    1   10    5                                                       
CONECT    2    4   20                                                       
CONECT    3   12   10                                                       
CONECT    4    2    6   21                                                  
CONECT    5    1   12   11                                                  
CONECT    6    4   13    7                                                  
CONECT    7    6    8   14                                                  
CONECT    8    7   21   12                                                  
CONECT    9   11   15   16                                                  
CONECT   10    1    3                                                       
CONECT   11    5    9                                                       
CONECT   12    3    5    8                                                  
CONECT   13    6                                                            
CONECT   14    7                                                            
CONECT   15    9                                                            
CONECT   16    9                                                            
CONECT   17   22                                                            
CONECT   18   22                                                            
CONECT   19   22                                                            
CONECT   20    2   22                                                       
CONECT   21    4    8                                                       
CONECT   22   17   18   19   20                                             
MASTER        0    0    0    0    0    0    0    0   22    0   46    0
END
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3D PDB for #<Metabolite:0x00007f91f64c5da8>

COMPND    HMDB0012268
HETATM    1  O1  UNL     1      -5.858   1.095  -0.462  1.00  0.00           O  
HETATM    2  C1  UNL     1      -4.986   1.603   0.273  1.00  0.00           C  
HETATM    3  O2  UNL     1      -5.347   2.717   1.010  1.00  0.00           O  
HETATM    4  N1  UNL     1      -3.699   1.062   0.342  1.00  0.00           N  
HETATM    5  C2  UNL     1      -3.272  -0.078  -0.390  1.00  0.00           C  
HETATM    6  C3  UNL     1      -3.990  -0.850  -1.274  1.00  0.00           C  
HETATM    7  N2  UNL     1      -3.164  -1.823  -1.722  1.00  0.00           N  
HETATM    8  C4  UNL     1      -1.957  -1.693  -1.155  1.00  0.00           C  
HETATM    9  N3  UNL     1      -2.030  -0.631  -0.346  1.00  0.00           N  
HETATM   10  C5  UNL     1      -0.913  -0.147   0.465  1.00  0.00           C  
HETATM   11  O3  UNL     1      -0.084   0.705  -0.222  1.00  0.00           O  
HETATM   12  C6  UNL     1       1.089   0.087  -0.508  1.00  0.00           C  
HETATM   13  C7  UNL     1       2.307   0.875  -0.010  1.00  0.00           C  
HETATM   14  O4  UNL     1       3.421   0.119  -0.376  1.00  0.00           O  
HETATM   15  P1  UNL     1       4.860   0.861   0.107  1.00  0.00           P  
HETATM   16  O5  UNL     1       4.852   1.159   1.600  1.00  0.00           O  
HETATM   17  O6  UNL     1       6.131  -0.190  -0.284  1.00  0.00           O  
HETATM   18  O7  UNL     1       5.093   2.323  -0.712  1.00  0.00           O  
HETATM   19  C8  UNL     1       1.141  -1.255   0.135  1.00  0.00           C  
HETATM   20  O8  UNL     1       2.267  -1.426   0.943  1.00  0.00           O  
HETATM   21  C9  UNL     1      -0.077  -1.264   1.022  1.00  0.00           C  
HETATM   22  O9  UNL     1      -0.667  -2.508   0.941  1.00  0.00           O  
HETATM   23  H1  UNL     1      -5.730   3.563   0.621  1.00  0.00           H  
HETATM   24  H2  UNL     1      -3.000   1.527   0.976  1.00  0.00           H  
HETATM   25  H3  UNL     1      -5.030  -0.721  -1.574  1.00  0.00           H  
HETATM   26  H4  UNL     1      -1.105  -2.354  -1.347  1.00  0.00           H  
HETATM   27  H5  UNL     1      -1.353   0.390   1.329  1.00  0.00           H  
HETATM   28  H6  UNL     1       1.181   0.003  -1.630  1.00  0.00           H  
HETATM   29  H7  UNL     1       2.315   1.867  -0.504  1.00  0.00           H  
HETATM   30  H8  UNL     1       2.225   1.020   1.078  1.00  0.00           H  
HETATM   31  H9  UNL     1       6.134  -0.265  -1.272  1.00  0.00           H  
HETATM   32  H10 UNL     1       5.641   2.900  -0.123  1.00  0.00           H  
HETATM   33  H11 UNL     1       1.160  -2.043  -0.617  1.00  0.00           H  
HETATM   34  H12 UNL     1       2.268  -2.333   1.298  1.00  0.00           H  
HETATM   35  H13 UNL     1       0.202  -1.072   2.081  1.00  0.00           H  
HETATM   36  H14 UNL     1      -0.025  -3.225   0.665  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   23
CONECT    4    5   24
CONECT    5    6    6    9
CONECT    6    7   25
CONECT    7    8    8
CONECT    8    9   26
CONECT    9   10
CONECT   10   11   21   27
CONECT   11   12
CONECT   12   13   19   28
CONECT   13   14   29   30
CONECT   14   15
CONECT   15   16   16   17   18
CONECT   17   31
CONECT   18   32
CONECT   19   20   21   33
CONECT   20   34
CONECT   21   22   35
CONECT   22   36
END
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SMILES for #<Metabolite:0x00007f91f64c5da8>

OC1C(COP(O)(O)=O)OC(C1O)N1C=NC=C1NC(O)=O
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INCHI for #<Metabolite:0x00007f91f64c5da8>

InChI=1S/C9H14N3O9P/c13-6-4(2-20-22(17,18)19)21-8(7(6)14)12-3-10-1-5(12)11-9(15)16/h1,3-4,6-8,11,13-14H,2H2,(H,15,16)(H2,17,18,19)
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SynonymsNot Available
Molecular FormulaC9H14N3O9P
Average Mass339.1959
Monoisotopic Mass339.046765573
IUPAC Name(1-{3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl}-1H-imidazol-5-yl)carbamic acid
Traditional Name3-{3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl}imidazol-4-ylcarbamic acid
CAS Registry NumberNot Available
SMILES
OC1C(COP(O)(O)=O)OC(C1O)N1C=NC=C1NC(O)=O
InChI Identifier
InChI=1S/C9H14N3O9P/c13-6-4(2-20-22(17,18)19)21-8(7(6)14)12-3-10-1-5(12)11-9(15)16/h1,3-4,6-8,11,13-14H,2H2,(H,15,16)(H2,17,18,19)
InChI KeyJHLXDWGVSYMXPL-UHFFFAOYSA-N