MiMeDB: Showing metabocard for 1-(5-phospho-D-ribosyl)-5-[(5-phospho-D-ribosylamino)methylideneamino]imidazole-4-carboxamide (MMDBc0032980)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 04:29:46 UTC

Update Date

2022-08-31 21:54:50 UTC

Metabolite ID

MMDBc0032980

Metabolite Identification

Common Name

1-(5-phospho-D-ribosyl)-5-[(5-phospho-D-ribosylamino)methylideneamino]imidazole-4-carboxamide

Description

Phosphoribosylformimino-AICAR-P, also known as 5'-profar, 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. Phosphoribosylformimino-AICAR-P has been detected, but not quantified in, several different foods, such as chinese cinnamons (Cinnamomum aromaticum), almonds (Prunus dulcis), common grapes (Vitis vinifera), green cabbages (Brassica oleracea var. sabauda L.), and root vegetables. This could make phosphoribosylformimino-aicar-p a potential biomarker for the consumption of these foods. Phosphoribosylformimino-AICAR-P is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a significant number of articles have been published on Phosphoribosylformimino-AICAR-P.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652309042000352D          

 37 39  0  0  0  0            999 V2000
 9999.1397 9999.5412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9999.8537 9999.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.5671 9999.5412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9998.8716 9997.9453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.5856 9998.3565    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9998.8716 9997.1209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.0332 9997.6895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.237910000.7079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.3307 9999.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.8234 9997.6815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.672510002.1454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.701910002.4011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.0464 9999.1279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.956410001.7350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.7600 9999.5412    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
 9995.242410002.1454    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10004.345410000.2541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10005.4736 9999.1279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10005.170410000.2541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.655710002.8590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9994.526310001.7329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9994.831110002.8590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.9460 9999.6222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.2786 9999.1372    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.5335 9998.3526    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10002.3585 9998.3526    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10002.6134 9999.1372    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9997.122010000.9542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.789510000.4693    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 9998.202010001.7388    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9997.377010001.7388    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9997.7542 9999.6222    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9997.0868 9999.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.3417 9998.3526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9998.1667 9998.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.4216 9999.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  9 13  1  0  0  0  0
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  1 37  1  0  0  0  0
 29 33  1  6  0  0  0
 36  4  1  0  0  0  0
M  END

HMDB0012277
     RDKit          3D
Phosphoribosylformimino-AICAR-P
 62 64  0  0  0  0  0  0  0  0999 V2000
    1.5312   -3.1837   -1.4737 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4832   -3.9461   -0.9221 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6303   -5.1572   -0.6623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7908   -3.2459   -0.6679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9075   -3.8052   -0.1451 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8533   -2.8496   -0.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3731   -1.6824   -0.5296 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0801   -0.4317   -0.6092 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3442    0.1110    0.6433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1789    1.1808    0.3237 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8958    1.7172    1.5355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6733    0.6937    2.0872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5012    1.2454    3.4542 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.6768    0.9115    4.6716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7599    2.9223    3.3488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0334    0.5015    3.5202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1356    0.6909   -0.7355 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1087    1.5870   -1.8056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5016   -0.6308   -1.1405 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4825   -0.7717   -2.5259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1037   -1.9334   -0.8971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1839   -0.9770   -1.4545 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6529   -0.3424   -0.7081 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5294    0.5852   -1.3259 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8755    0.1315   -1.6316 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5119   -0.0980   -0.3918 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8606    0.0268   -0.6292 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5554    0.4195    0.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3225   -0.5740    1.6007 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0850   -0.1622    3.0458 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.0562    0.2386    4.0776 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1940    1.0754    2.7478 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9507   -1.5273    3.5660 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0180    1.1850   -1.5881 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0780    0.9348   -2.4651 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6964    1.2175   -2.2852 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8706    0.8537   -3.6191 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5880   -3.0456   -2.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2394   -2.7655   -0.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5407    2.0042   -0.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9268    3.3727    3.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1708    0.5482   -0.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7126   -0.4867    0.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    1.5478   -1.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -0.7869   -2.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3010   -0.8662   -1.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6523    0.5640    0.5004 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1810    1.3914    1.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1987    2.1492   -1.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8422    0.5642   -1.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2162    2.2202   -2.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6958   -0.0943   -3.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
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 13 14  2  0
 13 15  1  0
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 10 17  1  0
 17 18  1  0
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 19 20  1  0
  7 21  1  0
 21 22  1  0
 22 23  2  0
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 34 35  1  0
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 36 37  1  0
 21  4  2  0
 36 25  1  0
 19  8  1  0
  1 38  1  0
  1 39  1  0
  6 40  1  0
  8 41  1  6
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 11 43  1  0
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 36 61  1  6
 37 62  1  0
M  END


  Mrv1652309042000352D          

 37 39  0  0  0  0            999 V2000
 9999.1397 9999.5412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9999.8537 9999.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.5671 9999.5412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9998.8716 9997.9453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.5856 9998.3565    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9998.8716 9997.1209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.0332 9997.6895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.237910000.7079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.3307 9999.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.8234 9997.6815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.672510002.1454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.701910002.4011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 9995.956410001.7350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.7600 9999.5412    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
 9995.242410002.1454    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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 9995.655710002.8590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9994.526310001.7329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9994.831110002.8590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.9460 9999.6222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.2786 9999.1372    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.5335 9998.3526    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 9998.4216 9999.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
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 27  9  1  6  0  0  0
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 29 33  1  6  0  0  0
 36  4  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0032980

> <DATABASE_NAME>
MIME

> <SMILES>
NC(=O)C1=C(\N=C\N[C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)N(C=N1)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O

> <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)/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1

> <INCHI_KEY>
QOUSHGMTBIIAHR-KEOHHSTQSA-N

> <FORMULA>
C15H25N5O15P2

> <MOLECULAR_WEIGHT>
577.331

> <EXACT_MASS>
577.082238179

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
48.64298062828065

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-5-(N'-{4-carbamoyl-1-[(2R,3R,4S,5R)-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>
-5.499596393332748

> <ALOGPS_LOGS>
-2.00

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.6873312196662242

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.210523495823332

> <JCHEM_PKA_STRONGEST_BASIC>
6.74616566724401

> <JCHEM_POLAR_SURFACE_AREA>
318.2

> <JCHEM_REFRACTIVITY>
114.57389999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.75e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0012277
     RDKit          3D
Phosphoribosylformimino-AICAR-P
 62 64  0  0  0  0  0  0  0  0999 V2000
    1.5312   -3.1837   -1.4737 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4832   -3.9461   -0.9221 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6303   -5.1572   -0.6623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7908   -3.2459   -0.6679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9075   -3.8052   -0.1451 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8533   -2.8496   -0.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3731   -1.6824   -0.5296 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0801   -0.4317   -0.6092 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3442    0.1110    0.6433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1789    1.1808    0.3237 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8958    1.7172    1.5355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6733    0.6937    2.0872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5012    1.2454    3.4542 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.6768    0.9115    4.6716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7599    2.9223    3.3488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0334    0.5015    3.5202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1356    0.6909   -0.7355 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1087    1.5870   -1.8056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5016   -0.6308   -1.1405 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4825   -0.7717   -2.5259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1037   -1.9334   -0.8971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1839   -0.9770   -1.4545 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6529   -0.3424   -0.7081 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5294    0.5852   -1.3259 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8755    0.1315   -1.6316 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5119   -0.0980   -0.3918 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8606    0.0268   -0.6292 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5554    0.4195    0.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3225   -0.5740    1.6007 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0850   -0.1622    3.0458 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.0562    0.2386    4.0776 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1940    1.0754    2.7478 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9507   -1.5273    3.5660 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0180    1.1850   -1.5881 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0780    0.9348   -2.4651 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6964    1.2175   -2.2852 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8706    0.8537   -3.6191 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5880   -3.0456   -2.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2394   -2.7655   -0.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8510   -2.9979    0.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5945    0.3044   -1.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5407    2.0042   -0.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1121    2.0544    2.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5637    2.5248    1.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9268    3.3727    3.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9252   -0.4625    3.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1708    0.5482   -0.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6927    1.2467   -2.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0175   -1.4634   -0.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2167   -1.7120   -2.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7126   -0.4867    0.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    1.5478   -1.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -0.7869   -2.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3010   -0.8662   -1.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6523    0.5640    0.5004 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1810    1.3914    1.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9002    0.6977    2.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7496   -1.5814    2.9610 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1987    2.1492   -1.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8422    0.5642   -1.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2162    2.2202   -2.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6958   -0.0943   -3.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 13 16  1  0
 10 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  7 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 30 33  1  0
 27 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 21  4  2  0
 36 25  1  0
 19  8  1  0
  1 38  1  0
  1 39  1  0
  6 40  1  0
  8 41  1  6
 10 42  1  6
 11 43  1  0
 11 44  1  0
 15 45  1  0
 16 46  1  0
 17 47  1  1
 18 48  1  0
 19 49  1  1
 20 50  1  0
 23 51  1  0
 24 52  1  0
 25 53  1  6
 27 54  1  6
 28 55  1  0
 28 56  1  0
 32 57  1  0
 33 58  1  0
 34 59  1  1
 35 60  1  0
 36 61  1  6
 37 62  1  0
M  END

HEADER    PROTEIN                                 04-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-20         0                                  
HETATM    1  N   UNK     0    8665.0618665.810   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0    8666.3948665.039   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0    8667.7258665.810   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0    8664.5608662.831   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0    8665.8938663.599   0.000  0.00  0.00           N+0
HETATM    6  O   UNK     0    8664.5608661.292   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0    8668.5958662.354   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0    8665.2448667.988   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0    8672.8848665.810   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0    8671.9378662.339   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0    8660.4558670.671   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0    8664.2448671.149   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0    8674.2208665.039   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0    8659.1198669.905   0.000  0.00  0.00           O+0
HETATM   15  P   UNK     0    8675.5528665.810   0.000  0.00  0.00           P+0
HETATM   16  P   UNK     0    8657.7868670.671   0.000  0.00  0.00           P+0
HETATM   17  O   UNK     0    8674.7788667.141   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0    8676.8848665.039   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0    8676.3188667.141   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0    8658.5578672.003   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0    8656.4498669.901   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0    8657.0188672.003   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0    8670.2998665.961   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0    8669.0538665.056   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0    8669.5298663.592   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0    8671.0698663.592   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0    8671.5458665.056   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0    8661.2948668.448   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0    8662.5408667.543   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0    8663.7868668.448   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0    8663.3108669.912   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0    8661.7708669.912   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0    8662.4758665.961   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0    8661.2298665.056   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0    8661.7058663.592   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0    8663.2458663.592   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0    8663.7208665.056   0.000  0.00  0.00           C+0
CONECT    1    2   37                                                       
CONECT    2    1    3                                                       
CONECT    3    2   24                                                       
CONECT    4    5    6   36                                                  
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7   25                                                            
CONECT    8   30                                                            
CONECT    9   13   27                                                       
CONECT   10   26                                                            
CONECT   11   14   32                                                       
CONECT   12   31                                                            
CONECT   13    9   15                                                       
CONECT   14   11   16                                                       
CONECT   15   13   17   18   19                                             
CONECT   16   14   20   21   22                                             
CONECT   17   15                                                            
CONECT   18   15                                                            
CONECT   19   15                                                            
CONECT   20   16                                                            
CONECT   21   16                                                            
CONECT   22   16                                                            
CONECT   23   24   27                                                       
CONECT   24   25   23    3                                                  
CONECT   25   24   26    7                                                  
CONECT   26   25   27   10                                                  
CONECT   27   26   23    9                                                  
CONECT   28   29   32                                                       
CONECT   29   30   28   33                                                  
CONECT   30   29   31    8                                                  
CONECT   31   30   32   12                                                  
CONECT   32   31   28   11                                                  
CONECT   33   34   37   29                                                  
CONECT   34   35   33                                                       
CONECT   35   34   36                                                       
CONECT   36   37   35    4                                                  
CONECT   37   36   33    1                                                  
MASTER        0    0    0    0    0    0    0    0   37    0   78    0
END

COMPND    HMDB0012277
HETATM    1  N1  UNL     1       1.531  -3.184  -1.474  1.00  0.00           N  
HETATM    2  C1  UNL     1       0.483  -3.946  -0.922  1.00  0.00           C  
HETATM    3  O1  UNL     1       0.630  -5.157  -0.662  1.00  0.00           O  
HETATM    4  C2  UNL     1      -0.791  -3.246  -0.668  1.00  0.00           C  
HETATM    5  N2  UNL     1      -1.908  -3.805  -0.145  1.00  0.00           N  
HETATM    6  C3  UNL     1      -2.853  -2.850  -0.068  1.00  0.00           C  
HETATM    7  N3  UNL     1      -2.373  -1.682  -0.530  1.00  0.00           N  
HETATM    8  C4  UNL     1      -3.080  -0.432  -0.609  1.00  0.00           C  
HETATM    9  O2  UNL     1      -3.344   0.111   0.643  1.00  0.00           O  
HETATM   10  C5  UNL     1      -4.179   1.181   0.324  1.00  0.00           C  
HETATM   11  C6  UNL     1      -4.896   1.717   1.536  1.00  0.00           C  
HETATM   12  O3  UNL     1      -5.673   0.694   2.087  1.00  0.00           O  
HETATM   13  P1  UNL     1      -6.501   1.245   3.454  1.00  0.00           P  
HETATM   14  O4  UNL     1      -5.677   0.912   4.672  1.00  0.00           O  
HETATM   15  O5  UNL     1      -6.760   2.922   3.349  1.00  0.00           O  
HETATM   16  O6  UNL     1      -8.033   0.502   3.520  1.00  0.00           O  
HETATM   17  C7  UNL     1      -5.136   0.691  -0.736  1.00  0.00           C  
HETATM   18  O7  UNL     1      -5.109   1.587  -1.806  1.00  0.00           O  
HETATM   19  C8  UNL     1      -4.502  -0.631  -1.140  1.00  0.00           C  
HETATM   20  O8  UNL     1      -4.483  -0.772  -2.526  1.00  0.00           O  
HETATM   21  C9  UNL     1      -1.104  -1.933  -0.897  1.00  0.00           C  
HETATM   22  N4  UNL     1      -0.184  -0.977  -1.455  1.00  0.00           N  
HETATM   23  C10 UNL     1       0.653  -0.342  -0.708  1.00  0.00           C  
HETATM   24  N5  UNL     1       1.529   0.585  -1.326  1.00  0.00           N  
HETATM   25  C11 UNL     1       2.876   0.132  -1.632  1.00  0.00           C  
HETATM   26  O9  UNL     1       3.512  -0.098  -0.392  1.00  0.00           O  
HETATM   27  C12 UNL     1       4.861   0.027  -0.629  1.00  0.00           C  
HETATM   28  C13 UNL     1       5.555   0.420   0.659  1.00  0.00           C  
HETATM   29  O10 UNL     1       5.322  -0.574   1.601  1.00  0.00           O  
HETATM   30  P2  UNL     1       6.085  -0.162   3.046  1.00  0.00           P  
HETATM   31  O11 UNL     1       5.056   0.239   4.078  1.00  0.00           O  
HETATM   32  O12 UNL     1       7.194   1.075   2.748  1.00  0.00           O  
HETATM   33  O13 UNL     1       6.951  -1.527   3.566  1.00  0.00           O  
HETATM   34  C14 UNL     1       5.018   1.185  -1.588  1.00  0.00           C  
HETATM   35  O14 UNL     1       6.078   0.935  -2.465  1.00  0.00           O  
HETATM   36  C15 UNL     1       3.696   1.218  -2.285  1.00  0.00           C  
HETATM   37  O15 UNL     1       3.871   0.854  -3.619  1.00  0.00           O  
HETATM   38  H1  UNL     1       1.588  -3.046  -2.492  1.00  0.00           H  
HETATM   39  H2  UNL     1       2.239  -2.766  -0.855  1.00  0.00           H  
HETATM   40  H3  UNL     1      -3.851  -2.998   0.309  1.00  0.00           H  
HETATM   41  H4  UNL     1      -2.594   0.304  -1.253  1.00  0.00           H  
HETATM   42  H5  UNL     1      -3.541   2.004  -0.063  1.00  0.00           H  
HETATM   43  H6  UNL     1      -4.112   2.054   2.249  1.00  0.00           H  
HETATM   44  H7  UNL     1      -5.564   2.525   1.219  1.00  0.00           H  
HETATM   45  H8  UNL     1      -5.927   3.373   3.623  1.00  0.00           H  
HETATM   46  H9  UNL     1      -7.925  -0.462   3.345  1.00  0.00           H  
HETATM   47  H10 UNL     1      -6.171   0.548  -0.346  1.00  0.00           H  
HETATM   48  H11 UNL     1      -5.693   1.247  -2.543  1.00  0.00           H  
HETATM   49  H12 UNL     1      -5.017  -1.463  -0.633  1.00  0.00           H  
HETATM   50  H13 UNL     1      -4.217  -1.712  -2.717  1.00  0.00           H  
HETATM   51  H14 UNL     1       0.713  -0.487   0.353  1.00  0.00           H  
HETATM   52  H15 UNL     1       1.208   1.548  -1.546  1.00  0.00           H  
HETATM   53  H16 UNL     1       2.809  -0.787  -2.225  1.00  0.00           H  
HETATM   54  H17 UNL     1       5.301  -0.866  -1.087  1.00  0.00           H  
HETATM   55  H18 UNL     1       6.652   0.564   0.500  1.00  0.00           H  
HETATM   56  H19 UNL     1       5.181   1.391   1.038  1.00  0.00           H  
HETATM   57  H20 UNL     1       7.900   0.698   2.174  1.00  0.00           H  
HETATM   58  H21 UNL     1       7.750  -1.581   2.961  1.00  0.00           H  
HETATM   59  H22 UNL     1       5.199   2.149  -1.076  1.00  0.00           H  
HETATM   60  H23 UNL     1       6.842   0.564  -1.959  1.00  0.00           H  
HETATM   61  H24 UNL     1       3.216   2.220  -2.194  1.00  0.00           H  
HETATM   62  H25 UNL     1       3.696  -0.094  -3.785  1.00  0.00           H  
CONECT    1    2   38   39
CONECT    2    3    3    4
CONECT    4    5   21   21
CONECT    5    6    6
CONECT    6    7   40
CONECT    7    8   21
CONECT    8    9   19   41
CONECT    9   10
CONECT   10   11   17   42
CONECT   11   12   43   44
CONECT   12   13
CONECT   13   14   14   15   16
CONECT   15   45
CONECT   16   46
CONECT   17   18   19   47
CONECT   18   48
CONECT   19   20   49
CONECT   20   50
CONECT   21   22
CONECT   22   23   23
CONECT   23   24   51
CONECT   24   25   52
CONECT   25   26   36   53
CONECT   26   27
CONECT   27   28   34   54
CONECT   28   29   55   56
CONECT   29   30
CONECT   30   31   31   32   33
CONECT   32   57
CONECT   33   58
CONECT   34   35   36   59
CONECT   35   60
CONECT   36   37   61
CONECT   37   62
END

HMDB0012277
     RDKit          3D
Phosphoribosylformimino-AICAR-P
 62 64  0  0  0  0  0  0  0  0999 V2000
    1.5312   -3.1837   -1.4737 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4832   -3.9461   -0.9221 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6303   -5.1572   -0.6623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7908   -3.2459   -0.6679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9075   -3.8052   -0.1451 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8533   -2.8496   -0.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3731   -1.6824   -0.5296 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0801   -0.4317   -0.6092 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3442    0.1110    0.6433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1789    1.1808    0.3237 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8958    1.7172    1.5355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6733    0.6937    2.0872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5012    1.2454    3.4542 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.6768    0.9115    4.6716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7599    2.9223    3.3488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0334    0.5015    3.5202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1356    0.6909   -0.7355 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1087    1.5870   -1.8056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5016   -0.6308   -1.1405 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4825   -0.7717   -2.5259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1037   -1.9334   -0.8971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1839   -0.9770   -1.4545 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6529   -0.3424   -0.7081 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5294    0.5852   -1.3259 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8755    0.1315   -1.6316 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5119   -0.0980   -0.3918 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8606    0.0268   -0.6292 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5554    0.4195    0.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3225   -0.5740    1.6007 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0850   -0.1622    3.0458 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.0562    0.2386    4.0776 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1940    1.0754    2.7478 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9507   -1.5273    3.5660 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0180    1.1850   -1.5881 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0780    0.9348   -2.4651 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6964    1.2175   -2.2852 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8706    0.8537   -3.6191 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5880   -3.0456   -2.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2394   -2.7655   -0.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8510   -2.9979    0.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5945    0.3044   -1.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5407    2.0042   -0.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1121    2.0544    2.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5637    2.5248    1.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9268    3.3727    3.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9252   -0.4625    3.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1708    0.5482   -0.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6927    1.2467   -2.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0175   -1.4634   -0.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2167   -1.7120   -2.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7126   -0.4867    0.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    1.5478   -1.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -0.7869   -2.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3010   -0.8662   -1.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6523    0.5640    0.5004 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1810    1.3914    1.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9002    0.6977    2.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7496   -1.5814    2.9610 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1987    2.1492   -1.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8422    0.5642   -1.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2162    2.2202   -2.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6958   -0.0943   -3.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 13 16  1  0
 10 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  7 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 30 33  1  0
 27 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 21  4  2  0
 36 25  1  0
 19  8  1  0
  1 38  1  0
  1 39  1  0
  6 40  1  0
  8 41  1  6
 10 42  1  6
 11 43  1  0
 11 44  1  0
 15 45  1  0
 16 46  1  0
 17 47  1  1
 18 48  1  0
 19 49  1  1
 20 50  1  0
 23 51  1  0
 24 52  1  0
 25 53  1  6
 27 54  1  6
 28 55  1  0
 28 56  1  0
 32 57  1  0
 33 58  1  0
 34 59  1  1
 35 60  1  0
 36 61  1  6
 37 62  1  0
M  END

Synonyms

Value	Source
1-(5-Phosphoribosyl)-5-[(5-phosphoribosylamino)methylideneamino]imidazole-4-carboxamide	ChEBI
5'-ProFAR	ChEBI
5-(5-Phospho-D-ribosylaminoformimino)-1-(5-phosphoribosyl)-imidazole-4-carboxamide	ChEBI
N-(5'-Phospho-D-ribosylformimino)-5-amino-1-(5''-phospho-D-ribosyl)-4-imidazolecarboxamide	ChEBI
N-(5'-Phosphoribosylformimino)-5-amino-1-(5''-phosphoribosyl)-4-imidazolecarboxamide	ChEBI
Phosphoribosyl-formimino-aicar-phosphate	ChEBI
1-(5-Phospho-beta-D-ribosyl)-5-[(5-phospho-beta-D-ribosylamino)methylideneamino]imidazole-4-carboxamide	Kegg
Phosphoribosyl-formimino-aicar-phosphoric acid	Generator
1-(5-Phospho-b-D-ribosyl)-5-[(5-phospho-b-D-ribosylamino)methylideneamino]imidazole-4-carboxamide	Generator
1-(5-Phospho-β-D-ribosyl)-5-[(5-phospho-β-D-ribosylamino)methylideneamino]imidazole-4-carboxamide	Generator
1-(5-O-Phosphono-beta-D-ribofuranosyl)-5-[[[(5-O-phosphono-beta-D-ribofuranosyl)amino]methylene]amino]-1H-imidazole-4-carboxamide	HMDB
1-(5-O-Phosphono-β-D-ribofuranosyl)-5-[[[(5-O-phosphono-β-D-ribofuranosyl)amino]methylene]amino]-1H-imidazole-4-carboxamide	HMDB
5-(5'-Phospho-D-ribosyl-aminoformimino)-1-(5-phosphoribosyl)-imidazole-4-carboxamide	HMDB
5-(5-Phospho-D-ribosyl-aminoformimino)-1-(5-phosphoribosyl)-imidazole4-carboxamide	HMDB
5-(5’-phospho-D-ribosyl-aminoformimino)-1-(5-phosphoribosyl)-imidazole-4-carboxamide	HMDB
N-(5'-Phospho-D-ribosylformimino)-5-amino-1-(5''-phosphoribosyl)-4-imidazolecarboxamide	HMDB
N-(5'-Phospho-D-ribosylformimino)-5-amino-1-(5''-phosphoribosyl)-4-imidazolylcarboxamide	HMDB
N-(5’-phospho-D-ribosylformimino)-5-amino-1-(5’’-phospho-D-ribosyl)-4-imidazolecarboxamide	HMDB
N-(5’-phospho-D-ribosylformimino)-5-amino-1-(5’’-phosphoribosyl)-4-imidazolecarboxamide	HMDB
N-(5’-phospho-D-ribosylformimino)-5-amino-1-(5’’-phosphoribosyl)-4-imidazolylcarboxamide	HMDB
N-(5’-phosphoribosylformimino)-5-amino-1-(5’’-phosphoribosyl)-4-imidazolecarboxamide	HMDB
N-5-Phosphoribosyl-formimino-5-amino-imidazole-4-carboxamide ribonucleotide	HMDB
Phosphoribosyl-formimino-aicar-p	HMDB
PhosphoribosylformiminoAICAR-phosphate	HMDB

Molecular Formula

C₁₅H₂₅N₅O₁₅P₂

Average Mass

577.331

Monoisotopic Mass

577.082238179

IUPAC Name

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

Traditional Name

[(2R,3S,4R,5R)-5-(N'-{5-carbamoyl-3-[(2R,3R,4S,5R)-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\N[C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)N(C=N1)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O

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)/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1

InChI Key

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

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

1-(phosphoribosyl)imidazolecarboxamide (CHEBI:18302 )

Functional Ontology

Not Available

Physical Properties

State

Expected 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	48.64 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

Not Available

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
Eukaryota/Fungi	Ascomycota	1	Human feces; Human saliva	Unknown

Exposure Sources

Other Exposures

Source Type	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

FDB030197

KNApSAcK ID

Not Available

Chemspider ID

7827522

KEGG Compound ID

C04896

BioCyc ID

PHOSPHORIBOSYL-FORMIMINO-AICAR-P

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

440534

PDB ID

Not Available

ChEBI ID

18302

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Herrgard MJ, Swainston N, Dobson P, Dunn WB, Arga KY, Arvas M, Bluthgen N, Borger S, Costenoble R, Heinemann M, Hucka M, Le Novere N, Li P, Liebermeister W, Mo ML, Oliveira AP, Petranovic D, Pettifer S, Simeonidis E, Smallbone K, Spasic I, Weichart D, Brent R, Broomhead DS, Westerhoff HV, Kirdar B, Penttila M, Klipp E, Palsson BO, Sauer U, Oliver SG, Mendes P, Nielsen J, Kell DB: A consensus yeast metabolic network reconstruction obtained from a community approach to systems biology. Nat Biotechnol. 2008 Oct;26(10):1155-60. doi: 10.1038/nbt1492. [PubMed:18846089 ]
Authors unspecified: Ongoing and future developments at the Universal Protein Resource. Nucleic Acids Res. 2011 Jan;39(Database issue):D214-9. doi: 10.1093/nar/gkq1020. Epub 2010 Nov 4. [PubMed:21051339 ]

Showing metabocard for 1-(5-phospho-D-ribosyl)-5-[(5-phospho-D-ribosylamino)methylideneamino]imidazole-4-carboxamide (MMDBc0032980)

MOL for #<Metabolite:0x00007f92385619a0>

3D MOL for #<Metabolite:0x00007f92385619a0>

3D SDF for #<Metabolite:0x00007f92385619a0>

3D-SDF for #<Metabolite:0x00007f92385619a0>

PDB for #<Metabolite:0x00007f92385619a0>

3D PDB for #<Metabolite:0x00007f92385619a0>

SMILES for #<Metabolite:0x00007f92385619a0>

INCHI for #<Metabolite:0x00007f92385619a0>

Structure for #<Metabolite:0x00007f92385619a0>

3D Structure for #<Metabolite:0x00007f92385619a0>