MiMeDB: Showing metabocard for 5-[(5-phospho-1-deoxy-D-ribulos-1-ylimino)methylamino]-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide (MMDBc0032917)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 04:27:18 UTC

Update Date

2022-08-31 21:48:30 UTC

Metabolite ID

MMDBc0032917

Metabolite Identification

Common Name

5-[(5-phospho-1-deoxy-D-ribulos-1-ylimino)methylamino]-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide

Description

Phosphoribulosylformimino-AICAR-P, also known as PRFAR, 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. Phosphoribulosylformimino-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 Phosphoribulosylformimino-AICAR-P.

Structure

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


  Mrv1652309042000352D          

 37 38  0  0  0  0            999 V2000
10000.676910001.0785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10001.391010000.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.4088 9999.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.1229 9999.8936    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10000.4088 9998.6578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.775110002.2453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.209310003.6831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.239010003.9387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.493010003.2726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.778910003.6831    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
 9997.192310004.3968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.062710003.2705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.367610004.3968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.658910002.4917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.326510002.0067    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.993910002.4917    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.739010003.2763    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9998.913910003.2763    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.291210001.1595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9998.623610000.6743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.8786 9999.8897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9999.7037 9999.8897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.958710000.6743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.102610001.0821    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10002.817910000.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.531110001.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.246310000.6707    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10003.531110001.9072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.959510001.0821    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10004.2463 9999.8458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10005.674710000.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.959510001.9072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10006.390110001.0821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10007.103210000.6707    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10006.6930 9999.9542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10007.818410001.0821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10007.5175 9999.9542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 16  6  1  1  0  0  0
 18  7  1  6  0  0  0
 17  8  1  1  0  0  0
 22 23  2  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 19 20  1  0  0  0  0
 19 23  1  0  0  0  0
  1 23  1  0  0  0  0
 15 19  1  6  0  0  0
 22  3  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  1  0  0  0
 29 31  1  0  0  0  0
 29 32  1  6  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
  2 24  1  0  0  0  0
M  END

HMDB0012278
     RDKit          3D
Phosphoribulosylformimino-AICAR-P
 62 63  0  0  0  0  0  0  0  0999 V2000
    0.9891   -4.6979    2.5559 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4383   -3.7178    1.6961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0993   -3.3661    0.6972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8652   -3.1498    1.9892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6945   -3.4080    2.9959 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8030   -2.6464    2.8756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6916   -1.8741    1.7631 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6684   -0.9497    1.3221 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8047   -0.8676   -0.0837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8866    0.0416   -0.1273 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1308    0.5583   -1.5277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2193    1.4387   -1.4252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6159    2.1050   -2.9317 P   0  0  0  0  0  5  0  0  0  0  0  0
   -6.1418    3.5337   -3.0164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2728    1.9610   -3.2332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7821    1.2301   -4.1098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5225    1.1609    0.8235 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5762    1.3580    1.7269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4118    0.4917    1.6496 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4998    0.7990    2.9836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5209   -2.1758    1.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9937   -1.5886    0.0282 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1103   -0.6517    0.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4597   -0.0211   -1.0709 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8970   -0.1407   -1.3445 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6741    0.5802   -0.3273 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0499    1.1667    0.5630 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1398    0.6599   -0.2830 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5855    1.4045    0.8077 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7738    1.2149   -1.5355 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3903    0.5278   -2.6810 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2874    1.0666   -1.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7507    1.7376   -0.2729 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4269    1.5559   -0.1553 P   0  0  0  0  0  5  0  0  0  0  0  0
    8.8096    0.9446    1.1852 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2197    3.0522   -0.2828 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0183    0.5132   -1.3652 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8132   -5.2900    2.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5988   -4.8926    3.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6300   -2.6579    3.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7053   -1.1787    1.6846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7621   -0.5126    0.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2855    1.1237   -1.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4485   -0.2658   -2.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7452    1.5171   -2.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3949    0.9455   -4.8282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1941    2.0757    0.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5955    0.6557    2.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4578    0.8687    1.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9717    1.6309    3.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2300   -0.3132    1.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0972    0.5340   -1.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1218    0.1284   -2.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1388   -1.2356   -1.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5282   -0.3862   -0.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1972    0.8424    1.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5714    2.2841   -1.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4711   -0.4665   -2.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8253    1.4626   -2.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5897    0.0036   -1.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7019    3.6883   -0.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7031   -0.4088   -1.1320 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  2  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 34 37  1  0
 21  4  2  0
 19  8  1  0
  1 38  1  0
  1 39  1  0
  6 40  1  0
  8 41  1  1
 10 42  1  1
 11 43  1  0
 11 44  1  0
 15 45  1  0
 16 46  1  0
 17 47  1  6
 18 48  1  0
 19 49  1  6
 20 50  1  0
 23 51  1  0
 24 52  1  0
 25 53  1  0
 25 54  1  0
 28 55  1  1
 29 56  1  0
 30 57  1  6
 31 58  1  0
 32 59  1  0
 32 60  1  0
 36 61  1  0
 37 62  1  0
M  END


  Mrv1652309042000352D          

 37 38  0  0  0  0            999 V2000
10000.676910001.0785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10001.391010000.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.4088 9999.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.1229 9999.8936    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10000.4088 9998.6578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.775110002.2453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.209310003.6831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.239010003.9387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.493010003.2726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.778910003.6831    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
 9997.192310004.3968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.062710003.2705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.367610004.3968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.658910002.4917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.326510002.0067    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.993910002.4917    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.739010003.2763    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9998.913910003.2763    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.291210001.1595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9998.623610000.6743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.8786 9999.8897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9999.7037 9999.8897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.958710000.6743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.102610001.0821    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10002.817910000.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.531110001.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.246310000.6707    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10003.531110001.9072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.959510001.0821    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10004.2463 9999.8458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10005.674710000.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.959510001.9072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10006.390110001.0821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10007.103210000.6707    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10006.6930 9999.9542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10007.818410001.0821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10007.5175 9999.9542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 16  6  1  1  0  0  0
 18  7  1  6  0  0  0
 17  8  1  1  0  0  0
 22 23  2  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 19 20  1  0  0  0  0
 19 23  1  0  0  0  0
  1 23  1  0  0  0  0
 15 19  1  6  0  0  0
 22  3  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  1  0  0  0
 29 31  1  0  0  0  0
 29 32  1  6  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
  2 24  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0032917

> <DATABASE_NAME>
MIME

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

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

> <INCHI_KEY>
BLKFNHOCHNCLII-GHVQHMAVSA-N

> <FORMULA>
C15H25N5O15P2

> <MOLECULAR_WEIGHT>
577.331

> <EXACT_MASS>
577.082238179

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
47.715867580292866

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.96

> <JCHEM_LOGP>
-7.470165351894251

> <ALOGPS_LOGS>
-2.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.6690040229735432

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0317387936112237

> <JCHEM_PKA_STRONGEST_BASIC>
4.752113609585811

> <JCHEM_POLAR_SURFACE_AREA>
326.04

> <JCHEM_REFRACTIVITY>
115.97889999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.21e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
prfar

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0012278
     RDKit          3D
Phosphoribulosylformimino-AICAR-P
 62 63  0  0  0  0  0  0  0  0999 V2000
    0.9891   -4.6979    2.5559 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4383   -3.7178    1.6961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0993   -3.3661    0.6972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8652   -3.1498    1.9892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6945   -3.4080    2.9959 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8030   -2.6464    2.8756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6916   -1.8741    1.7631 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6684   -0.9497    1.3221 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8047   -0.8676   -0.0837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8866    0.0416   -0.1273 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1308    0.5583   -1.5277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2193    1.4387   -1.4252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6159    2.1050   -2.9317 P   0  0  0  0  0  5  0  0  0  0  0  0
   -6.1418    3.5337   -3.0164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2728    1.9610   -3.2332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7821    1.2301   -4.1098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5225    1.1609    0.8235 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5762    1.3580    1.7269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4118    0.4917    1.6496 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4998    0.7990    2.9836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5209   -2.1758    1.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9937   -1.5886    0.0282 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1103   -0.6517    0.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4597   -0.0211   -1.0709 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8970   -0.1407   -1.3445 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6741    0.5802   -0.3273 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0499    1.1667    0.5630 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1398    0.6599   -0.2830 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5855    1.4045    0.8077 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7738    1.2149   -1.5355 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3903    0.5278   -2.6810 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2874    1.0666   -1.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7507    1.7376   -0.2729 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4269    1.5559   -0.1553 P   0  0  0  0  0  5  0  0  0  0  0  0
    8.8096    0.9446    1.1852 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2197    3.0522   -0.2828 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0183    0.5132   -1.3652 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8132   -5.2900    2.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5988   -4.8926    3.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6300   -2.6579    3.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7053   -1.1787    1.6846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7621   -0.5126    0.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2855    1.1237   -1.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4485   -0.2658   -2.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7452    1.5171   -2.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3949    0.9455   -4.8282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1941    2.0757    0.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5955    0.6557    2.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4578    0.8687    1.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9717    1.6309    3.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2300   -0.3132    1.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0972    0.5340   -1.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1218    0.1284   -2.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1388   -1.2356   -1.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5282   -0.3862   -0.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1972    0.8424    1.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5714    2.2841   -1.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4711   -0.4665   -2.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8253    1.4626   -2.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5897    0.0036   -1.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7019    3.6883   -0.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7031   -0.4088   -1.1320 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  2  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 34 37  1  0
 21  4  2  0
 19  8  1  0
  1 38  1  0
  1 39  1  0
  6 40  1  0
  8 41  1  1
 10 42  1  1
 11 43  1  0
 11 44  1  0
 15 45  1  0
 16 46  1  0
 17 47  1  6
 18 48  1  0
 19 49  1  6
 20 50  1  0
 23 51  1  0
 24 52  1  0
 25 53  1  0
 25 54  1  0
 28 55  1  1
 29 56  1  0
 30 57  1  6
 31 58  1  0
 32 59  1  0
 32 60  1  0
 36 61  1  0
 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    8667.9308668.680   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0    8669.2638667.908   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8667.4308665.700   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0    8668.7638666.468   0.000  0.00  0.00           N+0
HETATM    5  O   UNK     0    8667.4308664.161   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0    8668.1148670.858   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0    8663.3248673.542   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0    8667.1138674.019   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0    8661.9878672.776   0.000  0.00  0.00           O+0
HETATM   10  P   UNK     0    8660.6548673.542   0.000  0.00  0.00           P+0
HETATM   11  O   UNK     0    8661.4268674.874   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0    8659.3178672.772   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0    8659.8868674.874   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0    8664.1638671.318   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0    8665.4098670.413   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8666.6558671.318   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8666.1798672.782   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8664.6398672.782   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0    8665.3448668.831   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0    8664.0978667.925   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0    8664.5738666.461   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0    8666.1148666.461   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0    8666.5908667.925   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0    8670.5928668.687   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0    8671.9278667.919   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0    8673.2588668.687   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0    8674.5938667.919   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0    8673.2588670.227   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0    8675.9248668.687   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0    8674.5938666.379   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0    8677.2598667.919   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0    8675.9248670.227   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0    8678.5958668.687   0.000  0.00  0.00           O+0
HETATM   34  P   UNK     0    8679.9268667.919   0.000  0.00  0.00           P+0
HETATM   35  O   UNK     0    8679.1608666.581   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0    8681.2618668.687   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0    8680.6998666.581   0.000  0.00  0.00           O+0
CONECT    1    2   23                                                       
CONECT    2    1   24                                                       
CONECT    3    4    5   22                                                  
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6   16                                                            
CONECT    7    9   18                                                       
CONECT    8   17                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   12   13                                             
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13   10                                                            
CONECT   14   15   18                                                       
CONECT   15   16   14   19                                                  
CONECT   16   15   17    6                                                  
CONECT   17   16   18    8                                                  
CONECT   18   17   14    7                                                  
CONECT   19   20   23   15                                                  
CONECT   20   21   19                                                       
CONECT   21   20   22                                                       
CONECT   22   23   21    3                                                  
CONECT   23   22   19    1                                                  
CONECT   24   25    2                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26   29   30                                                  
CONECT   28   26                                                            
CONECT   29   27   31   32                                                  
CONECT   30   27                                                            
CONECT   31   29   33                                                       
CONECT   32   29                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35   36   37                                             
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   34                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   76    0
END

COMPND    HMDB0012278
HETATM    1  N1  UNL     1       0.989  -4.698   2.556  1.00  0.00           N  
HETATM    2  C1  UNL     1       0.438  -3.718   1.696  1.00  0.00           C  
HETATM    3  O1  UNL     1       1.099  -3.366   0.697  1.00  0.00           O  
HETATM    4  C2  UNL     1      -0.865  -3.150   1.989  1.00  0.00           C  
HETATM    5  N2  UNL     1      -1.694  -3.408   2.996  1.00  0.00           N  
HETATM    6  C3  UNL     1      -2.803  -2.646   2.876  1.00  0.00           C  
HETATM    7  N3  UNL     1      -2.692  -1.874   1.763  1.00  0.00           N  
HETATM    8  C4  UNL     1      -3.668  -0.950   1.322  1.00  0.00           C  
HETATM    9  O2  UNL     1      -3.805  -0.868  -0.084  1.00  0.00           O  
HETATM   10  C5  UNL     1      -4.887   0.042  -0.127  1.00  0.00           C  
HETATM   11  C6  UNL     1      -5.131   0.558  -1.528  1.00  0.00           C  
HETATM   12  O3  UNL     1      -6.219   1.439  -1.425  1.00  0.00           O  
HETATM   13  P1  UNL     1      -6.616   2.105  -2.932  1.00  0.00           P  
HETATM   14  O4  UNL     1      -6.142   3.534  -3.016  1.00  0.00           O  
HETATM   15  O5  UNL     1      -8.273   1.961  -3.233  1.00  0.00           O  
HETATM   16  O6  UNL     1      -5.782   1.230  -4.110  1.00  0.00           O  
HETATM   17  C7  UNL     1      -4.522   1.161   0.824  1.00  0.00           C  
HETATM   18  O7  UNL     1      -5.576   1.358   1.727  1.00  0.00           O  
HETATM   19  C8  UNL     1      -3.412   0.492   1.650  1.00  0.00           C  
HETATM   20  O8  UNL     1      -3.500   0.799   2.984  1.00  0.00           O  
HETATM   21  C9  UNL     1      -1.521  -2.176   1.225  1.00  0.00           C  
HETATM   22  N4  UNL     1      -0.994  -1.589   0.028  1.00  0.00           N  
HETATM   23  C10 UNL     1      -0.110  -0.652   0.067  1.00  0.00           C  
HETATM   24  N5  UNL     1       0.460  -0.021  -1.071  1.00  0.00           N  
HETATM   25  C11 UNL     1       1.897  -0.141  -1.344  1.00  0.00           C  
HETATM   26  C12 UNL     1       2.674   0.580  -0.327  1.00  0.00           C  
HETATM   27  O9  UNL     1       2.050   1.167   0.563  1.00  0.00           O  
HETATM   28  C13 UNL     1       4.140   0.660  -0.283  1.00  0.00           C  
HETATM   29  O10 UNL     1       4.585   1.404   0.808  1.00  0.00           O  
HETATM   30  C14 UNL     1       4.774   1.215  -1.535  1.00  0.00           C  
HETATM   31  O11 UNL     1       4.390   0.528  -2.681  1.00  0.00           O  
HETATM   32  C15 UNL     1       6.287   1.067  -1.409  1.00  0.00           C  
HETATM   33  O12 UNL     1       6.751   1.738  -0.273  1.00  0.00           O  
HETATM   34  P2  UNL     1       8.427   1.556  -0.155  1.00  0.00           P  
HETATM   35  O13 UNL     1       8.810   0.945   1.185  1.00  0.00           O  
HETATM   36  O14 UNL     1       9.220   3.052  -0.283  1.00  0.00           O  
HETATM   37  O15 UNL     1       9.018   0.513  -1.365  1.00  0.00           O  
HETATM   38  H1  UNL     1       1.813  -5.290   2.296  1.00  0.00           H  
HETATM   39  H2  UNL     1       0.599  -4.893   3.521  1.00  0.00           H  
HETATM   40  H3  UNL     1      -3.630  -2.658   3.553  1.00  0.00           H  
HETATM   41  H4  UNL     1      -4.705  -1.179   1.685  1.00  0.00           H  
HETATM   42  H5  UNL     1      -5.762  -0.513   0.267  1.00  0.00           H  
HETATM   43  H6  UNL     1      -4.286   1.124  -1.925  1.00  0.00           H  
HETATM   44  H7  UNL     1      -5.448  -0.266  -2.196  1.00  0.00           H  
HETATM   45  H8  UNL     1      -8.745   1.517  -2.471  1.00  0.00           H  
HETATM   46  H9  UNL     1      -6.395   0.946  -4.828  1.00  0.00           H  
HETATM   47  H10 UNL     1      -4.194   2.076   0.334  1.00  0.00           H  
HETATM   48  H11 UNL     1      -5.596   0.656   2.419  1.00  0.00           H  
HETATM   49  H12 UNL     1      -2.458   0.869   1.183  1.00  0.00           H  
HETATM   50  H13 UNL     1      -2.972   1.631   3.164  1.00  0.00           H  
HETATM   51  H14 UNL     1       0.230  -0.313   1.035  1.00  0.00           H  
HETATM   52  H15 UNL     1      -0.097   0.534  -1.738  1.00  0.00           H  
HETATM   53  H16 UNL     1       2.122   0.128  -2.388  1.00  0.00           H  
HETATM   54  H17 UNL     1       2.139  -1.236  -1.219  1.00  0.00           H  
HETATM   55  H18 UNL     1       4.528  -0.386  -0.178  1.00  0.00           H  
HETATM   56  H19 UNL     1       5.197   0.842   1.382  1.00  0.00           H  
HETATM   57  H20 UNL     1       4.571   2.284  -1.699  1.00  0.00           H  
HETATM   58  H21 UNL     1       4.471  -0.466  -2.563  1.00  0.00           H  
HETATM   59  H22 UNL     1       6.825   1.463  -2.292  1.00  0.00           H  
HETATM   60  H23 UNL     1       6.590   0.004  -1.297  1.00  0.00           H  
HETATM   61  H24 UNL     1       8.702   3.688  -0.861  1.00  0.00           H  
HETATM   62  H25 UNL     1       8.703  -0.409  -1.132  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   53   54
CONECT   26   27   27   28
CONECT   28   29   30   55
CONECT   29   56
CONECT   30   31   32   57
CONECT   31   58
CONECT   32   33   59   60
CONECT   33   34
CONECT   34   35   35   36   37
CONECT   36   61
CONECT   37   62
END

HMDB0012278
     RDKit          3D
Phosphoribulosylformimino-AICAR-P
 62 63  0  0  0  0  0  0  0  0999 V2000
    0.9891   -4.6979    2.5559 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4383   -3.7178    1.6961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0993   -3.3661    0.6972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8652   -3.1498    1.9892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6945   -3.4080    2.9959 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8030   -2.6464    2.8756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6916   -1.8741    1.7631 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6684   -0.9497    1.3221 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8047   -0.8676   -0.0837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8866    0.0416   -0.1273 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1308    0.5583   -1.5277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2193    1.4387   -1.4252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6159    2.1050   -2.9317 P   0  0  0  0  0  5  0  0  0  0  0  0
   -6.1418    3.5337   -3.0164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2728    1.9610   -3.2332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7821    1.2301   -4.1098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5225    1.1609    0.8235 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5762    1.3580    1.7269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4118    0.4917    1.6496 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4998    0.7990    2.9836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5209   -2.1758    1.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9937   -1.5886    0.0282 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1103   -0.6517    0.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4597   -0.0211   -1.0709 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8970   -0.1407   -1.3445 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6741    0.5802   -0.3273 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0499    1.1667    0.5630 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1398    0.6599   -0.2830 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5855    1.4045    0.8077 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7738    1.2149   -1.5355 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3903    0.5278   -2.6810 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2874    1.0666   -1.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7507    1.7376   -0.2729 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4269    1.5559   -0.1553 P   0  0  0  0  0  5  0  0  0  0  0  0
    8.8096    0.9446    1.1852 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2197    3.0522   -0.2828 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0183    0.5132   -1.3652 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8132   -5.2900    2.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5988   -4.8926    3.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6300   -2.6579    3.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7053   -1.1787    1.6846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7621   -0.5126    0.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2855    1.1237   -1.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4485   -0.2658   -2.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7452    1.5171   -2.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3949    0.9455   -4.8282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1941    2.0757    0.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5955    0.6557    2.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4578    0.8687    1.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9717    1.6309    3.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2300   -0.3132    1.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0972    0.5340   -1.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1218    0.1284   -2.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1388   -1.2356   -1.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5282   -0.3862   -0.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1972    0.8424    1.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5714    2.2841   -1.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4711   -0.4665   -2.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8253    1.4626   -2.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5897    0.0036   -1.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7019    3.6883   -0.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7031   -0.4088   -1.1320 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  2  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 34 37  1  0
 21  4  2  0
 19  8  1  0
  1 38  1  0
  1 39  1  0
  6 40  1  0
  8 41  1  1
 10 42  1  1
 11 43  1  0
 11 44  1  0
 15 45  1  0
 16 46  1  0
 17 47  1  6
 18 48  1  0
 19 49  1  6
 20 50  1  0
 23 51  1  0
 24 52  1  0
 25 53  1  0
 25 54  1  0
 28 55  1  1
 29 56  1  0
 30 57  1  6
 31 58  1  0
 32 59  1  0
 32 60  1  0
 36 61  1  0
 37 62  1  0
M  END

Synonyms

Value	Source
5-[(5-Phospho-1-deoxyribulos-1-ylamino)methylideneamino]-1-(5-phosphoribosyl)imidazole-4-carboxamide	ChEBI
N-(5'-Phospho-D-1'-ribulosylformimino)-5-amino-1-(5''-phospho-D-ribosyl)-4-imidazolecarboxamide	ChEBI
N(1)-(5'-Phosphoribulosyl)-formimino-5-aminoimidazole-4-carboxamide ribonucleotide	ChEBI
Phosphoribulosyl-formimino-aicar-phosphate	ChEBI
PRFAR	ChEBI
5-[(5-Phospho-1-deoxy-D-ribulos-1-ylamino)methylideneamino]-1-(5-phospho-beta-D-ribosyl)imidazole-4-carboxamide	Kegg
Phosphoribulosyl-formimino-aicar-phosphoric acid	Generator
5-[(5-Phospho-1-deoxy-D-ribulos-1-ylamino)methylideneamino]-1-(5-phospho-b-D-ribosyl)imidazole-4-carboxamide	Generator
5-[(5-Phospho-1-deoxy-D-ribulos-1-ylamino)methylideneamino]-1-(5-phospho-β-D-ribosyl)imidazole-4-carboxamide	Generator
N(1)-((5'-Phosphoribulosyl)formimino)-5-aminoimidazo-4-carboxamide ribonucleotide	HMDB
N-(5'-Phospho-D-ribulosylformimino)-5-amino-1-(5''-phosphoribosyl)-4-imidazolylcarboxamide	HMDB
N-(5’-phospho-D-1’-ribulosylformimino)-5-amino-1-(5’’-phospho-D-ribosyl)-4-imidazolecarboxamide	HMDB
N-(5’-phospho-D-ribulosylformimino)-5-amino-1-(5’’-phosphoribosyl)-4-imidazolylcarboxamide	HMDB
Phosphoribosylformimino-aicar-p	HMDB

Molecular Formula

C₁₅H₂₅N₅O₁₅P₂

Average Mass

577.331

Monoisotopic Mass

577.082238179

IUPAC Name

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

Traditional Name

prfar

CAS Registry Number

Not Available

SMILES

NC(=O)C1=C(\N=C\NCC(=O)[C@H](O)[C@H](O)COP(O)(O)=O)N(C=N1)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O

InChI Identifier

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

InChI Key

BLKFNHOCHNCLII-GHVQHMAVSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Imidazole ribonucleosides and ribonucleotides

Sub Class

1-ribosyl-imidazolecarboxamides

Direct Parent

1-ribosyl-imidazolecarboxamides

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

1-(phosphoribosyl)imidazolecarboxamide (CHEBI:27735 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	5.21 g/L	ALOGPS
logP	-2	ALOGPS
logP	-7.5	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	1.03	ChemAxon
pKa (Strongest Basic)	4.75	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	326.04 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	115.98 m³·mol⁻¹	ChemAxon
Polarizability	47.72 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	Not Available	2020-06-30	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	Not Available	2020-06-30	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	Not Available	2020-06-30	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	Not Available	2020-06-30	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	Not Available	2020-06-30	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	Not Available	2020-06-30	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	Not Available	2020-06-30	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	Not Available	2020-06-30	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	Not Available	2020-06-30	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	Not Available	2020-06-30	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS ("Phosphoribulosylformimino-AICAR-P,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-02ta-0039250000-7d3b4d3af724ef5764ad	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00kb-1739000000-aedb3167af43223220a0	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-2889000000-8c8b0033c6f73a9eafb7	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-01t9-9786450000-2b668f3948752d6fa295	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9313000000-56ce2d0f1e20565a18ba	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-152fb250846c45ad323b	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-9000030000-20502716956ec2a1e269	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9000000000-a5e502a2627af2048a1f	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-58ed8d4130a46f2152fb	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03fr-0003590000-5357b73fc89777346fec	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01q9-0114900000-87be478b92289fc3b3b7	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-2119300000-a11571171b909ccbf2f4	2021-09-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-25	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

Not Available

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

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

HMDB0012278

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB028910

KNApSAcK ID

Not Available

Chemspider ID

168131

KEGG Compound ID

C04916

BioCyc ID

PHOSPHORIBULOSYL-FORMIMINO-AICAR-P

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

193735

PDB ID

Not Available

ChEBI ID

27735

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 5-[(5-phospho-1-deoxy-D-ribulos-1-ylimino)methylamino]-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide (MMDBc0032917)

MOL for #<Metabolite:0x00007f46c342f368>

3D MOL for #<Metabolite:0x00007f46c342f368>

3D SDF for #<Metabolite:0x00007f46c342f368>

3D-SDF for #<Metabolite:0x00007f46c342f368>

PDB for #<Metabolite:0x00007f46c342f368>

3D PDB for #<Metabolite:0x00007f46c342f368>

SMILES for #<Metabolite:0x00007f46c342f368>

INCHI for #<Metabolite:0x00007f46c342f368>

Structure for #<Metabolite:0x00007f46c342f368>

3D Structure for #<Metabolite:0x00007f46c342f368>