MiMeDB: Showing metabocard for Phosphoribosyl-ATP (MMDBc0029804)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-17 23:42:25 UTC

Update Date

2022-08-31 17:18:31 UTC

Metabolite ID

MMDBc0029804

Metabolite Identification

Common Name

Phosphoribosyl-ATP

Description

Phosphoribosyl-ATP takes part in the Histidine Metabolism pathway.[KEGG ID C02739]. Specifically, Phosphoribosyl-ATP is substrate for phosphoribosyl pyrophosphate synthetase 1.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02231219462D          

 44 47  0  0  0  0            999 V2000
   17.4241   -7.9929    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   16.0028   -7.8459    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   18.8455   -8.1398    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.6640   -4.5121    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   16.6710   -8.3297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1772   -7.6560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4844   -4.4260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3344   -7.3622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7609   -8.7460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4865   -7.1777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3293   -7.4715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5138   -8.6235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7502   -5.3328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8435   -4.5985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4731   -2.4910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8177   -6.8064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7174   -2.1179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8752   -8.2566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1925   -4.1992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9116   -6.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0872   -7.2399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5190   -8.5143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3617   -8.8081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5777   -3.6918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3752   -3.0386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6607   -4.2762    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.8703   -5.3526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3752   -5.5136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8703   -4.0246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8201   -3.6723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5814   -7.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9462   -3.8637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1266   -6.1367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6405   -3.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9131   -7.2154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8599   -3.0430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6428   -6.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0530   -2.8716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1289   -7.4716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3752   -3.8637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0896   -5.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0896   -4.2762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6607   -5.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3517   -4.6887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  1 21  2  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  2 22  2  0  0  0  0
  3  6  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 23  2  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 24  2  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 32  1  0  0  0  0
 19 34  1  0  0  0  0
 20 33  1  0  0  0  0
 20 35  1  0  0  0  0
 25 40  1  0  0  0  0
 26 32  1  0  0  0  0
 26 40  2  0  0  0  0
 26 43  1  0  0  0  0
 27 33  1  0  0  0  0
 27 41  1  0  0  0  0
 27 44  1  0  0  0  0
 28 41  1  0  0  0  0
 28 43  2  0  0  0  0
 29 42  1  0  0  0  0
 29 44  2  0  0  0  0
 30 34  1  0  0  0  0
 31 35  1  0  0  0  0
 32 36  1  0  0  0  0
 33 37  1  0  0  0  0
 34 38  1  0  0  0  0
 35 39  1  0  0  0  0
 36 38  1  0  0  0  0
 37 39  1  0  0  0  0
 40 42  1  0  0  0  0
 41 42  2  0  0  0  0
M  CHG  1  26   1
M  END


  Mrv0541 02231219462D          

 44 47  0  0  0  0            999 V2000
   17.4241   -7.9929    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   16.0028   -7.8459    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   18.8455   -8.1398    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.6640   -4.5121    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   16.6710   -8.3297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1772   -7.6560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4844   -4.4260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3344   -7.3622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7609   -8.7460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4865   -7.1777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3293   -7.4715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5138   -8.6235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7502   -5.3328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8435   -4.5985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4731   -2.4910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8177   -6.8064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7174   -2.1179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8752   -8.2566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1925   -4.1992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9116   -6.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0872   -7.2399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5190   -8.5143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3617   -8.8081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5777   -3.6918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3752   -3.0386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6607   -4.2762    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.8703   -5.3526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3752   -5.5136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8703   -4.0246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8201   -3.6723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5814   -7.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9462   -3.8637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1266   -6.1367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6405   -3.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9131   -7.2154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8599   -3.0430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6428   -6.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0530   -2.8716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1289   -7.4716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3752   -3.8637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0896   -5.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0896   -4.2762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6607   -5.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3517   -4.6887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  1 21  2  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  2 22  2  0  0  0  0
  3  6  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 23  2  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 24  2  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 32  1  0  0  0  0
 19 34  1  0  0  0  0
 20 33  1  0  0  0  0
 20 35  1  0  0  0  0
 25 40  1  0  0  0  0
 26 32  1  0  0  0  0
 26 40  2  0  0  0  0
 26 43  1  0  0  0  0
 27 33  1  0  0  0  0
 27 41  1  0  0  0  0
 27 44  1  0  0  0  0
 28 41  1  0  0  0  0
 28 43  2  0  0  0  0
 29 42  1  0  0  0  0
 29 44  2  0  0  0  0
 30 34  1  0  0  0  0
 31 35  1  0  0  0  0
 32 36  1  0  0  0  0
 33 37  1  0  0  0  0
 34 38  1  0  0  0  0
 35 39  1  0  0  0  0
 36 38  1  0  0  0  0
 37 39  1  0  0  0  0
 40 42  1  0  0  0  0
 41 42  2  0  0  0  0
M  CHG  1  26   1
M  END
> <DATABASE_ID>
MMDBc0029804

> <DATABASE_NAME>
MIME

> <SMILES>
NC1=[N+](C=NC2=C1N=CN2C1OC(COP(O)(=O)OP(O)(=O)OP(O)(O)=O)C(O)C1O)C1OC(COP(O)(O)=O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C15H25N5O20P4/c16-12-7-13(18-4-19(12)14-10(23)8(21)5(37-14)1-35-41(25,26)27)20(3-17-7)15-11(24)9(22)6(38-15)2-36-43(31,32)40-44(33,34)39-42(28,29)30/h3-6,8-11,14-16,21-24H,1-2H2,(H6,25,26,27,28,29,30,31,32,33,34)/p+1

> <INCHI_KEY>
KYTPWZMUSLPBJZ-UHFFFAOYSA-O

> <FORMULA>
C15H26N5O20P4

> <MOLECULAR_WEIGHT>
720.2835

> <EXACT_MASS>
720.012159345

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
57.45685484996005

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-amino-9-[3,4-dihydroxy-5-({[hydroxy({[hydroxy(phosphonooxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-2-yl]-1-{3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl}-9H-1λ⁵-purin-1-ylium

> <ALOGPS_LOGP>
-0.04

> <JCHEM_LOGP>
-11.349989969044149

> <ALOGPS_LOGS>
-2.20

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.3485796133674697

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.032243310423227

> <JCHEM_PKA_STRONGEST_BASIC>
0.5435113846530919

> <JCHEM_POLAR_SURFACE_AREA>
386.5699999999999

> <JCHEM_REFRACTIVITY>
132.85679999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.75e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-amino-1-{3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl}-9-{3,4-dihydroxy-5-[({hydroxy[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl}oxy)methyl]oxolan-2-yl}-1λ⁵-purin-1-ylium

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  P   UNK     0      32.525 -14.920   0.000  0.00  0.00           P+0
HETATM    2  P   UNK     0      29.872 -14.646   0.000  0.00  0.00           P+0
HETATM    3  P   UNK     0      35.178 -15.194   0.000  0.00  0.00           P+0
HETATM    4  P   UNK     0      12.439  -8.423   0.000  0.00  0.00           P+0
HETATM    5  O   UNK     0      31.119 -15.549   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      33.931 -14.291   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      13.971  -8.262   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      28.624 -13.743   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      33.154 -16.326   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      30.775 -13.398   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      36.081 -13.947   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      36.426 -16.097   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      12.600  -9.955   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      10.908  -8.584   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      19.550  -4.650   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      22.060 -12.705   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      16.272  -3.953   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      24.034 -15.412   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      17.159  -7.839   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      25.968 -11.929   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      31.896 -13.514   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      28.969 -15.893   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      34.275 -16.442   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      12.278  -6.891   0.000  0.00  0.00           O+0
HETATM   25  N   UNK     0      21.234  -5.672   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0      19.900  -7.982   0.000  0.00  0.00           N+1
HETATM   27  N   UNK     0      24.025  -9.992   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0      21.234 -10.292   0.000  0.00  0.00           N+0
HETATM   29  N   UNK     0      24.025  -7.513   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0      14.598  -6.855   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      27.219 -14.372   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      18.566  -7.212   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      24.503 -11.455   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      16.129  -6.694   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      25.971 -13.469   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      18.405  -5.680   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      23.600 -12.703   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      16.899  -5.360   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      24.507 -13.947   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      21.234  -7.212   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      22.567  -9.522   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      22.567  -7.982   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      19.900  -9.522   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      24.923  -8.752   0.000  0.00  0.00           C+0
CONECT    1    5    6    9   21                                             
CONECT    2    5    8   10   22                                             
CONECT    3    6   11   12   23                                             
CONECT    4    7   13   14   24                                             
CONECT    5    1    2                                                       
CONECT    6    1    3                                                       
CONECT    7    4   30                                                       
CONECT    8    2   31                                                       
CONECT    9    1                                                            
CONECT   10    2                                                            
CONECT   11    3                                                            
CONECT   12    3                                                            
CONECT   13    4                                                            
CONECT   14    4                                                            
CONECT   15   36                                                            
CONECT   16   37                                                            
CONECT   17   38                                                            
CONECT   18   39                                                            
CONECT   19   32   34                                                       
CONECT   20   33   35                                                       
CONECT   21    1                                                            
CONECT   22    2                                                            
CONECT   23    3                                                            
CONECT   24    4                                                            
CONECT   25   40                                                            
CONECT   26   32   40   43                                                  
CONECT   27   33   41   44                                                  
CONECT   28   41   43                                                       
CONECT   29   42   44                                                       
CONECT   30    7   34                                                       
CONECT   31    8   35                                                       
CONECT   32   19   26   36                                                  
CONECT   33   20   27   37                                                  
CONECT   34   19   30   38                                                  
CONECT   35   20   31   39                                                  
CONECT   36   15   32   38                                                  
CONECT   37   16   33   39                                                  
CONECT   38   17   34   36                                                  
CONECT   39   18   35   37                                                  
CONECT   40   25   26   42                                                  
CONECT   41   27   28   42                                                  
CONECT   42   29   40   41                                                  
CONECT   43   26   28                                                       
CONECT   44   27   29                                                       
MASTER        0    0    0    0    0    0    0    0   44    0   94    0
END

Synonyms

Value	Source
1-(5-Phospho-D-ribofuranosyl)adenosine 5'-(tetrahydrogen triphosphate)	HMDB
1-(5-Phospho-D-ribosyl)-ATP	HMDB
1-(5-Phosphoribosyl)-ATP	HMDB
N1-(5-Phospho-D-ribosyl)-ATP	HMDB

Molecular Formula

C₁₅H₂₆N₅O₂₀P₄

Average Mass

720.2835

Monoisotopic Mass

720.012159345

IUPAC Name

6-amino-9-[3,4-dihydroxy-5-({[hydroxy({[hydroxy(phosphonooxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-2-yl]-1-{3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl}-9H-1λ⁵-purin-1-ylium

Traditional Name

6-amino-1-{3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl}-9-{3,4-dihydroxy-5-[({hydroxy[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl}oxy)methyl]oxolan-2-yl}-1λ⁵-purin-1-ylium

CAS Registry Number

Not Available

SMILES

NC1=[N+](C=NC2=C1N=CN2C1OC(COP(O)(=O)OP(O)(=O)OP(O)(O)=O)C(O)C1O)C1OC(COP(O)(O)=O)C(O)C1O

InChI Identifier

InChI=1S/C15H25N5O20P4/c16-12-7-13(18-4-19(12)14-10(23)8(21)5(37-14)1-35-41(25,26)27)20(3-17-7)15-11(24)9(22)6(38-15)2-36-43(31,32)40-44(33,34)39-42(28,29)30/h3-6,8-11,14-16,21-24H,1-2H2,(H6,25,26,27,28,29,30,31,32,33,34)/p+1

InChI Key

KYTPWZMUSLPBJZ-UHFFFAOYSA-O

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as purine ribonucleoside triphosphates. These are purine ribobucleotides with a triphosphate group linked to the ribose moiety.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Purine nucleotides

Sub Class

Purine ribonucleotides

Direct Parent

Purine ribonucleoside triphosphates

Alternative Parents

Substituents

Purine ribonucleoside triphosphate
Purine ribonucleoside monophosphate
Pentose-5-phosphate
Pentose phosphate
Glycosyl compound
N-glycosyl compound
Monosaccharide phosphate
6-aminopurine
Imidazopyrimidine
Purine
Monoalkyl phosphate
Aminopyrimidine
Monosaccharide
N-substituted imidazole
Alkyl phosphate
Phosphoric acid ester
Pyrimidine
Organic phosphoric acid derivative
Azole
Heteroaromatic compound
Imidazole
Tetrahydrofuran
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Azacycle
Organic nitrogen compound
Alcohol
Organonitrogen compound
Organooxygen compound
Primary amine
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Amine
Organic cation
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	4.75 g/L	ALOGPS
logP	-0.04	ALOGPS
logP	-11	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	1.03	ChemAxon
pKa (Strongest Basic)	0.54	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	386.57 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	132.86 m³·mol⁻¹	ChemAxon
Polarizability	57.46 Å³	ChemAxon
Number of Rings	4	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
MMDBr0018252	Phosphoribosyl pyrophosphate	Phosphoribosyl-ATP	ATP phosphoribosyltransferase	Transfer of a ribosyl group	PathBank	31602464
MMDBr0018253	Phosphoribosyl-ATP	Phosphoribosyl-AMP	Histidine biosynthesis bifunctional protein HisIE	Synthesis	PathBank	31602464

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria/Eubacteria	Proteobacteria	1	Human ; Human feces; Human feces; pleural fluid plaque; bal; Human stool	Unknown
Eukaryota/Fungi	Ascomycota	1	Human feces; Human saliva	Unknown

Exposure Sources

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

HMDB0003665

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB023212

KNApSAcK ID

Not Available

Chemspider ID

984

KEGG Compound ID

C02739

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

1009

PDB ID

Not Available

ChEBI ID

18263

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Wishart DS, Li C, Marcu A, Badran H, Pon A, Budinski Z, Patron J, Lipton D, Cao X, Oler E, Li K, Paccoud M, Hong C, Guo AC, Chan C, Wei W, Ramirez-Gaona M: PathBank: a comprehensive pathway database for model organisms. Nucleic Acids Res. 2020 Jan 8;48(D1):D470-D478. doi: 10.1093/nar/gkz861. [PubMed:31602464 ]

Showing metabocard for Phosphoribosyl-ATP (MMDBc0029804)

MOL for #<Metabolite:0x00007f923c382c48>

3D MOL for #<Metabolite:0x00007f923c382c48>

3D SDF for #<Metabolite:0x00007f923c382c48>

3D-SDF for #<Metabolite:0x00007f923c382c48>

PDB for #<Metabolite:0x00007f923c382c48>

3D PDB for #<Metabolite:0x00007f923c382c48>

SMILES for #<Metabolite:0x00007f923c382c48>

INCHI for #<Metabolite:0x00007f923c382c48>

Structure for #<Metabolite:0x00007f923c382c48>

3D Structure for #<Metabolite:0x00007f923c382c48>