Showing metabocard for 1-(5-phosphoribosyl)-5'-AMP (MMDBc0033166)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 04:37:22 UTC
Update Date2022-08-31 22:26:55 UTC
Metabolite IDMMDBc0033166
Metabolite Identification
Common Name1-(5-phosphoribosyl)-5'-AMP
DescriptionPhosphoribosyl-AMP, also known as 5-phosphoribosyl-AMP, belongs to the class of organic compounds known as purine ribonucleoside monophosphates. These are nucleotides consisting of a purine base linked to a ribose to which one monophosphate group is attached. Phosphoribosyl-AMP 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 very few articles have been published on Phosphoribosyl-AMP.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f121c0338a8>


  Mrv1652309042000352D          

 36 39  0  0  0  0            999 V2000
 9999.269010001.6646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9999.269010000.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.980410000.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.552510000.4271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9999.9804 9999.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.698110000.8396    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5525 9999.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.4097 9999.6032    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2690 9999.1896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10001.409710000.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.083710002.2793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.786710000.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.294510002.2875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.8799 9997.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.072210000.8396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.1755 9999.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.6681 9997.7424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9994.357810000.4271    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10004.8932 9999.1896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9994.7692 9999.7137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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10005.6069 9999.6032    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10005.194410000.3178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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10006.019410000.3178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.7916 9999.6839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.1242 9999.1989    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10002.3791 9998.4143    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10003.2041 9998.4143    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10003.4590 9999.1989    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 9996.505010000.8307    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9996.759910001.6153    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 9997.839810000.8307    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
 12 15  1  0  0  0  0
 15 18  1  0  0  0  0
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 10  8  1  0  0  0  0
  8  5  1  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007f121c0338a8>

HMDB0012276
     RDKit          3D
Phosphoribosyl-AMP
 59 62  0  0  0  0  0  0  0  0999 V2000
    1.0212   -3.0319    1.5475 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8111   -1.8258    1.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5030   -1.3905    1.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6457   -2.0052    1.6569 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6011   -1.0872    1.5309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1137    0.0890    1.1009 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8735    1.2998    0.8562 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1337    1.1855    1.3702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0635    1.5268    0.4369 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9744    0.3468    0.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8938    0.7778   -0.8703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9259   -0.4710   -1.2993 P   0  0  0  0  0  5  0  0  0  0  0  0
   -7.1590   -1.7737   -1.1367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3384   -0.3146   -2.9312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2765   -0.4217   -0.2966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3837    1.9595   -0.8135 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4827    3.3185   -1.0407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9604    1.4891   -0.6268 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0559    2.4528   -1.0454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7830   -0.0922    0.9466 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2113    0.7072    0.5504 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4785    0.2609    0.4856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8089   -1.0228    0.8196 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1445   -1.5079    0.7560 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0845   -0.4809    0.8856 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2930   -0.9776    0.4877 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9908    0.1017   -0.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1888    1.2527    0.3729 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9566    2.3715   -0.6270 P   0  0  0  0  0  5  0  0  0  0  0  0
    6.1234    2.5176   -1.8769 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9691    3.8743    0.1626 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5103    1.8267   -0.9425 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0278   -2.1665   -0.4307 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2413   -3.3612    0.2359 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5271   -2.0310   -0.6298 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9139   -3.2277   -0.9381 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8939   -3.5716    1.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6468   -1.2485    1.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3250    2.1194    1.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7307    2.3442    0.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3974   -0.4838   -0.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4563   -0.0593    0.9913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7759    0.5889   -3.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3540   -1.1979    0.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7841    1.4476   -1.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2443    3.7236   -0.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7745    0.5337   -1.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2742    3.2926   -0.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3017    0.8984    0.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4138   -2.2879    1.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9474   -1.3108    1.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4100    0.3319   -1.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9902   -0.2696   -0.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8730    4.0894    0.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8898    1.2517   -0.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5824   -2.0798   -1.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4654   -3.2714    1.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3330   -1.2444   -1.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5284   -3.7651   -1.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  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  2  0
 12 14  1  0
 12 15  1  0
  9 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
  6 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  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  2  0
 29 31  1  0
 29 32  1  0
 26 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 23  2  1  0
 35 24  1  0
 20  3  2  0
 18  7  1  0
  1 37  1  0
  5 38  1  0
  7 39  1  1
  9 40  1  1
 10 41  1  0
 10 42  1  0
 14 43  1  0
 15 44  1  0
 16 45  1  6
 17 46  1  0
 18 47  1  6
 19 48  1  0
 22 49  1  0
 24 50  1  1
 26 51  1  1
 27 52  1  0
 27 53  1  0
 31 54  1  0
 32 55  1  0
 33 56  1  6
 34 57  1  0
 35 58  1  6
 36 59  1  0
M  END
Download

3D SDF for #<Metabolite:0x00007f121c0338a8>


  Mrv1652309042000352D          

 36 39  0  0  0  0            999 V2000
 9999.269010001.6646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9999.269010000.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.980410000.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.552510000.4271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9999.9804 9999.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.698110000.8396    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5525 9999.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.4097 9999.6032    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2690 9999.1896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10001.409710000.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.083710002.2793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.786710000.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.294510002.2875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.8799 9997.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.072210000.8396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.1755 9999.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.6681 9997.7424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9994.357810000.4271    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10004.8932 9999.1896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9994.7692 9999.7137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9993.639410000.8417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9993.9442 9999.7137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10005.6069 9999.6032    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10005.194410000.3178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10006.3205 9999.1896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10006.019410000.3178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.7916 9999.6839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.1242 9999.1989    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10002.3791 9998.4143    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10003.2041 9998.4143    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10003.4590 9999.1989    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9997.172410000.3457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.505010000.8307    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9996.759910001.6153    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9997.584910001.6153    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9997.839810000.8307    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
 12 15  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 27 28  1  0  0  0  0
 27 31  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
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 32 36  1  0  0  0  0
 36  4  1  6  0  0  0
 35 11  1  1  0  0  0
 33 12  1  6  0  0  0
 34 13  1  1  0  0  0
 28  8  1  6  0  0  0
 29 14  1  1  0  0  0
 31 16  1  6  0  0  0
 30 17  1  1  0  0  0
  4  7  1  0  0  0  0
  7  9  2  0  0  0  0
  9  5  1  0  0  0  0
  5  3  2  0  0  0  0
  3  2  1  0  0  0  0
  2  4  1  0  0  0  0
  3  6  1  0  0  0  0
  6 10  2  0  0  0  0
 10  8  1  0  0  0  0
  8  5  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033166

> <DATABASE_NAME>
MIME

> <SMILES>
O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)N1C=NC2=C1N=CN([C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O)C2=N

> <INCHI_IDENTIFIER>
InChI=1S/C15H23N5O14P2/c16-12-7-13(18-4-19(12)14-10(23)8(21)5(33-14)1-31-35(25,26)27)20(3-17-7)15-11(24)9(22)6(34-15)2-32-36(28,29)30/h3-6,8-11,14-16,21-24H,1-2H2,(H2,25,26,27)(H2,28,29,30)/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1

> <INCHI_KEY>
RTQMRTSPTLIIHM-KEOHHSTQSA-N

> <FORMULA>
C15H23N5O14P2

> <MOLECULAR_WEIGHT>
559.3157

> <EXACT_MASS>
559.071673493

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
45.39895987684972

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-5-{1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]-6-imino-6,9-dihydro-1H-purin-9-yl}-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-2.17

> <JCHEM_LOGP>
-4.248617688907279

> <ALOGPS_LOGS>
-1.94

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.1481562688829214

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.6471132589828303

> <JCHEM_PKA_STRONGEST_BASIC>
5.949904897345005

> <JCHEM_POLAR_SURFACE_AREA>
290.17

> <JCHEM_REFRACTIVITY>
122.5439

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.38e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
Phosphoribosyl-AMP

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for #<Metabolite:0x00007f121c0338a8>

HMDB0012276
     RDKit          3D
Phosphoribosyl-AMP
 59 62  0  0  0  0  0  0  0  0999 V2000
    1.0212   -3.0319    1.5475 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8111   -1.8258    1.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5030   -1.3905    1.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6457   -2.0052    1.6569 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6011   -1.0872    1.5309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1137    0.0890    1.1009 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8735    1.2998    0.8562 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1337    1.1855    1.3702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0635    1.5268    0.4369 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9744    0.3468    0.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8938    0.7778   -0.8703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9259   -0.4710   -1.2993 P   0  0  0  0  0  5  0  0  0  0  0  0
   -7.1590   -1.7737   -1.1367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3384   -0.3146   -2.9312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2765   -0.4217   -0.2966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3837    1.9595   -0.8135 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4827    3.3185   -1.0407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9604    1.4891   -0.6268 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0559    2.4528   -1.0454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7830   -0.0922    0.9466 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2113    0.7072    0.5504 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4785    0.2609    0.4856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8089   -1.0228    0.8196 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1445   -1.5079    0.7560 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0845   -0.4809    0.8856 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2930   -0.9776    0.4877 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9908    0.1017   -0.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1888    1.2527    0.3729 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9566    2.3715   -0.6270 P   0  0  0  0  0  5  0  0  0  0  0  0
    6.1234    2.5176   -1.8769 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9691    3.8743    0.1626 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5103    1.8267   -0.9425 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0278   -2.1665   -0.4307 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2413   -3.3612    0.2359 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5271   -2.0310   -0.6298 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9139   -3.2277   -0.9381 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8939   -3.5716    1.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6468   -1.2485    1.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3250    2.1194    1.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7307    2.3442    0.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3974   -0.4838   -0.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4563   -0.0593    0.9913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7759    0.5889   -3.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3540   -1.1979    0.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7841    1.4476   -1.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2443    3.7236   -0.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7745    0.5337   -1.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2742    3.2926   -0.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3017    0.8984    0.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4138   -2.2879    1.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9474   -1.3108    1.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4100    0.3319   -1.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9902   -0.2696   -0.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8730    4.0894    0.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8898    1.2517   -0.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5824   -2.0798   -1.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4654   -3.2714    1.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3330   -1.2444   -1.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5284   -3.7651   -1.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  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  2  0
 12 14  1  0
 12 15  1  0
  9 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
  6 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  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  2  0
 29 31  1  0
 29 32  1  0
 26 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 23  2  1  0
 35 24  1  0
 20  3  2  0
 18  7  1  0
  1 37  1  0
  5 38  1  0
  7 39  1  1
  9 40  1  1
 10 41  1  0
 10 42  1  0
 14 43  1  0
 15 44  1  0
 16 45  1  6
 17 46  1  0
 18 47  1  6
 19 48  1  0
 22 49  1  0
 24 50  1  1
 26 51  1  1
 27 52  1  0
 27 53  1  0
 31 54  1  0
 32 55  1  0
 33 56  1  6
 34 57  1  0
 35 58  1  6
 36 59  1  0
M  END
Download

PDB for #<Metabolite:0x00007f121c0338a8>

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    8665.3028669.774   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0    8665.3028668.234   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8666.6308667.464   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0    8663.9658667.464   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0    8666.6308665.926   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0    8667.9708668.234   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0    8663.9658665.926   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0    8669.2988665.926   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0    8665.3028665.154   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0    8669.2988667.464   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0    8663.0908670.921   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0    8658.8028667.464   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0    8659.7508670.937   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0    8670.1768662.467   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0    8657.4688668.234   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0    8674.4618665.926   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0    8673.5148662.452   0.000  0.00  0.00           O+0
HETATM   18  P   UNK     0    8656.1358667.464   0.000  0.00  0.00           P+0
HETATM   19  O   UNK     0    8675.8018665.154   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0    8656.9038666.132   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0    8654.7948668.238   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0    8655.3638666.132   0.000  0.00  0.00           O+0
HETATM   23  P   UNK     0    8677.1338665.926   0.000  0.00  0.00           P+0
HETATM   24  O   UNK     0    8676.3638667.260   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0    8678.4658665.154   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0    8677.9038667.260   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0    8671.8788666.077   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0    8670.6328665.171   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0    8671.1088663.707   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0    8672.6488663.707   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0    8673.1238665.171   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0    8661.3888667.312   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0    8660.1438668.217   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0    8660.6188669.682   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0    8662.1588669.682   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0    8662.6348668.217   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    5    2    6                                                  
CONECT    4   36    7    2                                                  
CONECT    5    9    3    8                                                  
CONECT    6    3   10                                                       
CONECT    7    4    9                                                       
CONECT    8   28   10    5                                                  
CONECT    9    7    5                                                       
CONECT   10    6    8                                                       
CONECT   11   35                                                            
CONECT   12   15   33                                                       
CONECT   13   34                                                            
CONECT   14   29                                                            
CONECT   15   12   18                                                       
CONECT   16   19   31                                                       
CONECT   17   30                                                            
CONECT   18   15   20   21   22                                             
CONECT   19   16   23                                                       
CONECT   20   18                                                            
CONECT   21   18                                                            
CONECT   22   18                                                            
CONECT   23   19   24   25   26                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   23                                                            
CONECT   27   28   31                                                       
CONECT   28   29   27    8                                                  
CONECT   29   28   30   14                                                  
CONECT   30   29   31   17                                                  
CONECT   31   30   27   16                                                  
CONECT   32   33   36                                                       
CONECT   33   34   32   12                                                  
CONECT   34   33   35   13                                                  
CONECT   35   34   36   11                                                  
CONECT   36   35   32    4                                                  
MASTER        0    0    0    0    0    0    0    0   36    0   78    0
END
Download

3D PDB for #<Metabolite:0x00007f121c0338a8>

COMPND    HMDB0012276
HETATM    1  N1  UNL     1       1.021  -3.032   1.548  1.00  0.00           N  
HETATM    2  C1  UNL     1       0.811  -1.826   1.218  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.503  -1.391   1.293  1.00  0.00           C  
HETATM    4  N2  UNL     1      -1.646  -2.005   1.657  1.00  0.00           N  
HETATM    5  C3  UNL     1      -2.601  -1.087   1.531  1.00  0.00           C  
HETATM    6  N3  UNL     1      -2.114   0.089   1.101  1.00  0.00           N  
HETATM    7  C4  UNL     1      -2.873   1.300   0.856  1.00  0.00           C  
HETATM    8  O1  UNL     1      -4.134   1.186   1.370  1.00  0.00           O  
HETATM    9  C5  UNL     1      -5.063   1.527   0.437  1.00  0.00           C  
HETATM   10  C6  UNL     1      -5.974   0.347   0.087  1.00  0.00           C  
HETATM   11  O2  UNL     1      -6.894   0.778  -0.870  1.00  0.00           O  
HETATM   12  P1  UNL     1      -7.926  -0.471  -1.299  1.00  0.00           P  
HETATM   13  O3  UNL     1      -7.159  -1.774  -1.137  1.00  0.00           O  
HETATM   14  O4  UNL     1      -8.338  -0.315  -2.931  1.00  0.00           O  
HETATM   15  O5  UNL     1      -9.277  -0.422  -0.297  1.00  0.00           O  
HETATM   16  C7  UNL     1      -4.384   1.960  -0.813  1.00  0.00           C  
HETATM   17  O6  UNL     1      -4.483   3.318  -1.041  1.00  0.00           O  
HETATM   18  C8  UNL     1      -2.960   1.489  -0.627  1.00  0.00           C  
HETATM   19  O7  UNL     1      -2.056   2.453  -1.045  1.00  0.00           O  
HETATM   20  C9  UNL     1      -0.783  -0.092   0.947  1.00  0.00           C  
HETATM   21  N4  UNL     1       0.211   0.707   0.550  1.00  0.00           N  
HETATM   22  C10 UNL     1       1.479   0.261   0.486  1.00  0.00           C  
HETATM   23  N5  UNL     1       1.809  -1.023   0.820  1.00  0.00           N  
HETATM   24  C11 UNL     1       3.144  -1.508   0.756  1.00  0.00           C  
HETATM   25  O8  UNL     1       4.084  -0.481   0.886  1.00  0.00           O  
HETATM   26  C12 UNL     1       5.293  -0.978   0.488  1.00  0.00           C  
HETATM   27  C13 UNL     1       5.991   0.102  -0.350  1.00  0.00           C  
HETATM   28  O9  UNL     1       6.189   1.253   0.373  1.00  0.00           O  
HETATM   29  P2  UNL     1       6.957   2.372  -0.627  1.00  0.00           P  
HETATM   30  O10 UNL     1       6.123   2.518  -1.877  1.00  0.00           O  
HETATM   31  O11 UNL     1       6.969   3.874   0.163  1.00  0.00           O  
HETATM   32  O12 UNL     1       8.510   1.827  -0.943  1.00  0.00           O  
HETATM   33  C14 UNL     1       5.028  -2.167  -0.431  1.00  0.00           C  
HETATM   34  O13 UNL     1       5.241  -3.361   0.236  1.00  0.00           O  
HETATM   35  C15 UNL     1       3.527  -2.031  -0.630  1.00  0.00           C  
HETATM   36  O14 UNL     1       2.914  -3.228  -0.938  1.00  0.00           O  
HETATM   37  H1  UNL     1       1.894  -3.572   1.573  1.00  0.00           H  
HETATM   38  H2  UNL     1      -3.647  -1.248   1.743  1.00  0.00           H  
HETATM   39  H3  UNL     1      -2.325   2.119   1.367  1.00  0.00           H  
HETATM   40  H4  UNL     1      -5.731   2.344   0.790  1.00  0.00           H  
HETATM   41  H5  UNL     1      -5.397  -0.484  -0.370  1.00  0.00           H  
HETATM   42  H6  UNL     1      -6.456  -0.059   0.991  1.00  0.00           H  
HETATM   43  H7  UNL     1      -8.776   0.589  -3.034  1.00  0.00           H  
HETATM   44  H8  UNL     1      -9.354  -1.198   0.294  1.00  0.00           H  
HETATM   45  H9  UNL     1      -4.784   1.448  -1.715  1.00  0.00           H  
HETATM   46  H10 UNL     1      -5.244   3.724  -0.550  1.00  0.00           H  
HETATM   47  H11 UNL     1      -2.775   0.534  -1.161  1.00  0.00           H  
HETATM   48  H12 UNL     1      -2.274   3.293  -0.594  1.00  0.00           H  
HETATM   49  H13 UNL     1       2.302   0.898   0.165  1.00  0.00           H  
HETATM   50  H14 UNL     1       3.414  -2.288   1.487  1.00  0.00           H  
HETATM   51  H15 UNL     1       5.947  -1.311   1.308  1.00  0.00           H  
HETATM   52  H16 UNL     1       5.410   0.332  -1.256  1.00  0.00           H  
HETATM   53  H17 UNL     1       6.990  -0.270  -0.710  1.00  0.00           H  
HETATM   54  H18 UNL     1       7.873   4.089   0.514  1.00  0.00           H  
HETATM   55  H19 UNL     1       8.890   1.252  -0.245  1.00  0.00           H  
HETATM   56  H20 UNL     1       5.582  -2.080  -1.378  1.00  0.00           H  
HETATM   57  H21 UNL     1       5.465  -3.271   1.178  1.00  0.00           H  
HETATM   58  H22 UNL     1       3.333  -1.244  -1.402  1.00  0.00           H  
HETATM   59  H23 UNL     1       3.528  -3.765  -1.513  1.00  0.00           H  
CONECT    1    2    2   37
CONECT    2    3   23
CONECT    3    4   20   20
CONECT    4    5    5
CONECT    5    6   38
CONECT    6    7   20
CONECT    7    8   18   39
CONECT    8    9
CONECT    9   10   16   40
CONECT   10   11   41   42
CONECT   11   12
CONECT   12   13   13   14   15
CONECT   14   43
CONECT   15   44
CONECT   16   17   18   45
CONECT   17   46
CONECT   18   19   47
CONECT   19   48
CONECT   20   21
CONECT   21   22   22
CONECT   22   23   49
CONECT   23   24
CONECT   24   25   35   50
CONECT   25   26
CONECT   26   27   33   51
CONECT   27   28   52   53
CONECT   28   29
CONECT   29   30   30   31   32
CONECT   31   54
CONECT   32   55
CONECT   33   34   35   56
CONECT   34   57
CONECT   35   36   58
CONECT   36   59
END
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SMILES for #<Metabolite:0x00007f121c0338a8>

O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)N1C=NC2=C1N=CN([C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O)C2=N
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INCHI for #<Metabolite:0x00007f121c0338a8>

InChI=1S/C15H23N5O14P2/c16-12-7-13(18-4-19(12)14-10(23)8(21)5(33-14)1-31-35(25,26)27)20(3-17-7)15-11(24)9(22)6(34-15)2-32-36(28,29)30/h3-6,8-11,14-16,21-24H,1-2H2,(H2,25,26,27)(H2,28,29,30)/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1
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Synonyms
ValueSource
1-(5-Phospho-beta-D-ribosyl)-AMPChEBI
1-(5-Phosphoribosyl)-AMPChEBI
5-Phosphoribosyl-AMPChEBI
N1-(5-Phospho-D-ribosyl)-AMPChEBI
1-(5-Phospho-b-D-ribosyl)-AMPGenerator
1-(5-Phospho-β-D-ribosyl)-AMPGenerator
Phosphoribosyl-AMPChEBI
Molecular FormulaC15H23N5O14P2
Average Mass559.3157
Monoisotopic Mass559.071673493
IUPAC Name{[(2R,3S,4R,5R)-5-{1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]-6-imino-6,9-dihydro-1H-purin-9-yl}-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid
Traditional NamePhosphoribosyl-AMP
CAS Registry NumberNot Available
SMILES
O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)N1C=NC2=C1N=CN([C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O)C2=N
InChI Identifier
InChI=1S/C15H23N5O14P2/c16-12-7-13(18-4-19(12)14-10(23)8(21)5(33-14)1-31-35(25,26)27)20(3-17-7)15-11(24)9(22)6(34-15)2-32-36(28,29)30/h3-6,8-11,14-16,21-24H,1-2H2,(H2,25,26,27)(H2,28,29,30)/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1
InChI KeyRTQMRTSPTLIIHM-KEOHHSTQSA-N