Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (1) Show 1 protein XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2006-08-13 05:37:22 UTC

Update Date

2021-09-14 15:38:59 UTC

HMDB ID

HMDB0003834

Secondary Accession Numbers

HMDB03834

Metabolite Identification

Common Name

P1,P4-Bis(5'-xanthosyl) tetraphosphate

Description

P1,P4-Bis(5'-xanthosyl) tetraphosphate, also known as XPPPPX, belongs to the class of organic compounds known as (5'->5')-dinucleotides. These are dinucleotides where the two bases are connected via a (5'->5')-phosphodiester linkage. P1,P4-Bis(5'-xanthosyl) tetraphosphate exists in all living organisms, ranging from bacteria to humans. P1,P4-Bis(5'-xanthosyl) tetraphosphate has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make P1,P4-bis(5'-xanthosyl) tetraphosphate a potential biomarker for the consumption of these foods. P1,P4-Bis(5'-xanthosyl) tetraphosphate 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 P1,P4-Bis(5'-xanthosyl) tetraphosphate.

Structure

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


  Mrv0541 02231219482D          

 55 60  0  0  1  0            999 V2000
   -6.7139    0.7563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9252    1.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0182   -0.6228    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1992    1.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9252    1.8362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2053    0.5865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3469   -0.1456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7635   -1.4075    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7180    2.0911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2053    2.2487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4934    1.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6877   -0.6228    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9383   -1.4075    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2488   -2.0708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4934    1.8362    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2053    3.0698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7816    0.5985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9070   -0.3640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4531   -2.0708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2962   -0.9141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4712   -0.9101    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6502   -0.9101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4712   -0.0890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4712   -1.7311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -0.9101    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.9141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8210   -0.0890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -1.7311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.9101    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.6461   -0.9141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.0890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8210   -1.7311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4712   -0.9101    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962   -0.9141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4712   -0.0890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4712   -1.7311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9070   -0.3640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6877   -0.6228    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3469   -0.1456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9383   -1.4075    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0182   -0.6228    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7635   -1.4075    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4531   -2.0708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7139    0.7563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2488   -2.0708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9252    1.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1992    1.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9252    1.8362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2053    0.5865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7180    2.0911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2053    2.2487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4934    1.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4934    1.8362    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2053    3.0698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7816    0.5985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  6  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  1  0  0  0
 10 15  1  0  0  0  0
 10 16  2  0  0  0  0
 11 17  2  0  0  0  0
 12 18  1  6  0  0  0
 13 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  2  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  2  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  2  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  2  0  0  0  0
 34 37  1  0  0  0  0
 38 37  1  1  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 39 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 43  1  6  0  0  0
 41 44  1  1  0  0  0
 42 45  1  6  0  0  0
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
 46 48  2  0  0  0  0
 46 49  1  0  0  0  0
 47 50  2  0  0  0  0
 48 51  1  0  0  0  0
 49 52  1  0  0  0  0
 51 53  1  0  0  0  0
 51 54  2  0  0  0  0
 52 55  2  0  0  0  0
  5  9  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 41 42  1  0  0  0  0
 48 50  1  0  0  0  0
 52 53  1  0  0  0  0
M  END

HMDB0003834
     RDKit          3D
P1,P4-Bis(5'-xanthosyl) tetraphosphate
 81 86  0  0  0  0  0  0  0  0999 V2000
   12.7589    2.2868    0.3891 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5961    2.4963   -0.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2389    3.7116   -0.5491 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0296    3.9791   -1.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7323    5.1304   -1.4808 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0941    2.9646   -1.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8259    2.8588   -1.5824 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4179    1.5942   -1.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3930    0.8637   -0.8447 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3924   -0.5385   -0.4735 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1632   -1.0658   -0.8331 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7337   -1.8864    0.1726 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2241   -2.0242    0.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8205   -2.8636    1.2470 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1366   -2.9911    1.2623 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.6231   -2.3925    2.5550 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7807   -4.6646    1.2307 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5233   -2.2327   -0.0937 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8503   -2.2083   -0.1370 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.3573   -3.6119   -0.4052 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2595   -1.7365    1.3657 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3351   -1.1676   -1.3640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3488   -0.9480   -1.3097 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.8423   -1.5867   -0.0183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1231   -1.7353   -2.5814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6583    0.6938   -1.3506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9131    1.1001   -2.4021 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.5932    2.3569   -3.1783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2613   -0.1137   -3.4951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3208    1.4268   -1.4953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3336    0.6373   -0.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6048    0.9658    0.4149 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7371    0.7020   -0.3517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7407    0.5871    0.5787 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.9808    0.1035    0.0330 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3949   -1.1715   -0.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6208   -1.1620   -0.6792 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0305    0.1237   -0.8811 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1710    0.6875   -1.3980 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1228   -0.0118   -1.8118 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2550    2.0238   -1.4555 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2301    2.7710   -1.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3161    4.0227   -1.0669 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1208    2.2159   -0.5069 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9667    0.8833   -0.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1398   -0.4048    1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8317   -0.2476    2.7687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7146    0.1168    1.6630 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6535    0.9235    2.7898 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1870   -1.1802    1.4453 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2950   -2.0622    2.5032 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5336   -0.6462    1.0044 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5670   -1.5233    1.3554 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4416    1.7119   -0.6825 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6736    1.5233   -0.1780 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9778    4.4680   -0.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4376    1.1597   -1.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1679   -1.0776   -1.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1692   -2.8922    0.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7706   -1.0148    0.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8266   -2.3965   -0.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4690   -5.1946    1.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0250   -2.4968    1.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4361   -1.9624   -3.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1325   -0.5558   -3.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2762   -0.4426   -0.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4843    0.8824    0.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6306    2.0391    0.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8463    1.5452    1.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8104   -2.0573    0.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1204    2.5071   -1.8485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3086    2.8049   -0.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1686   -1.4388    1.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6635   -0.7744    2.6835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9669   -0.7018    1.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8389    1.8744    2.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5304   -0.3130    1.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6004   -1.7899    3.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7025    0.3418    1.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1595   -2.3790    1.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9387    0.5797    0.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 27 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
 44 45  1  0
 34 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 12 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
  9 54  1  0
 54 55  1  0
 55  2  1  0
 54  6  2  0
 52 10  1  0
 48 32  1  0
 45 35  1  0
 45 38  2  0
  3 56  1  0
  8 57  1  0
 10 58  1  6
 12 59  1  6
 13 60  1  0
 13 61  1  0
 17 62  1  0
 21 63  1  0
 25 64  1  0
 29 65  1  0
 31 66  1  0
 31 67  1  0
 32 68  1  1
 34 69  1  1
 36 70  1  0
 41 71  1  0
 44 72  1  0
 46 73  1  6
 47 74  1  0
 48 75  1  1
 49 76  1  0
 50 77  1  1
 51 78  1  0
 52 79  1  1
 53 80  1  0
 55 81  1  0
M  END


  Mrv0541 02231219482D          

 55 60  0  0  1  0            999 V2000
   -6.7139    0.7563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9252    1.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0182   -0.6228    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1992    1.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9252    1.8362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2053    0.5865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3469   -0.1456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7635   -1.4075    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7180    2.0911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2053    2.2487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4934    1.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6877   -0.6228    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9383   -1.4075    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2488   -2.0708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4934    1.8362    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2053    3.0698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7816    0.5985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9070   -0.3640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4531   -2.0708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2962   -0.9141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4712   -0.9101    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6502   -0.9101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4712   -0.0890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4712   -1.7311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -0.9101    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.9141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8210   -0.0890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -1.7311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.9101    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.6461   -0.9141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.0890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8210   -1.7311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4712   -0.9101    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962   -0.9141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4712   -0.0890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4712   -1.7311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9070   -0.3640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6877   -0.6228    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3469   -0.1456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9383   -1.4075    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0182   -0.6228    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7635   -1.4075    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4531   -2.0708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7139    0.7563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2488   -2.0708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9252    1.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1992    1.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9252    1.8362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2053    0.5865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7180    2.0911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2053    2.2487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4934    1.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4934    1.8362    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2053    3.0698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7816    0.5985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  6  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  1  0  0  0
 10 15  1  0  0  0  0
 10 16  2  0  0  0  0
 11 17  2  0  0  0  0
 12 18  1  6  0  0  0
 13 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  2  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  2  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  2  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  2  0  0  0  0
 34 37  1  0  0  0  0
 38 37  1  1  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 39 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 43  1  6  0  0  0
 41 44  1  1  0  0  0
 42 45  1  6  0  0  0
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
 46 48  2  0  0  0  0
 46 49  1  0  0  0  0
 47 50  2  0  0  0  0
 48 51  1  0  0  0  0
 49 52  1  0  0  0  0
 51 53  1  0  0  0  0
 51 54  2  0  0  0  0
 52 55  2  0  0  0  0
  5  9  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 41 42  1  0  0  0  0
 48 50  1  0  0  0  0
 52 53  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0003834

> <DATABASE_NAME>
hmdb

> <SMILES>
O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=NC3=C2NC(=O)NC3=O)O[C@H]([C@@H]1O)N1C=NC2=C1NC(=O)NC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H26N8O23P4/c29-9-5(47-17(11(9)31)27-3-21-7-13(27)23-19(35)25-15(7)33)1-45-52(37,38)49-54(41,42)51-55(43,44)50-53(39,40)46-2-6-10(30)12(32)18(48-6)28-4-22-8-14(28)24-20(36)26-16(8)34/h3-6,9-12,17-18,29-32H,1-2H2,(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H2,23,25,33,35)(H2,24,26,34,36)/t5-,6-,9-,10-,11-,12-,17-,18-/m1/s1

> <INCHI_KEY>
PNTZPNDMKHCLNV-MHARETSRSA-N

> <FORMULA>
C20H26N8O23P4

> <MOLECULAR_WEIGHT>
870.3553

> <EXACT_MASS>
870.006125226

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
66.69474288838627

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-5-(2,6-dioxo-2,3,6,9-tetrahydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({[({[({[(2R,3S,4R,5R)-5-(2,6-dioxo-2,3,6,9-tetrahydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy})phosphinic acid

> <ALOGPS_LOGP>
0.46

> <JCHEM_LOGP>
-4.105088182333334

> <ALOGPS_LOGS>
-2.15

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.7092644341982846

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.5886860404050442

> <JCHEM_POLAR_SURFACE_AREA>
446.7699999999999

> <JCHEM_REFRACTIVITY>
164.12959999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.15e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-5-(2,6-dioxo-1,3-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy[({[(2R,3S,4R,5R)-5-(2,6-dioxo-1,3-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy(hydroxy)phosphoryl]oxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0003834
     RDKit          3D
P1,P4-Bis(5'-xanthosyl) tetraphosphate
 81 86  0  0  0  0  0  0  0  0999 V2000
   12.7589    2.2868    0.3891 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5961    2.4963   -0.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2389    3.7116   -0.5491 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0296    3.9791   -1.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7323    5.1304   -1.4808 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0941    2.9646   -1.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8259    2.8588   -1.5824 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4179    1.5942   -1.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3930    0.8637   -0.8447 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3924   -0.5385   -0.4735 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1632   -1.0658   -0.8331 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7337   -1.8864    0.1726 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2241   -2.0242    0.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8205   -2.8636    1.2470 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1366   -2.9911    1.2623 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.6231   -2.3925    2.5550 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7807   -4.6646    1.2307 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5233   -2.2327   -0.0937 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8503   -2.2083   -0.1370 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.3573   -3.6119   -0.4052 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2595   -1.7365    1.3657 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3351   -1.1676   -1.3640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3488   -0.9480   -1.3097 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.8423   -1.5867   -0.0183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1231   -1.7353   -2.5814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6583    0.6938   -1.3506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9131    1.1001   -2.4021 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.5932    2.3569   -3.1783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2613   -0.1137   -3.4951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3208    1.4268   -1.4953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3336    0.6373   -0.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6048    0.9658    0.4149 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7371    0.7020   -0.3517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7407    0.5871    0.5787 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.9808    0.1035    0.0330 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3949   -1.1715   -0.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6208   -1.1620   -0.6792 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0305    0.1237   -0.8811 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1710    0.6875   -1.3980 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1228   -0.0118   -1.8118 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2550    2.0238   -1.4555 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2301    2.7710   -1.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3161    4.0227   -1.0669 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1208    2.2159   -0.5069 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9667    0.8833   -0.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1398   -0.4048    1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8317   -0.2476    2.7687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7146    0.1168    1.6630 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6535    0.9235    2.7898 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1870   -1.1802    1.4453 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2950   -2.0622    2.5032 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5336   -0.6462    1.0044 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5670   -1.5233    1.3554 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4416    1.7119   -0.6825 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6736    1.5233   -0.1780 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9778    4.4680   -0.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4376    1.1597   -1.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1679   -1.0776   -1.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1692   -2.8922    0.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7706   -1.0148    0.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8266   -2.3965   -0.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4690   -5.1946    1.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0250   -2.4968    1.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4361   -1.9624   -3.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1325   -0.5558   -3.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2762   -0.4426   -0.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4843    0.8824    0.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6306    2.0391    0.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8463    1.5452    1.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8104   -2.0573    0.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1204    2.5071   -1.8485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3086    2.8049   -0.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1686   -1.4388    1.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6635   -0.7744    2.6835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9669   -0.7018    1.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8389    1.8744    2.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5304   -0.3130    1.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6004   -1.7899    3.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7025    0.3418    1.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1595   -2.3790    1.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9387    0.5797    0.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 27 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
 44 45  1  0
 34 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 12 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
  9 54  1  0
 54 55  1  0
 55  2  1  0
 54  6  2  0
 52 10  1  0
 48 32  1  0
 45 35  1  0
 45 38  2  0
  3 56  1  0
  8 57  1  0
 10 58  1  6
 12 59  1  6
 13 60  1  0
 13 61  1  0
 17 62  1  0
 21 63  1  0
 25 64  1  0
 29 65  1  0
 31 66  1  0
 31 67  1  0
 32 68  1  1
 34 69  1  1
 36 70  1  0
 41 71  1  0
 44 72  1  0
 46 73  1  6
 47 74  1  0
 48 75  1  1
 49 76  1  0
 50 77  1  1
 51 78  1  0
 52 79  1  1
 53 80  1  0
 55 81  1  0
M  END

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  N   UNK     0     -12.533   1.412   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0     -11.060   1.880   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -11.234  -1.163   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -13.439   2.650   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -11.060   3.428   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -9.717   1.095   0.000  0.00  0.00           N+0
HETATM    7  O   UNK     0      -9.981  -0.272   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0     -10.759  -2.627   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0     -12.540   3.903   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      -9.717   4.198   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -8.388   1.880   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -8.750  -1.163   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -9.218  -2.627   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0     -11.664  -3.865   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0      -8.388   3.428   0.000  0.00  0.00           N+0
HETATM   16  O   UNK     0      -9.717   5.730   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -7.059   1.117   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -7.293  -0.679   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -8.312  -3.865   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -6.153  -1.706   0.000  0.00  0.00           O+0
HETATM   21  P   UNK     0      -4.613  -1.699   0.000  0.00  0.00           P+0
HETATM   22  O   UNK     0      -3.080  -1.699   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -4.613  -0.166   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -4.613  -3.231   0.000  0.00  0.00           O+0
HETATM   25  P   UNK     0      -1.540  -1.699   0.000  0.00  0.00           P+0
HETATM   26  O   UNK     0       0.000  -1.706   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -1.533  -0.166   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -1.540  -3.231   0.000  0.00  0.00           O+0
HETATM   29  P   UNK     0       1.540  -1.699   0.000  0.00  0.00           P+0
HETATM   30  O   UNK     0       3.073  -1.706   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       1.540  -0.166   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       1.533  -3.231   0.000  0.00  0.00           O+0
HETATM   33  P   UNK     0       4.613  -1.699   0.000  0.00  0.00           P+0
HETATM   34  O   UNK     0       6.153  -1.706   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       4.613  -0.166   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       4.613  -3.231   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       7.293  -0.679   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.750  -1.163   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       9.981  -0.272   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       9.218  -2.627   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      11.234  -1.163   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      10.759  -2.627   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       8.312  -3.865   0.000  0.00  0.00           O+0
HETATM   44  N   UNK     0      12.533   1.412   0.000  0.00  0.00           N+0
HETATM   45  O   UNK     0      11.664  -3.865   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      11.060   1.880   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      13.439   2.650   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      11.060   3.428   0.000  0.00  0.00           C+0
HETATM   49  N   UNK     0       9.717   1.095   0.000  0.00  0.00           N+0
HETATM   50  N   UNK     0      12.540   3.903   0.000  0.00  0.00           N+0
HETATM   51  C   UNK     0       9.717   4.198   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       8.388   1.880   0.000  0.00  0.00           C+0
HETATM   53  N   UNK     0       8.388   3.428   0.000  0.00  0.00           N+0
HETATM   54  O   UNK     0       9.717   5.730   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       7.059   1.117   0.000  0.00  0.00           O+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6                                                  
CONECT    3    1    7    8                                                  
CONECT    4    1    9                                                       
CONECT    5    2   10    9                                                  
CONECT    6    2   11                                                       
CONECT    7    3   12                                                       
CONECT    8    3   13   14                                                  
CONECT    9    4    5                                                       
CONECT   10    5   15   16                                                  
CONECT   11    6   17   15                                                  
CONECT   12    7   18   13                                                  
CONECT   13    8   19   12                                                  
CONECT   14    8                                                            
CONECT   15   10   11                                                       
CONECT   16   10                                                            
CONECT   17   11                                                            
CONECT   18   12   20                                                       
CONECT   19   13                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   23   24                                             
CONECT   22   21   25                                                       
CONECT   23   21                                                            
CONECT   24   21                                                            
CONECT   25   22   26   27   28                                             
CONECT   26   25   29                                                       
CONECT   27   25                                                            
CONECT   28   25                                                            
CONECT   29   26   30   31   32                                             
CONECT   30   29   33                                                       
CONECT   31   29                                                            
CONECT   32   29                                                            
CONECT   33   30   34   35   36                                             
CONECT   34   33   37                                                       
CONECT   35   33                                                            
CONECT   36   33                                                            
CONECT   37   34   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38   41                                                       
CONECT   40   38   42   43                                                  
CONECT   41   39   44   42                                                  
CONECT   42   40   45   41                                                  
CONECT   43   40                                                            
CONECT   44   41   46   47                                                  
CONECT   45   42                                                            
CONECT   46   44   48   49                                                  
CONECT   47   44   50                                                       
CONECT   48   46   51   50                                                  
CONECT   49   46   52                                                       
CONECT   50   47   48                                                       
CONECT   51   48   53   54                                                  
CONECT   52   49   55   53                                                  
CONECT   53   51   52                                                       
CONECT   54   51                                                            
CONECT   55   52                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  120    0
END

COMPND    HMDB0003834
HETATM    1  O1  UNL     1      12.759   2.287   0.389  1.00  0.00           O  
HETATM    2  C1  UNL     1      11.596   2.496  -0.095  1.00  0.00           C  
HETATM    3  N1  UNL     1      11.239   3.712  -0.549  1.00  0.00           N  
HETATM    4  C2  UNL     1      10.030   3.979  -1.066  1.00  0.00           C  
HETATM    5  O2  UNL     1       9.732   5.130  -1.481  1.00  0.00           O  
HETATM    6  C3  UNL     1       9.094   2.965  -1.143  1.00  0.00           C  
HETATM    7  N2  UNL     1       7.826   2.859  -1.582  1.00  0.00           N  
HETATM    8  C4  UNL     1       7.418   1.594  -1.398  1.00  0.00           C  
HETATM    9  N3  UNL     1       8.393   0.864  -0.845  1.00  0.00           N  
HETATM   10  C5  UNL     1       8.392  -0.538  -0.474  1.00  0.00           C  
HETATM   11  O3  UNL     1       7.163  -1.066  -0.833  1.00  0.00           O  
HETATM   12  C6  UNL     1       6.734  -1.886   0.173  1.00  0.00           C  
HETATM   13  C7  UNL     1       5.224  -2.024   0.216  1.00  0.00           C  
HETATM   14  O4  UNL     1       4.821  -2.864   1.247  1.00  0.00           O  
HETATM   15  P1  UNL     1       3.137  -2.991   1.262  1.00  0.00           P  
HETATM   16  O5  UNL     1       2.623  -2.393   2.555  1.00  0.00           O  
HETATM   17  O6  UNL     1       2.781  -4.665   1.231  1.00  0.00           O  
HETATM   18  O7  UNL     1       2.523  -2.233  -0.094  1.00  0.00           O  
HETATM   19  P2  UNL     1       0.850  -2.208  -0.137  1.00  0.00           P  
HETATM   20  O8  UNL     1       0.357  -3.612  -0.405  1.00  0.00           O  
HETATM   21  O9  UNL     1       0.260  -1.737   1.366  1.00  0.00           O  
HETATM   22  O10 UNL     1       0.335  -1.168  -1.364  1.00  0.00           O  
HETATM   23  P3  UNL     1      -1.349  -0.948  -1.310  1.00  0.00           P  
HETATM   24  O11 UNL     1      -1.842  -1.587  -0.018  1.00  0.00           O  
HETATM   25  O12 UNL     1      -2.123  -1.735  -2.581  1.00  0.00           O  
HETATM   26  O13 UNL     1      -1.658   0.694  -1.351  1.00  0.00           O  
HETATM   27  P4  UNL     1      -2.913   1.100  -2.402  1.00  0.00           P  
HETATM   28  O14 UNL     1      -2.593   2.357  -3.178  1.00  0.00           O  
HETATM   29  O15 UNL     1      -3.261  -0.114  -3.495  1.00  0.00           O  
HETATM   30  O16 UNL     1      -4.321   1.427  -1.495  1.00  0.00           O  
HETATM   31  C8  UNL     1      -4.334   0.637  -0.357  1.00  0.00           C  
HETATM   32  C9  UNL     1      -5.605   0.966   0.415  1.00  0.00           C  
HETATM   33  O17 UNL     1      -6.737   0.702  -0.352  1.00  0.00           O  
HETATM   34  C10 UNL     1      -7.741   0.587   0.579  1.00  0.00           C  
HETATM   35  N4  UNL     1      -8.981   0.103   0.033  1.00  0.00           N  
HETATM   36  C11 UNL     1      -9.395  -1.172  -0.133  1.00  0.00           C  
HETATM   37  N5  UNL     1     -10.621  -1.162  -0.679  1.00  0.00           N  
HETATM   38  C12 UNL     1     -11.030   0.124  -0.881  1.00  0.00           C  
HETATM   39  C13 UNL     1     -12.171   0.687  -1.398  1.00  0.00           C  
HETATM   40  O18 UNL     1     -13.123  -0.012  -1.812  1.00  0.00           O  
HETATM   41  N6  UNL     1     -12.255   2.024  -1.455  1.00  0.00           N  
HETATM   42  C14 UNL     1     -11.230   2.771  -1.010  1.00  0.00           C  
HETATM   43  O19 UNL     1     -11.316   4.023  -1.067  1.00  0.00           O  
HETATM   44  N7  UNL     1     -10.121   2.216  -0.507  1.00  0.00           N  
HETATM   45  C15 UNL     1      -9.967   0.883  -0.418  1.00  0.00           C  
HETATM   46  C16 UNL     1      -7.140  -0.405   1.573  1.00  0.00           C  
HETATM   47  O20 UNL     1      -7.832  -0.248   2.769  1.00  0.00           O  
HETATM   48  C17 UNL     1      -5.715   0.117   1.663  1.00  0.00           C  
HETATM   49  O21 UNL     1      -5.653   0.923   2.790  1.00  0.00           O  
HETATM   50  C18 UNL     1       7.187  -1.180   1.445  1.00  0.00           C  
HETATM   51  O22 UNL     1       7.295  -2.062   2.503  1.00  0.00           O  
HETATM   52  C19 UNL     1       8.534  -0.646   1.004  1.00  0.00           C  
HETATM   53  O23 UNL     1       9.567  -1.523   1.355  1.00  0.00           O  
HETATM   54  C20 UNL     1       9.442   1.712  -0.683  1.00  0.00           C  
HETATM   55  N8  UNL     1      10.674   1.523  -0.178  1.00  0.00           N  
HETATM   56  H1  UNL     1      11.978   4.468  -0.477  1.00  0.00           H  
HETATM   57  H2  UNL     1       6.438   1.160  -1.644  1.00  0.00           H  
HETATM   58  H3  UNL     1       9.168  -1.078  -1.042  1.00  0.00           H  
HETATM   59  H4  UNL     1       7.169  -2.892   0.183  1.00  0.00           H  
HETATM   60  H5  UNL     1       4.771  -1.015   0.395  1.00  0.00           H  
HETATM   61  H6  UNL     1       4.827  -2.397  -0.744  1.00  0.00           H  
HETATM   62  H7  UNL     1       3.469  -5.195   1.674  1.00  0.00           H  
HETATM   63  H8  UNL     1      -0.025  -2.497   1.934  1.00  0.00           H  
HETATM   64  H9  UNL     1      -1.436  -1.962  -3.270  1.00  0.00           H  
HETATM   65  H10 UNL     1      -4.132  -0.556  -3.315  1.00  0.00           H  
HETATM   66  H11 UNL     1      -4.276  -0.443  -0.592  1.00  0.00           H  
HETATM   67  H12 UNL     1      -3.484   0.882   0.322  1.00  0.00           H  
HETATM   68  H13 UNL     1      -5.631   2.039   0.689  1.00  0.00           H  
HETATM   69  H14 UNL     1      -7.846   1.545   1.127  1.00  0.00           H  
HETATM   70  H15 UNL     1      -8.810  -2.057   0.141  1.00  0.00           H  
HETATM   71  H16 UNL     1     -13.120   2.507  -1.848  1.00  0.00           H  
HETATM   72  H17 UNL     1      -9.309   2.805  -0.154  1.00  0.00           H  
HETATM   73  H18 UNL     1      -7.169  -1.439   1.183  1.00  0.00           H  
HETATM   74  H19 UNL     1      -8.663  -0.774   2.684  1.00  0.00           H  
HETATM   75  H20 UNL     1      -4.967  -0.702   1.677  1.00  0.00           H  
HETATM   76  H21 UNL     1      -5.839   1.874   2.593  1.00  0.00           H  
HETATM   77  H22 UNL     1       6.530  -0.313   1.667  1.00  0.00           H  
HETATM   78  H23 UNL     1       6.600  -1.790   3.171  1.00  0.00           H  
HETATM   79  H24 UNL     1       8.702   0.342   1.477  1.00  0.00           H  
HETATM   80  H25 UNL     1       9.160  -2.379   1.663  1.00  0.00           H  
HETATM   81  H26 UNL     1      10.939   0.580   0.170  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   55
CONECT    3    4   56
CONECT    4    5    5    6
CONECT    6    7   54   54
CONECT    7    8    8
CONECT    8    9   57
CONECT    9   10   54
CONECT   10   11   52   58
CONECT   11   12
CONECT   12   13   50   59
CONECT   13   14   60   61
CONECT   14   15
CONECT   15   16   16   17   18
CONECT   17   62
CONECT   18   19
CONECT   19   20   20   21   22
CONECT   21   63
CONECT   22   23
CONECT   23   24   24   25   26
CONECT   25   64
CONECT   26   27
CONECT   27   28   28   29   30
CONECT   29   65
CONECT   30   31
CONECT   31   32   66   67
CONECT   32   33   48   68
CONECT   33   34
CONECT   34   35   46   69
CONECT   35   36   45
CONECT   36   37   37   70
CONECT   37   38
CONECT   38   39   45   45
CONECT   39   40   40   41
CONECT   41   42   71
CONECT   42   43   43   44
CONECT   44   45   72
CONECT   46   47   48   73
CONECT   47   74
CONECT   48   49   75
CONECT   49   76
CONECT   50   51   52   77
CONECT   51   78
CONECT   52   53   79
CONECT   53   80
CONECT   54   55
CONECT   55   81
END

HMDB0003834
     RDKit          3D
P1,P4-Bis(5'-xanthosyl) tetraphosphate
 81 86  0  0  0  0  0  0  0  0999 V2000
   12.7589    2.2868    0.3891 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5961    2.4963   -0.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2389    3.7116   -0.5491 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0296    3.9791   -1.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7323    5.1304   -1.4808 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0941    2.9646   -1.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8259    2.8588   -1.5824 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4179    1.5942   -1.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3930    0.8637   -0.8447 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3924   -0.5385   -0.4735 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1632   -1.0658   -0.8331 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7337   -1.8864    0.1726 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2241   -2.0242    0.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8205   -2.8636    1.2470 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1366   -2.9911    1.2623 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.6231   -2.3925    2.5550 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7807   -4.6646    1.2307 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5233   -2.2327   -0.0937 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8503   -2.2083   -0.1370 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.3573   -3.6119   -0.4052 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2595   -1.7365    1.3657 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3351   -1.1676   -1.3640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3488   -0.9480   -1.3097 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.8423   -1.5867   -0.0183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1231   -1.7353   -2.5814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6583    0.6938   -1.3506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9131    1.1001   -2.4021 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.5932    2.3569   -3.1783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2613   -0.1137   -3.4951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3208    1.4268   -1.4953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3336    0.6373   -0.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6048    0.9658    0.4149 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7371    0.7020   -0.3517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7407    0.5871    0.5787 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.9808    0.1035    0.0330 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3949   -1.1715   -0.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6208   -1.1620   -0.6792 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0305    0.1237   -0.8811 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1710    0.6875   -1.3980 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1228   -0.0118   -1.8118 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2550    2.0238   -1.4555 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2301    2.7710   -1.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3161    4.0227   -1.0669 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1208    2.2159   -0.5069 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9667    0.8833   -0.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1398   -0.4048    1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8317   -0.2476    2.7687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7146    0.1168    1.6630 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6535    0.9235    2.7898 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1870   -1.1802    1.4453 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2950   -2.0622    2.5032 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5336   -0.6462    1.0044 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5670   -1.5233    1.3554 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4416    1.7119   -0.6825 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6736    1.5233   -0.1780 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9778    4.4680   -0.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4376    1.1597   -1.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1679   -1.0776   -1.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1692   -2.8922    0.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7706   -1.0148    0.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8266   -2.3965   -0.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4690   -5.1946    1.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0250   -2.4968    1.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4361   -1.9624   -3.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1325   -0.5558   -3.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2762   -0.4426   -0.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4843    0.8824    0.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6306    2.0391    0.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8463    1.5452    1.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8104   -2.0573    0.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1204    2.5071   -1.8485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3086    2.8049   -0.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1686   -1.4388    1.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6635   -0.7744    2.6835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9669   -0.7018    1.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8389    1.8744    2.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5304   -0.3130    1.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6004   -1.7899    3.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7025    0.3418    1.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1595   -2.3790    1.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9387    0.5797    0.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 27 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
 44 45  1  0
 34 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 12 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
  9 54  1  0
 54 55  1  0
 55  2  1  0
 54  6  2  0
 52 10  1  0
 48 32  1  0
 45 35  1  0
 45 38  2  0
  3 56  1  0
  8 57  1  0
 10 58  1  6
 12 59  1  6
 13 60  1  0
 13 61  1  0
 17 62  1  0
 21 63  1  0
 25 64  1  0
 29 65  1  0
 31 66  1  0
 31 67  1  0
 32 68  1  1
 34 69  1  1
 36 70  1  0
 41 71  1  0
 44 72  1  0
 46 73  1  6
 47 74  1  0
 48 75  1  1
 49 76  1  0
 50 77  1  1
 51 78  1  0
 52 79  1  1
 53 80  1  0
 55 81  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
XPPPPX	ChEBI
P1,P4-Bis(5'-xanthosyl) tetraphosphoric acid	Generator
P1,P4-Bis(5'-xanthosyl) tetraphosphate	ChEBI
p(1),p(4)-Bis(5'-xanthosyl) tetraphosphoric acid	Generator, HMDB

Chemical Formula

C₂₀H₂₆N₈O₂₃P₄

Average Molecular Weight

870.3553

Monoisotopic Molecular Weight

870.006125226

IUPAC Name

{[(2R,3S,4R,5R)-5-(2,6-dioxo-2,3,6,9-tetrahydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({[({[({[(2R,3S,4R,5R)-5-(2,6-dioxo-2,3,6,9-tetrahydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy})phosphinic acid

Traditional Name

[(2R,3S,4R,5R)-5-(2,6-dioxo-1,3-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy[({[(2R,3S,4R,5R)-5-(2,6-dioxo-1,3-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy(hydroxy)phosphoryl]oxyphosphinic acid

CAS Registry Number

Not Available

SMILES

O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=NC3=C2NC(=O)NC3=O)O[C@H]([C@@H]1O)N1C=NC2=C1NC(=O)NC2=O

InChI Identifier

InChI=1S/C20H26N8O23P4/c29-9-5(47-17(11(9)31)27-3-21-7-13(27)23-19(35)25-15(7)33)1-45-52(37,38)49-54(41,42)51-55(43,44)50-53(39,40)46-2-6-10(30)12(32)18(48-6)28-4-22-8-14(28)24-20(36)26-16(8)34/h3-6,9-12,17-18,29-32H,1-2H2,(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H2,23,25,33,35)(H2,24,26,34,36)/t5-,6-,9-,10-,11-,12-,17-,18-/m1/s1

InChI Key

PNTZPNDMKHCLNV-MHARETSRSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as (5'->5')-dinucleotides. These are dinucleotides where the two bases are connected via a (5'->5')-phosphodiester linkage.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

(5'->5')-dinucleotides

Sub Class

Not Available

Direct Parent

(5'->5')-dinucleotides

Alternative Parents

Substituents

(5'->5')-dinucleotide
Purine ribonucleoside polyphosphate
Purine nucleotide sugar
Purine ribonucleoside monophosphate
Pentose phosphate
Pentose-5-phosphate
Glycosyl compound
N-glycosyl compound
Xanthine
6-oxopurine
Monosaccharide phosphate
Purinone
Imidazopyrimidine
Alkaloid or derivatives
Purine
Monoalkyl phosphate
Pyrimidone
Pyrimidine
Alkyl phosphate
Phosphoric acid ester
Monosaccharide
N-substituted imidazole
Organic phosphoric acid derivative
Tetrahydrofuran
Vinylogous amide
Azole
Imidazole
Heteroaromatic compound
Secondary alcohol
Urea
Lactam
Organoheterocyclic compound
Azacycle
Oxacycle
Organic oxide
Organic nitrogen compound
Organopnictogen compound
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

xanthosine 5'-phosphate (CHEBI:28400 )
purine ribonucleoside 5'-tetraphosphate (CHEBI:28400 )

Ontology

Not Available

Endogenous (HMDB: HMDB0003834)

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	6.15 g/L	ALOGPS
logP	0.46	ALOGPS
logP	-4.1	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	0.59	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	446.77 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	164.13 m³·mol⁻¹	ChemAxon
Polarizability	66.69 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	217.814	30932474
DeepCCS	[M-H]-	215.419	30932474
DeepCCS	[M-2H]-	248.854	30932474
DeepCCS	[M+Na]+	223.727	30932474
AllCCS	[M+H]+	240.9	32859911
AllCCS	[M+H-H2O]+	241.1	32859911
AllCCS	[M+NH4]+	240.6	32859911
AllCCS	[M+Na]+	240.5	32859911
AllCCS	[M-H]-	245.9	32859911
AllCCS	[M+Na-2H]-	248.9	32859911
AllCCS	[M+HCOO]-	252.3	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	3.86 minutes	32390414
Predicted by Siyang on May 30, 2022	12.7562 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	9.72 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	617.8 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	488.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	264.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	26.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	200.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	74.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	379.9 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	373.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	969.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	687.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	223.1 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	835.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	237.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	450.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	1179.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	437.2 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	853.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
P1,P4-Bis(5'-xanthosyl) tetraphosphate	O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=NC3=C2NC(=O)NC3=O)O[C@H]([C@@H]1O)N1C=NC2=C1NC(=O)NC2=O	6621.1	Standard polar	33892256
P1,P4-Bis(5'-xanthosyl) tetraphosphate	O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=NC3=C2NC(=O)NC3=O)O[C@H]([C@@H]1O)N1C=NC2=C1NC(=O)NC2=O	3733.0	Standard non polar	33892256
P1,P4-Bis(5'-xanthosyl) tetraphosphate	O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=NC3=C2NC(=O)NC3=O)O[C@H]([C@@H]1O)N1C=NC2=C1NC(=O)NC2=O	7521.4	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - P1,P4-Bis(5'-xanthosyl) tetraphosphate 10V, Positive-QTOF	splash10-0udi-0910000030-d52a004351d0530c64af	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - P1,P4-Bis(5'-xanthosyl) tetraphosphate 20V, Positive-QTOF	splash10-0udi-0900000000-79901f61f2d5edad641a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - P1,P4-Bis(5'-xanthosyl) tetraphosphate 40V, Positive-QTOF	splash10-0udi-0900000000-4f8f39c1d5eeb9d63890	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - P1,P4-Bis(5'-xanthosyl) tetraphosphate 10V, Negative-QTOF	splash10-0uxr-0400000090-7c67a90b7501b87e0c43	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - P1,P4-Bis(5'-xanthosyl) tetraphosphate 20V, Negative-QTOF	splash10-0udl-7900020010-3e3839e585a01c58aa76	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - P1,P4-Bis(5'-xanthosyl) tetraphosphate 40V, Negative-QTOF	splash10-0udi-3915110000-66ed29087f6d3514eaec	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - P1,P4-Bis(5'-xanthosyl) tetraphosphate 10V, Positive-QTOF	splash10-0udi-0900000010-7c179368b74e956c7259	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - P1,P4-Bis(5'-xanthosyl) tetraphosphate 20V, Positive-QTOF	splash10-0uk9-0900000050-bc3f321e19a2ef93b2a7	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - P1,P4-Bis(5'-xanthosyl) tetraphosphate 40V, Positive-QTOF	splash10-0udi-0900000000-1cd9c668347257d2aeaa	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - P1,P4-Bis(5'-xanthosyl) tetraphosphate 10V, Negative-QTOF	splash10-014i-0000000190-f6777eff45f00300667a	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - P1,P4-Bis(5'-xanthosyl) tetraphosphate 20V, Negative-QTOF	splash10-0uyi-1602181890-ab6af90ff99dc2b59f26	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - P1,P4-Bis(5'-xanthosyl) tetraphosphate 40V, Negative-QTOF	splash10-0f6x-1522791110-932397bd809683f3ee6c	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB023233

KNApSAcK ID

Not Available

Chemspider ID

389293

KEGG Compound ID

C04392

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

440322

PDB ID

Not Available

ChEBI ID

28400

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Enzymes

Enzyme Details

1. Bis(5'-nucleosyl)-tetraphosphatase [asymmetrical]

General function:: Involved in hydrolase activity
Specific function:: Asymmetrically hydrolyzes Ap4A to yield AMP and ATP. Plays a major role in maintaining homeostasis.
Gene Name:: NUDT2
Uniprot ID:: P50583
Molecular weight:: 16829.09

Reactions

P1,P4-Bis(5'-xanthosyl) tetraphosphate + Water → Xanthosine 5-triphosphate + Xanthylic acid	details

Showing metabocard for P1,P4-Bis(5'-xanthosyl) tetraphosphate (HMDB0003834)

MOL for HMDB0003834 (P1,P4-Bis(5'-xanthosyl) tetraphosphate)

3D MOL for HMDB0003834 (P1,P4-Bis(5'-xanthosyl) tetraphosphate)

3D SDF for HMDB0003834 (P1,P4-Bis(5'-xanthosyl) tetraphosphate)

3D-SDF for HMDB0003834 (P1,P4-Bis(5'-xanthosyl) tetraphosphate)

PDB for HMDB0003834 (P1,P4-Bis(5'-xanthosyl) tetraphosphate)

3D PDB for HMDB0003834 (P1,P4-Bis(5'-xanthosyl) tetraphosphate)

SMILES for HMDB0003834 (P1,P4-Bis(5'-xanthosyl) tetraphosphate)

INCHI for HMDB0003834 (P1,P4-Bis(5'-xanthosyl) tetraphosphate)

Structure for HMDB0003834 (P1,P4-Bis(5'-xanthosyl) tetraphosphate)

3D Structure for HMDB0003834 (P1,P4-Bis(5'-xanthosyl) tetraphosphate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra

NMR Spectra

Enzymes

Reactions