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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:58:51 UTC

Update Date

2021-09-26 23:03:42 UTC

HMDB ID

HMDB0251611

Secondary Accession Numbers

None

Metabolite Identification

Common Name

[(2R)-3-[[(2R,3S,4S,5R)-5-(4-Amino-2-oxopyrimidin-1-yl)-4-cyano-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate

Description

[(2R)-3-[[(2R,3S,4S,5R)-5-(4-Amino-2-oxopyrimidin-1-yl)-4-cyano-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate belongs to the class of organic compounds known as pyrimidine 2'-deoxyribonucleoside monophosphates. These are pyrimidine nucleotides with a monophosphate group linked to the ribose moiety lacking a hydroxyl group at position 2. Based on a literature review very few articles have been published on [(2R)-3-[[(2R,3S,4S,5R)-5-(4-Amino-2-oxopyrimidin-1-yl)-4-cyano-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate. This compound has been identified in human blood as reported by (PMID: 31557052 ). [(2r)-3-[[(2r,3s,4s,5r)-5-(4-amino-2-oxopyrimidin-1-yl)-4-cyano-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically [(2R)-3-[[(2R,3S,4S,5R)-5-(4-Amino-2-oxopyrimidin-1-yl)-4-cyano-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

  Mrv1652309112110592D          

 61 62  0  0  0  0            999 V2000
   11.3709    0.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0854    1.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7999    0.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5144    1.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2288    0.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9433    1.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6578    0.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3722    1.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0867    0.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8012    1.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5157    0.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2301    1.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9446    0.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6591    1.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3735    0.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0880    1.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0880    2.1125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8025    0.8750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5170    1.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2314    0.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2314    0.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9459   -0.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.9459   -1.1875    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   25.7709   -1.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1209   -1.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.9459   -2.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2314   -2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2314   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8989   -3.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6439   -4.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8189   -4.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5640   -3.7349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3340   -5.1869    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.6696   -5.9406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1846   -6.6080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3642   -6.5218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0286   -5.7681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.5135   -5.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1780   -4.3470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8792   -7.1893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.1288   -5.1869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6138   -5.8544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.6835   -3.4799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.9459    1.2875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.6604    0.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6604    0.0500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.3748    1.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0893    0.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8038    1.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5183    0.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2327    1.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9472    0.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6617    1.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3761    0.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0906    1.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8051    0.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5195    1.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2340    0.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.9485    1.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.6630    0.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.3774    1.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 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
 26 27  1  0  0  0  0
 27 28  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
 31 32  1  0  0  0  0
 28 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 33 38  1  0  0  0  0
 38 39  2  0  0  0  0
 36 40  1  0  0  0  0
 30 41  1  0  0  0  0
 41 42  3  0  0  0  0
 29 43  1  0  0  0  0
 20 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
M  END

HMDB0251611
     RDKit          3D
[(2R)-3-[[(2R,3S,4S,5R)-5-(4-Amino-2-oxopyrimidin-1-yl)-4-cyano-3-hydroxyoxol...
140141  0  0  0  0  0  0  0  0999 V2000
    3.3622   -4.7552    0.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5356   -3.5889   -0.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7529   -2.4104    0.7109 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3380   -2.7613    2.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5405   -1.5922    3.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1092   -1.9912    4.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3178   -0.8107    5.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9131   -0.9861    6.7727 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5246   -0.9691    7.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5407   -1.7301    6.5649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0695   -1.1808    5.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0781   -2.1593    4.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6428   -1.6193    3.3697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5952   -2.5857    2.7529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2441   -2.1916    1.4899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3073   -1.9110    0.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0655   -1.8301    0.5295 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8113   -1.7211   -0.9198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8975   -1.4420   -1.9488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5292   -1.3812   -3.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4764   -1.0798   -4.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4473   -2.0185   -4.2076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2306   -1.7948   -5.3114 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.6166   -0.9976   -6.5278 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1891   -3.3508   -5.9075 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1683   -1.0740   -4.6439 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0974   -2.0652   -4.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4123   -1.6715   -3.9224 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4156   -1.0974   -2.6688 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8035   -0.8401   -2.5435 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1853   -0.2684   -1.3065 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6481    0.8475   -0.7862 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0849    1.3368    0.4217 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0821    0.6934    1.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5423    1.2068    2.3902 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6054   -0.4122    0.5946 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1560   -0.8649   -0.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7337   -1.9331   -0.9949 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0005    0.0588   -3.7431 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4053    0.1351   -4.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5168    0.2115   -4.4128 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1885   -0.6958   -4.7889 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3562    0.1523   -5.5049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5777   -0.4263   -3.4195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8498   -0.8380   -3.7730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9725   -2.0882   -3.9803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9751    0.0820   -3.8963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6758    0.2913   -2.5663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8348    0.9854   -1.5347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6171    2.3983   -2.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7697    3.2358   -1.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3337    2.7349   -1.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6100    3.6157   -0.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1530    3.2492    0.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4402    3.4732   -1.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0114    3.1004   -1.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9732    3.3433   -2.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7657    2.7758   -3.4780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3695    3.2951   -4.2800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4211    2.6117   -5.6612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5887    3.1604   -6.4531 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4996   -5.5112   -0.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8102   -5.2111    1.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340   -4.4201    0.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4622   -3.8164   -0.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8687   -3.3639   -1.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1221   -1.5824    0.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8303   -2.1202    0.7176 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9026   -3.6405    2.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2644   -3.0454    2.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9332   -0.7229    2.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6056   -1.3561    3.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1816   -2.5123    4.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9350   -2.7409    4.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8245    0.1017    4.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4139   -0.5379    5.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3997   -1.9722    7.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5257   -0.2490    7.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5335   -1.2721    8.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1990    0.1341    7.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4355   -1.8129    7.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2122   -2.7917    6.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7221   -0.2656    5.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3529   -0.8284    4.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9203   -2.2762    5.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5721   -3.1136    4.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1595   -0.6502    3.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7815   -1.4460    2.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3670   -2.9411    3.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0003   -3.5330    2.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9770   -2.9742    1.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

  Mrv1652309112110592D          

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M  END
> <DATABASE_ID>
HMDB0251611

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC1OC(C(C#N)C1O)N1C=CC(N)=NC1=O)OC(=O)CCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C45H79N4O11P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-41(50)56-34-37(59-42(51)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)35-57-61(54,55)58-36-39-43(52)38(33-46)44(60-39)49-32-31-40(47)48-45(49)53/h31-32,37-39,43-44,52H,3-30,34-36H2,1-2H3,(H,54,55)(H2,47,48,53)

> <INCHI_KEY>
KSAUEGZXFGTPEO-UHFFFAOYSA-N

> <FORMULA>
C45H79N4O11P

> <MOLECULAR_WEIGHT>
883.118

> <EXACT_MASS>
882.548296378

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
140

> <JCHEM_AVERAGE_POLARIZABILITY>
103.71668711765166

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-4-cyano-3-hydroxyoxolan-2-yl]methoxy}[2,3-bis(hexadecanoyloxy)propoxy]phosphinic acid

> <ALOGPS_LOGP>
7.43

> <JCHEM_LOGP>
10.334145244666665

> <ALOGPS_LOGS>
-5.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.135609654322899

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8937440600330544

> <JCHEM_PKA_STRONGEST_BASIC>
-0.31034288409196564

> <JCHEM_POLAR_SURFACE_AREA>
220.29999999999998

> <JCHEM_REFRACTIVITY>
233.19530000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.19e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[5-(4-amino-2-oxopyrimidin-1-yl)-4-cyano-3-hydroxyoxolan-2-yl]methoxy(2,3-bis(hexadecanoyloxy)propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251611
     RDKit          3D
[(2R)-3-[[(2R,3S,4S,5R)-5-(4-Amino-2-oxopyrimidin-1-yl)-4-cyano-3-hydroxyoxol...
140141  0  0  0  0  0  0  0  0999 V2000
    3.3622   -4.7552    0.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5356   -3.5889   -0.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7529   -2.4104    0.7109 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3380   -2.7613    2.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      21.226   1.633   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      22.559   2.403   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      23.893   1.633   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      25.227   2.403   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      26.560   1.633   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      27.894   2.403   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      29.228   1.633   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      30.562   2.403   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      31.895   1.633   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      33.229   2.403   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      34.563   1.633   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      35.896   2.403   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      37.230   1.633   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      38.564   2.403   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      39.897   1.633   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      41.231   2.403   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      41.231   3.943   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      42.565   1.633   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      43.898   2.403   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      45.232   1.633   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      45.232   0.093   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      46.566  -0.677   0.000  0.00  0.00           O+0
HETATM   23  P   UNK     0      46.566  -2.217   0.000  0.00  0.00           P+0
HETATM   24  O   UNK     0      48.106  -2.217   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      45.026  -2.217   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      46.566  -3.757   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      45.232  -4.527   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      45.232  -6.067   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      46.478  -6.972   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      46.002  -8.436   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      44.462  -8.436   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      43.986  -6.972   0.000  0.00  0.00           O+0
HETATM   33  N   UNK     0      43.557  -9.682   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0      44.183 -11.089   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      43.278 -12.335   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      41.746 -12.174   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0      41.120 -10.767   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0      42.025  -9.521   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      41.399  -8.114   0.000  0.00  0.00           O+0
HETATM   40  N   UNK     0      40.841 -13.420   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0      46.907  -9.682   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0      47.812 -10.928   0.000  0.00  0.00           N+0
HETATM   43  O   UNK     0      47.943  -6.496   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      46.566   2.403   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      47.899   1.633   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      47.899   0.093   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      49.233   2.403   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      50.567   1.633   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      51.900   2.403   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      53.234   1.633   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      54.568   2.403   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      55.901   1.633   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      57.235   2.403   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      58.569   1.633   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      59.902   2.403   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      61.236   1.633   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      62.570   2.403   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      63.904   1.633   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      65.237   2.403   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      66.571   1.633   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      67.905   2.403   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   44                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25   26                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   23   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   32                                                  
CONECT   29   28   30   43                                                  
CONECT   30   29   31   41                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31   28                                                       
CONECT   33   31   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   40                                                  
CONECT   37   36   38                                                       
CONECT   38   37   33   39                                                  
CONECT   39   38                                                            
CONECT   40   36                                                            
CONECT   41   30   42                                                       
CONECT   42   41                                                            
CONECT   43   29                                                            
CONECT   44   20   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60                                                            
MASTER        0    0    0    0    0    0    0    0   61    0  124    0
END

COMPND    HMDB0251611
HETATM    1  C1  UNL     1       3.362  -4.755   0.276  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.536  -3.589  -0.220  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.753  -2.410   0.711  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.338  -2.761   2.103  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.540  -1.592   3.051  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.109  -1.991   4.465  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.318  -0.811   5.372  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.913  -0.986   6.773  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.525  -0.969   7.216  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.541  -1.730   6.565  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.070  -1.181   5.263  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.078  -2.159   4.682  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.643  -1.619   3.370  1.00  0.00           C  
HETATM   14  C14 UNL     1      -3.595  -2.586   2.753  1.00  0.00           C  
HETATM   15  C15 UNL     1      -4.244  -2.192   1.490  1.00  0.00           C  
HETATM   16  C16 UNL     1      -3.307  -1.911   0.384  1.00  0.00           C  
HETATM   17  O1  UNL     1      -2.066  -1.830   0.530  1.00  0.00           O  
HETATM   18  O2  UNL     1      -3.811  -1.721  -0.920  1.00  0.00           O  
HETATM   19  C17 UNL     1      -2.898  -1.442  -1.949  1.00  0.00           C  
HETATM   20  C18 UNL     1      -3.529  -1.381  -3.299  1.00  0.00           C  
HETATM   21  C19 UNL     1      -2.476  -1.080  -4.331  1.00  0.00           C  
HETATM   22  O3  UNL     1      -1.447  -2.019  -4.208  1.00  0.00           O  
HETATM   23  P1  UNL     1      -0.231  -1.795  -5.311  1.00  0.00           P  
HETATM   24  O4  UNL     1      -0.617  -0.998  -6.528  1.00  0.00           O  
HETATM   25  O5  UNL     1       0.189  -3.351  -5.908  1.00  0.00           O  
HETATM   26  O6  UNL     1       1.168  -1.074  -4.644  1.00  0.00           O  
HETATM   27  C20 UNL     1       2.097  -2.065  -4.474  1.00  0.00           C  
HETATM   28  C21 UNL     1       3.412  -1.671  -3.922  1.00  0.00           C  
HETATM   29  O7  UNL     1       3.416  -1.097  -2.669  1.00  0.00           O  
HETATM   30  C22 UNL     1       4.804  -0.840  -2.544  1.00  0.00           C  
HETATM   31  N1  UNL     1       5.185  -0.268  -1.306  1.00  0.00           N  
HETATM   32  C23 UNL     1       4.648   0.847  -0.786  1.00  0.00           C  
HETATM   33  C24 UNL     1       5.085   1.337   0.422  1.00  0.00           C  
HETATM   34  C25 UNL     1       6.082   0.693   1.123  1.00  0.00           C  
HETATM   35  N2  UNL     1       6.542   1.207   2.390  1.00  0.00           N  
HETATM   36  N3  UNL     1       6.605  -0.412   0.595  1.00  0.00           N  
HETATM   37  C26 UNL     1       6.156  -0.865  -0.589  1.00  0.00           C  
HETATM   38  O8  UNL     1       6.734  -1.933  -0.995  1.00  0.00           O  
HETATM   39  C27 UNL     1       5.000   0.059  -3.743  1.00  0.00           C  
HETATM   40  C28 UNL     1       6.405   0.135  -4.124  1.00  0.00           C  
HETATM   41  N4  UNL     1       7.517   0.212  -4.413  1.00  0.00           N  
HETATM   42  C29 UNL     1       4.189  -0.696  -4.789  1.00  0.00           C  
HETATM   43  O9  UNL     1       3.356   0.152  -5.505  1.00  0.00           O  
HETATM   44  O10 UNL     1      -4.578  -0.426  -3.419  1.00  0.00           O  
HETATM   45  C30 UNL     1      -5.850  -0.838  -3.773  1.00  0.00           C  
HETATM   46  O11 UNL     1      -5.972  -2.088  -3.980  1.00  0.00           O  
HETATM   47  C31 UNL     1      -6.975   0.082  -3.896  1.00  0.00           C  
HETATM   48  C32 UNL     1      -7.676   0.291  -2.566  1.00  0.00           C  
HETATM   49  C33 UNL     1      -6.835   0.985  -1.535  1.00  0.00           C  
HETATM   50  C34 UNL     1      -6.617   2.398  -2.011  1.00  0.00           C  
HETATM   51  C35 UNL     1      -5.770   3.236  -1.102  1.00  0.00           C  
HETATM   52  C36 UNL     1      -4.334   2.735  -1.014  1.00  0.00           C  
HETATM   53  C37 UNL     1      -3.610   3.616  -0.049  1.00  0.00           C  
HETATM   54  C38 UNL     1      -2.153   3.249   0.061  1.00  0.00           C  
HETATM   55  C39 UNL     1      -1.440   3.473  -1.287  1.00  0.00           C  
HETATM   56  C40 UNL     1      -0.011   3.100  -1.081  1.00  0.00           C  
HETATM   57  C41 UNL     1       0.973   3.343  -2.136  1.00  0.00           C  
HETATM   58  C42 UNL     1       0.766   2.776  -3.478  1.00  0.00           C  
HETATM   59  C43 UNL     1      -0.370   3.295  -4.280  1.00  0.00           C  
HETATM   60  C44 UNL     1      -0.421   2.612  -5.661  1.00  0.00           C  
HETATM   61  C45 UNL     1      -1.589   3.160  -6.453  1.00  0.00           C  
HETATM   62  H1  UNL     1       3.500  -5.511  -0.517  1.00  0.00           H  
HETATM   63  H2  UNL     1       2.810  -5.211   1.133  1.00  0.00           H  
HETATM   64  H3  UNL     1       4.334  -4.420   0.681  1.00  0.00           H  
HETATM   65  H4  UNL     1       1.462  -3.816  -0.272  1.00  0.00           H  
HETATM   66  H5  UNL     1       2.869  -3.364  -1.252  1.00  0.00           H  
HETATM   67  H6  UNL     1       2.122  -1.582   0.339  1.00  0.00           H  
HETATM   68  H7  UNL     1       3.830  -2.120   0.718  1.00  0.00           H  
HETATM   69  H8  UNL     1       2.903  -3.641   2.423  1.00  0.00           H  
HETATM   70  H9  UNL     1       1.264  -3.045   2.159  1.00  0.00           H  
HETATM   71  H10 UNL     1       1.933  -0.723   2.751  1.00  0.00           H  
HETATM   72  H11 UNL     1       3.606  -1.356   3.071  1.00  0.00           H  
HETATM   73  H12 UNL     1       1.182  -2.512   4.519  1.00  0.00           H  
HETATM   74  H13 UNL     1       2.935  -2.741   4.822  1.00  0.00           H  
HETATM   75  H14 UNL     1       1.825   0.102   4.895  1.00  0.00           H  
HETATM   76  H15 UNL     1       3.414  -0.538   5.285  1.00  0.00           H  
HETATM   77  H16 UNL     1       2.400  -1.972   7.171  1.00  0.00           H  
HETATM   78  H17 UNL     1       2.526  -0.249   7.434  1.00  0.00           H  
HETATM   79  H18 UNL     1       0.534  -1.272   8.345  1.00  0.00           H  
HETATM   80  H19 UNL     1       0.199   0.134   7.298  1.00  0.00           H  
HETATM   81  H20 UNL     1      -1.436  -1.813   7.258  1.00  0.00           H  
HETATM   82  H21 UNL     1      -0.212  -2.792   6.394  1.00  0.00           H  
HETATM   83  H22 UNL     1      -1.722  -0.266   5.576  1.00  0.00           H  
HETATM   84  H23 UNL     1      -0.353  -0.828   4.538  1.00  0.00           H  
HETATM   85  H24 UNL     1      -2.920  -2.276   5.411  1.00  0.00           H  
HETATM   86  H25 UNL     1      -1.572  -3.114   4.519  1.00  0.00           H  
HETATM   87  H26 UNL     1      -3.159  -0.650   3.589  1.00  0.00           H  
HETATM   88  H27 UNL     1      -1.782  -1.446   2.720  1.00  0.00           H  
HETATM   89  H28 UNL     1      -4.367  -2.941   3.502  1.00  0.00           H  
HETATM   90  H29 UNL     1      -3.000  -3.533   2.551  1.00  0.00           H  
HETATM   91  H30 UNL     1      -4.977  -2.974   1.155  1.00  0.00           H  
HETATM   92  H31 UNL     1      -4.830  -1.243   1.709  1.00  0.00           H  
HETATM   93  H32 UNL     1      -2.159  -2.279  -1.979  1.00  0.00           H  
HETATM   94  H33 UNL     1      -2.336  -0.494  -1.795  1.00  0.00           H  
HETATM   95  H34 UNL     1      -3.915  -2.412  -3.553  1.00  0.00           H  
HETATM   96  H35 UNL     1      -2.894  -1.062  -5.356  1.00  0.00           H  
HETATM   97  H36 UNL     1      -2.007  -0.075  -4.183  1.00  0.00           H  
HETATM   98  H37 UNL     1       0.553  -3.312  -6.813  1.00  0.00           H  
HETATM   99  H38 UNL     1       2.292  -2.490  -5.505  1.00  0.00           H  
HETATM  100  H39 UNL     1       1.648  -2.844  -3.818  1.00  0.00           H  
HETATM  101  H40 UNL     1       4.051  -2.595  -3.839  1.00  0.00           H  
HETATM  102  H41 UNL     1       5.312  -1.784  -2.757  1.00  0.00           H  
HETATM  103  H42 UNL     1       3.863   1.364  -1.329  1.00  0.00           H  
HETATM  104  H43 UNL     1       4.625   2.254   0.821  1.00  0.00           H  
HETATM  105  H44 UNL     1       7.474   0.939   2.717  1.00  0.00           H  
HETATM  106  H45 UNL     1       5.928   1.822   2.927  1.00  0.00           H  
HETATM  107  H46 UNL     1       4.510   1.038  -3.635  1.00  0.00           H  
HETATM  108  H47 UNL     1       4.882  -1.235  -5.436  1.00  0.00           H  
HETATM  109  H48 UNL     1       3.442   1.078  -5.170  1.00  0.00           H  
HETATM  110  H49 UNL     1      -7.741  -0.383  -4.560  1.00  0.00           H  
HETATM  111  H50 UNL     1      -6.719   1.045  -4.324  1.00  0.00           H  
HETATM  112  H51 UNL     1      -8.128  -0.656  -2.207  1.00  0.00           H  
HETATM  113  H52 UNL     1      -8.547   0.961  -2.774  1.00  0.00           H  
HETATM  114  H53 UNL     1      -5.902   0.464  -1.297  1.00  0.00           H  
HETATM  115  H54 UNL     1      -7.432   0.995  -0.600  1.00  0.00           H  
HETATM  116  H55 UNL     1      -6.242   2.468  -3.032  1.00  0.00           H  
HETATM  117  H56 UNL     1      -7.630   2.893  -2.029  1.00  0.00           H  
HETATM  118  H57 UNL     1      -6.207   3.401  -0.110  1.00  0.00           H  
HETATM  119  H58 UNL     1      -5.711   4.248  -1.581  1.00  0.00           H  
HETATM  120  H59 UNL     1      -4.244   1.693  -0.708  1.00  0.00           H  
HETATM  121  H60 UNL     1      -3.850   2.838  -2.028  1.00  0.00           H  
HETATM  122  H61 UNL     1      -3.718   4.703  -0.336  1.00  0.00           H  
HETATM  123  H62 UNL     1      -4.057   3.564   0.985  1.00  0.00           H  
HETATM  124  H63 UNL     1      -1.640   3.782   0.882  1.00  0.00           H  
HETATM  125  H64 UNL     1      -2.078   2.159   0.255  1.00  0.00           H  
HETATM  126  H65 UNL     1      -1.957   2.691  -1.934  1.00  0.00           H  
HETATM  127  H66 UNL     1      -1.630   4.488  -1.598  1.00  0.00           H  
HETATM  128  H67 UNL     1       0.309   3.624  -0.127  1.00  0.00           H  
HETATM  129  H68 UNL     1      -0.024   1.990  -0.781  1.00  0.00           H  
HETATM  130  H69 UNL     1       1.988   2.924  -1.768  1.00  0.00           H  
HETATM  131  H70 UNL     1       1.186   4.468  -2.203  1.00  0.00           H  
HETATM  132  H71 UNL     1       0.615   1.654  -3.355  1.00  0.00           H  
HETATM  133  H72 UNL     1       1.696   2.881  -4.118  1.00  0.00           H  
HETATM  134  H73 UNL     1      -1.352   3.142  -3.865  1.00  0.00           H  
HETATM  135  H74 UNL     1      -0.281   4.413  -4.452  1.00  0.00           H  
HETATM  136  H75 UNL     1      -0.510   1.526  -5.526  1.00  0.00           H  
HETATM  137  H76 UNL     1       0.516   2.891  -6.173  1.00  0.00           H  
HETATM  138  H77 UNL     1      -2.357   2.399  -6.595  1.00  0.00           H  
HETATM  139  H78 UNL     1      -1.972   4.059  -5.902  1.00  0.00           H  
HETATM  140  H79 UNL     1      -1.294   3.543  -7.453  1.00  0.00           H  
CONECT    1    2   62   63   64
CONECT    2    3   65   66
CONECT    3    4   67   68
CONECT    4    5   69   70
CONECT    5    6   71   72
CONECT    6    7   73   74
CONECT    7    8   75   76
CONECT    8    9   77   78
CONECT    9   10   79   80
CONECT   10   11   81   82
CONECT   11   12   83   84
CONECT   12   13   85   86
CONECT   13   14   87   88
CONECT   14   15   89   90
CONECT   15   16   91   92
CONECT   16   17   17   18
CONECT   18   19
CONECT   19   20   93   94
CONECT   20   21   44   95
CONECT   21   22   96   97
CONECT   22   23
CONECT   23   24   24   25   26
CONECT   25   98
CONECT   26   27
CONECT   27   28   99  100
CONECT   28   29   42  101
CONECT   29   30
CONECT   30   31   39  102
CONECT   31   32   37
CONECT   32   33   33  103
CONECT   33   34  104
CONECT   34   35   36   36
CONECT   35  105  106
CONECT   36   37
CONECT   37   38   38
CONECT   39   40   42  107
CONECT   40   41   41   41
CONECT   42   43  108
CONECT   43  109
CONECT   44   45
CONECT   45   46   46   47
CONECT   47   48  110  111
CONECT   48   49  112  113
CONECT   49   50  114  115
CONECT   50   51  116  117
CONECT   51   52  118  119
CONECT   52   53  120  121
CONECT   53   54  122  123
CONECT   54   55  124  125
CONECT   55   56  126  127
CONECT   56   57  128  129
CONECT   57   58  130  131
CONECT   58   59  132  133
CONECT   59   60  134  135
CONECT   60   61  136  137
CONECT   61  138  139  140
END

HMDB0251611
     RDKit          3D
[(2R)-3-[[(2R,3S,4S,5R)-5-(4-Amino-2-oxopyrimidin-1-yl)-4-cyano-3-hydroxyoxol...
140141  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
[(2R)-3-[[(2R,3S,4S,5R)-5-(4-Amino-2-oxopyrimidin-1-yl)-4-cyano-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoic acid	Generator

Chemical Formula

C₄₅H₇₉N₄O₁₁P

Average Molecular Weight

883.118

Monoisotopic Molecular Weight

882.548296378

IUPAC Name

{[5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-4-cyano-3-hydroxyoxolan-2-yl]methoxy}[2,3-bis(hexadecanoyloxy)propoxy]phosphinic acid

Traditional Name

[5-(4-amino-2-oxopyrimidin-1-yl)-4-cyano-3-hydroxyoxolan-2-yl]methoxy(2,3-bis(hexadecanoyloxy)propoxy)phosphinic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC1OC(C(C#N)C1O)N1C=CC(N)=NC1=O)OC(=O)CCCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C45H79N4O11P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-41(50)56-34-37(59-42(51)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)35-57-61(54,55)58-36-39-43(52)38(33-46)44(60-39)49-32-31-40(47)48-45(49)53/h31-32,37-39,43-44,52H,3-30,34-36H2,1-2H3,(H,54,55)(H2,47,48,53)

InChI Key

KSAUEGZXFGTPEO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrimidine 2'-deoxyribonucleoside monophosphates. These are pyrimidine nucleotides with a monophosphate group linked to the ribose moiety lacking a hydroxyl group at position 2.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Pyrimidine nucleotides

Sub Class

Pyrimidine deoxyribonucleotides

Direct Parent

Pyrimidine 2'-deoxyribonucleoside monophosphates

Alternative Parents

Substituents

Pyrimidine 2'-deoxyribonucleoside monophosphate
Glycerophospholipid
Fatty acid ester
Hydroxypyrimidine
Dialkyl phosphate
Dicarboxylic acid or derivatives
Hydropyrimidine
Organic phosphoric acid derivative
Phosphoric acid ester
Fatty acyl
Alkyl phosphate
Pyrimidine
Heteroaromatic compound
Oxolane
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Carbonitrile
Nitrile
Oxacycle
Azacycle
Organoheterocyclic compound
Carbonyl group
Organic oxide
Cyanide
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Alcohol
Organic nitrogen compound
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

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
logP	7.43	ALOGPS
logP	10.33	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	1.89	ChemAxon
pKa (Strongest Basic)	-0.31	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	220.3 Å²	ChemAxon
Rotatable Bond Count	40	ChemAxon
Refractivity	233.2 m³·mol⁻¹	ChemAxon
Polarizability	103.72 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	293.128	30932474
DeepCCS	[M-H]-	291.303	30932474
DeepCCS	[M-2H]-	324.546	30932474
DeepCCS	[M+Na]+	298.734	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
[(2R)-3-[[(2R,3S,4S,5R)-5-(4-Amino-2-oxopyrimidin-1-yl)-4-cyano-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate	CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC1OC(C(C#N)C1O)N1C=CC(N)=NC1=O)OC(=O)CCCCCCCCCCCCCCC	5195.7	Standard polar	33892256
[(2R)-3-[[(2R,3S,4S,5R)-5-(4-Amino-2-oxopyrimidin-1-yl)-4-cyano-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate	CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC1OC(C(C#N)C1O)N1C=CC(N)=NC1=O)OC(=O)CCCCCCCCCCCCCCC	5562.7	Standard non polar	33892256
[(2R)-3-[[(2R,3S,4S,5R)-5-(4-Amino-2-oxopyrimidin-1-yl)-4-cyano-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate	CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC1OC(C(C#N)C1O)N1C=CC(N)=NC1=O)OC(=O)CCCCCCCCCCCCCCC	6452.1	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 - [(2R)-3-[[(2R,3S,4S,5R)-5-(4-Amino-2-oxopyrimidin-1-yl)-4-cyano-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate 10V, Positive-QTOF	splash10-03e9-0900020050-bc6fdd1f9ebe49a18d0b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [(2R)-3-[[(2R,3S,4S,5R)-5-(4-Amino-2-oxopyrimidin-1-yl)-4-cyano-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate 20V, Positive-QTOF	splash10-03di-2930021540-34bde17b0fec5f407d20	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [(2R)-3-[[(2R,3S,4S,5R)-5-(4-Amino-2-oxopyrimidin-1-yl)-4-cyano-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate 40V, Positive-QTOF	splash10-03nd-0139112000-c3ce7ada77eb9295d16a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [(2R)-3-[[(2R,3S,4S,5R)-5-(4-Amino-2-oxopyrimidin-1-yl)-4-cyano-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate 10V, Negative-QTOF	splash10-001i-0001006090-0c52dac58404307f652f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [(2R)-3-[[(2R,3S,4S,5R)-5-(4-Amino-2-oxopyrimidin-1-yl)-4-cyano-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate 20V, Negative-QTOF	splash10-01ox-9242101010-8150a0d3cf9f193efa40	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [(2R)-3-[[(2R,3S,4S,5R)-5-(4-Amino-2-oxopyrimidin-1-yl)-4-cyano-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate 40V, Negative-QTOF	splash10-004l-9021000000-dcca7137741dd4eea0ed	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

25056449

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44264669

PDB ID

Not Available

ChEBI ID

Not Available

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for [(2R)-3-[[(2R,3S,4S,5R)-5-(4-Amino-2-oxopyrimidin-1-yl)-4-cyano-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate (HMDB0251611)

MOL for HMDB0251611 ([(2R)-3-[[(2R,3S,4S,5R)-5-(4-Amino-2-oxopyrimidin-1-yl)-4-cyano-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate)

3D MOL for HMDB0251611 ([(2R)-3-[[(2R,3S,4S,5R)-5-(4-Amino-2-oxopyrimidin-1-yl)-4-cyano-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate)

3D SDF for HMDB0251611 ([(2R)-3-[[(2R,3S,4S,5R)-5-(4-Amino-2-oxopyrimidin-1-yl)-4-cyano-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate)

3D-SDF for HMDB0251611 ([(2R)-3-[[(2R,3S,4S,5R)-5-(4-Amino-2-oxopyrimidin-1-yl)-4-cyano-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate)

PDB for HMDB0251611 ([(2R)-3-[[(2R,3S,4S,5R)-5-(4-Amino-2-oxopyrimidin-1-yl)-4-cyano-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate)

3D PDB for HMDB0251611 ([(2R)-3-[[(2R,3S,4S,5R)-5-(4-Amino-2-oxopyrimidin-1-yl)-4-cyano-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate)

SMILES for HMDB0251611 ([(2R)-3-[[(2R,3S,4S,5R)-5-(4-Amino-2-oxopyrimidin-1-yl)-4-cyano-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate)

INCHI for HMDB0251611 ([(2R)-3-[[(2R,3S,4S,5R)-5-(4-Amino-2-oxopyrimidin-1-yl)-4-cyano-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate)

Structure for HMDB0251611 ([(2R)-3-[[(2R,3S,4S,5R)-5-(4-Amino-2-oxopyrimidin-1-yl)-4-cyano-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate)

3D Structure for HMDB0251611 ([(2R)-3-[[(2R,3S,4S,5R)-5-(4-Amino-2-oxopyrimidin-1-yl)-4-cyano-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra