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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-05-17 00:57:45 UTC

Update Date

2022-03-07 03:17:44 UTC

HMDB ID

HMDB0060376

Secondary Accession Numbers

HMDB60376

Metabolite Identification

Common Name

3-Oxo-OPC6-CoA

Description

3-Oxo-OPC6-CoA belongs to the class of organic compounds known as 3-oxo-acyl coas. These are organic compounds containing a 3-oxo acylated coenzyme A derivative. 3-Oxo-OPC6-CoA is a strong basic compound (based on its pKa).

Structure

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


  Mrv0541 05161317572D          

 67 70  0  0  0  0            999 V2000
  -14.1217   -3.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2186   -4.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8686   -4.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2932   -3.8448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0778   -4.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6909   -3.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6173   -1.3682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3318   -0.9557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9028   -0.9557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5194   -2.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7999   -1.0327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.3519   -1.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4726   -1.3682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4726   -2.1932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6160   -0.9557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3305   -1.3682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4739   -0.9557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8542   -8.1597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0436   -5.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3625  -11.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6373  -11.5524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0462   -1.3682    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.1883   -1.3682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1325   -2.1887    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -16.9394   -2.3603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4417   -8.8742    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.1870   -0.9557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7594   -1.3682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7933  -12.2198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4497   -9.7674    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6212   -8.9604    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0436   -3.8432    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4064  -12.7719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9648  -11.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7581   -3.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1641  -10.1799    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0436   -4.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2349  -13.5788    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9015   -1.3682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7581   -2.6057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1910  -12.5169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7495  -11.1579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9728  -12.3061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2504  -11.0003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1883   -2.1932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -17.2750   -3.1139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1870   -0.1307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7594   -2.1932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6960  -10.1029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3292   -3.4307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4726   -3.8432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4337   -9.3258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5448   -8.6904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0907   -7.7119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3772   -7.0327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8061   -7.8577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3292   -7.5557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1542   -6.7307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6792   -8.1597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3292   -5.9057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7772   -9.6278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0691   -8.3473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5042   -6.7307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2622   -8.5188    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0917   -7.4452    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3292   -6.7307    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0449   -0.9557    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
 10  6  1  0  0  0  0
 12 11  1  0  0  0  0
 14 13  1  0  0  0  0
 16 15  1  0  0  0  0
 22  8  1  6  0  0  0
 22 11  1  0  0  0  0
 23  9  1  0  0  0  0
 23 17  1  0  0  0  0
 24 10  1  6  0  0  0
 24 22  1  0  0  0  0
 25 12  1  0  0  0  0
 25 24  1  0  0  0  0
 26 18  1  6  0  0  0
 27 13  1  0  0  0  0
 28 17  1  0  0  0  0
 31 26  1  0  0  0  0
 31 30  1  0  0  0  0
 33 29  2  0  0  0  0
 34 29  1  0  0  0  0
 35 32  1  0  0  0  0
 36 30  1  0  0  0  0
 37  2  1  0  0  0  0
 37  3  1  0  0  0  0
 37 19  1  0  0  0  0
 37 32  1  0  0  0  0
 38 33  1  0  0  0  0
 39 15  1  4  0  0  0
 39 27  2  0  0  0  0
 40 14  1  4  0  0  0
 40 35  2  0  0  0  0
 41 20  2  0  0  0  0
 41 33  1  0  0  0  0
 42 20  1  0  0  0  0
 42 34  2  0  0  0  0
 43 21  2  0  0  0  0
 43 29  1  0  0  0  0
 44 21  1  0  0  0  0
 44 34  1  0  0  0  0
 36 44  1  6  0  0  0
 45 23  2  0  0  0  0
 46 25  2  0  0  0  0
 47 27  1  0  0  0  0
 48 28  2  0  0  0  0
 30 49  1  1  0  0  0
 32 50  1  6  0  0  0
 51 35  1  0  0  0  0
 59 18  1  0  0  0  0
 60 19  1  0  0  0  0
 61 26  1  0  0  0  0
 61 36  1  0  0  0  0
 31 62  1  1  0  0  0
 64 52  1  0  0  0  0
 64 53  1  0  0  0  0
 64 54  2  0  0  0  0
 64 62  1  0  0  0  0
 65 55  1  0  0  0  0
 65 56  2  0  0  0  0
 65 59  1  0  0  0  0
 65 63  1  0  0  0  0
 66 57  1  0  0  0  0
 66 58  2  0  0  0  0
 66 60  1  0  0  0  0
 66 63  1  0  0  0  0
 67 16  1  0  0  0  0
 67 28  1  0  0  0  0
M  END

HMDB0060376
     RDKit          3D
3-Oxo-OPC6-CoA
125128  0  0  0  0  0  0  0  0999 V2000
   16.1143   -1.5622   -1.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0344   -2.6377   -1.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0727   -2.3907   -2.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8163   -2.1430   -1.9002 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1346   -2.0638   -0.6066 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5420   -0.6684   -0.4859 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6978    0.2915   -0.5654 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1757    0.8297   -1.5487 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2077    0.5050    0.8148 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2544   -0.2658    1.7213 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0210   -0.3728    0.8810 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1201   -1.4250    1.4601 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8822   -1.6995    0.6818 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9518   -0.5522    0.4953 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4495   -0.0103    1.7798 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7588   -0.3862    2.8739 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4492    1.1267    1.6720 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1130    1.5570    3.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9711    2.2605    3.6152 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6557    1.1953    3.9496 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2997    0.4889    3.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5582    1.4540    2.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3078    2.0883    1.1822 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2934    1.9606   -0.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1855    2.7590   -0.8169 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4065    1.0354   -0.7891 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5204    1.7548   -1.8007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6714    0.8377   -2.4981 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4750    0.5081   -2.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2731   -0.4001   -2.8066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0667    1.0282   -0.8319 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3436   -0.0873   -0.0078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3820    1.6996   -1.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2041    2.8408   -2.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3066    0.6692   -1.7593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9563    2.2409    0.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1770    2.8652   -0.1335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9094    3.4946    1.2296 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.4665    4.9435    1.3751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4032    2.7119    2.6430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5694    3.4829    1.0255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1444    2.1354    0.1925 P   0  0  0  0  0  5  0  0  0  0  0  0
   -6.4707    0.9036    0.7965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7414    2.2251   -1.4556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8143    2.0180    0.3963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3937    1.1821   -0.5843 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8975    1.1304   -0.3241 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.4882    0.3200   -1.2581 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3049   -0.6010   -0.6038 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.6099   -1.7298   -1.4071 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8689   -1.7567   -2.7292 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1085   -3.0100   -3.1156 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0129   -3.8263   -2.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1709   -5.1888   -1.9509 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4909   -6.0066   -3.0718 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0120   -5.7478   -0.7419 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7025   -4.9716    0.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5553   -3.6472    0.1898 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6948   -3.0000   -0.9803 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4849   -0.9175    0.6292 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.2614   -1.4563    1.6594 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1035    0.5228    1.0268 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.2254    1.0153    1.6833 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9263    1.4500    3.2743 P   0  0  0  0  0  5  0  0  0  0  0  0
  -12.9316    2.4600    3.7849 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3447    1.9653    3.5149 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1503    0.0462    4.2220 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0012   -1.9312   -0.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7386   -0.6138   -0.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4092   -1.4547   -2.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5154   -3.6392   -1.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5709   -2.6350   -0.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4960   -2.4292   -3.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1939   -1.9733   -2.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3244   -2.8367   -0.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7213   -2.2536    0.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8162   -0.4450   -1.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1739    1.5993    1.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2366    0.1261    0.9664 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6735   -1.2315    2.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0327    0.4092    2.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5450    0.6273    0.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7137   -2.3743    1.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8796   -1.1523    2.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3120   -2.4817    1.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0617   -2.1666   -0.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0600   -0.8986   -0.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3874    0.2739   -0.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6257    0.7453    1.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9440    1.9605    1.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6013   -0.4222    2.4798 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5356    0.0831    3.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
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 17 90  1  0
 21 91  1  0
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 60121  1  6
 61122  1  0
 62123  1  1
 66124  1  0
 67125  1  0
M  END


  Mrv0541 05161317572D          

 67 70  0  0  0  0            999 V2000
  -14.1217   -3.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2186   -4.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.0449   -0.9557    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
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  9  7  1  0  0  0  0
 10  6  1  0  0  0  0
 12 11  1  0  0  0  0
 14 13  1  0  0  0  0
 16 15  1  0  0  0  0
 22  8  1  6  0  0  0
 22 11  1  0  0  0  0
 23  9  1  0  0  0  0
 23 17  1  0  0  0  0
 24 10  1  6  0  0  0
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 25 12  1  0  0  0  0
 25 24  1  0  0  0  0
 26 18  1  6  0  0  0
 27 13  1  0  0  0  0
 28 17  1  0  0  0  0
 31 26  1  0  0  0  0
 31 30  1  0  0  0  0
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 35 32  1  0  0  0  0
 36 30  1  0  0  0  0
 37  2  1  0  0  0  0
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 30 49  1  1  0  0  0
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 51 35  1  0  0  0  0
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 60 19  1  0  0  0  0
 61 26  1  0  0  0  0
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 31 62  1  1  0  0  0
 64 52  1  0  0  0  0
 64 53  1  0  0  0  0
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 64 62  1  0  0  0  0
 65 55  1  0  0  0  0
 65 56  2  0  0  0  0
 65 59  1  0  0  0  0
 65 63  1  0  0  0  0
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 66 60  1  0  0  0  0
 66 63  1  0  0  0  0
 67 16  1  0  0  0  0
 67 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060376

> <DATABASE_NAME>
hmdb

> <SMILES>
CC\C=C/C[C@H]1[C@@H](CCCC(=O)CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)CCC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C37H58N7O19P3S/c1-4-5-6-10-24-22(11-12-25(24)46)8-7-9-23(45)17-28(48)67-16-15-39-27(47)13-14-40-35(51)32(50)37(2,3)19-60-66(57,58)63-65(55,56)59-18-26-31(62-64(52,53)54)30(49)36(61-26)44-21-43-29-33(38)41-20-42-34(29)44/h5-6,20-22,24,26,30-32,36,49-50H,4,7-19H2,1-3H3,(H,39,47)(H,40,51)(H,55,56)(H,57,58)(H2,38,41,42)(H2,52,53,54)/b6-5-/t22-,24-,26+,30+,31+,32-,36+/m0/s1

> <INCHI_KEY>
ADGIRVMSHGGGHU-AZVXSVFWSA-N

> <FORMULA>
C37H58N7O19P3S

> <MOLECULAR_WEIGHT>
1029.878

> <EXACT_MASS>
1029.272102935

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
98.88330183591735

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-(2-{[2-({3-oxo-6-[(1S,2S)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl]hexanoyl}sulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)butanimidic acid

> <ALOGPS_LOGP>
1.50

> <JCHEM_LOGP>
-0.537066664345904

> <ALOGPS_LOGS>
-2.33

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.9033632265299731

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8207238139028501

> <JCHEM_PKA_STRONGEST_BASIC>
4.792622677593536

> <JCHEM_POLAR_SURFACE_AREA>
404.75000000000006

> <JCHEM_REFRACTIVITY>
238.26140000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
29

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.87e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-4-[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-3,3-dimethyl-N-(2-{[2-({3-oxo-6-[(1S,2S)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl]hexanoyl}sulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)butanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060376
     RDKit          3D
3-Oxo-OPC6-CoA
125128  0  0  0  0  0  0  0  0999 V2000
   16.1143   -1.5622   -1.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0344   -2.6377   -1.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0727   -2.3907   -2.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8163   -2.1430   -1.9002 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1346   -2.0638   -0.6066 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5420   -0.6684   -0.4859 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 16-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-MAY-13         0                                  
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HETATM   44  N   UNK     0      -4.201 -20.534   0.000  0.00  0.00           N+0
HETATM   45  O   UNK     0     -24.618  -4.094   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0     -32.247  -5.813   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0     -15.282  -0.244   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0     -21.951  -4.094   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -1.299 -18.859   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -9.948  -6.404   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0     -13.949  -7.174   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -0.810 -17.408   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       1.017 -16.222   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -0.169 -14.396   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -6.304 -13.128   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      -8.971 -14.668   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      -9.948 -14.104   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0     -11.488 -12.564   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      -6.868 -15.231   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      -9.948 -11.024   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      -5.184 -17.972   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      -1.996 -15.582   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      -8.408 -12.564   0.000  0.00  0.00           O+0
HETATM   64  P   UNK     0      -0.489 -15.902   0.000  0.00  0.00           P+0
HETATM   65  P   UNK     0      -7.638 -13.898   0.000  0.00  0.00           P+0
HETATM   66  P   UNK     0      -9.948 -12.564   0.000  0.00  0.00           P+0
HETATM   67  S   UNK     0     -20.617  -1.784   0.000  0.00  0.00           S+0
CONECT    1    4                                                            
CONECT    2   37                                                            
CONECT    3   37                                                            
CONECT    4    1    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5   10                                                       
CONECT    7    8    9                                                       
CONECT    8    7   22                                                       
CONECT    9    7   23                                                       
CONECT   10    6   24                                                       
CONECT   11   12   22                                                       
CONECT   12   11   25                                                       
CONECT   13   14   27                                                       
CONECT   14   13   40                                                       
CONECT   15   16   39                                                       
CONECT   16   15   67                                                       
CONECT   17   23   28                                                       
CONECT   18   26   59                                                       
CONECT   19   37   60                                                       
CONECT   20   41   42                                                       
CONECT   21   43   44                                                       
CONECT   22    8   11   24                                                  
CONECT   23    9   17   45                                                  
CONECT   24   10   22   25                                                  
CONECT   25   12   24   46                                                  
CONECT   26   18   31   61                                                  
CONECT   27   13   39   47                                                  
CONECT   28   17   48   67                                                  
CONECT   29   33   34   43                                                  
CONECT   30   31   36   49                                                  
CONECT   31   26   30   62                                                  
CONECT   32   35   37   50                                                  
CONECT   33   29   38   41                                                  
CONECT   34   29   42   44                                                  
CONECT   35   32   40   51                                                  
CONECT   36   30   44   61                                                  
CONECT   37    2    3   19   32                                             
CONECT   38   33                                                            
CONECT   39   15   27                                                       
CONECT   40   14   35                                                       
CONECT   41   20   33                                                       
CONECT   42   20   34                                                       
CONECT   43   21   29                                                       
CONECT   44   21   34   36                                                  
CONECT   45   23                                                            
CONECT   46   25                                                            
CONECT   47   27                                                            
CONECT   48   28                                                            
CONECT   49   30                                                            
CONECT   50   32                                                            
CONECT   51   35                                                            
CONECT   52   64                                                            
CONECT   53   64                                                            
CONECT   54   64                                                            
CONECT   55   65                                                            
CONECT   56   65                                                            
CONECT   57   66                                                            
CONECT   58   66                                                            
CONECT   59   18   65                                                       
CONECT   60   19   66                                                       
CONECT   61   26   36                                                       
CONECT   62   31   64                                                       
CONECT   63   65   66                                                       
CONECT   64   52   53   54   62                                             
CONECT   65   55   56   59   63                                             
CONECT   66   57   58   60   63                                             
CONECT   67   16   28                                                       
MASTER        0    0    0    0    0    0    0    0   67    0  140    0
END

COMPND    HMDB0060376
HETATM    1  C1  UNL     1      16.114  -1.562  -1.137  1.00  0.00           C  
HETATM    2  C2  UNL     1      15.034  -2.638  -1.021  1.00  0.00           C  
HETATM    3  C3  UNL     1      14.073  -2.391  -2.102  1.00  0.00           C  
HETATM    4  C4  UNL     1      12.816  -2.143  -1.900  1.00  0.00           C  
HETATM    5  C5  UNL     1      12.135  -2.064  -0.607  1.00  0.00           C  
HETATM    6  C6  UNL     1      11.542  -0.668  -0.486  1.00  0.00           C  
HETATM    7  C7  UNL     1      12.698   0.291  -0.565  1.00  0.00           C  
HETATM    8  O1  UNL     1      13.176   0.830  -1.549  1.00  0.00           O  
HETATM    9  C8  UNL     1      13.208   0.505   0.815  1.00  0.00           C  
HETATM   10  C9  UNL     1      12.254  -0.266   1.721  1.00  0.00           C  
HETATM   11  C10 UNL     1      11.021  -0.373   0.881  1.00  0.00           C  
HETATM   12  C11 UNL     1      10.120  -1.425   1.460  1.00  0.00           C  
HETATM   13  C12 UNL     1       8.882  -1.700   0.682  1.00  0.00           C  
HETATM   14  C13 UNL     1       7.952  -0.552   0.495  1.00  0.00           C  
HETATM   15  C14 UNL     1       7.449  -0.010   1.780  1.00  0.00           C  
HETATM   16  O2  UNL     1       7.759  -0.386   2.874  1.00  0.00           O  
HETATM   17  C15 UNL     1       6.449   1.127   1.672  1.00  0.00           C  
HETATM   18  C16 UNL     1       6.113   1.557   3.042  1.00  0.00           C  
HETATM   19  O3  UNL     1       6.971   2.260   3.615  1.00  0.00           O  
HETATM   20  S1  UNL     1       4.656   1.195   3.950  1.00  0.00           S  
HETATM   21  C17 UNL     1       3.300   0.489   3.056  1.00  0.00           C  
HETATM   22  C18 UNL     1       2.558   1.454   2.186  1.00  0.00           C  
HETATM   23  N1  UNL     1       3.308   2.088   1.182  1.00  0.00           N  
HETATM   24  C19 UNL     1       3.293   1.961  -0.081  1.00  0.00           C  
HETATM   25  O4  UNL     1       4.186   2.759  -0.817  1.00  0.00           O  
HETATM   26  C20 UNL     1       2.407   1.035  -0.789  1.00  0.00           C  
HETATM   27  C21 UNL     1       1.520   1.755  -1.801  1.00  0.00           C  
HETATM   28  N2  UNL     1       0.671   0.838  -2.498  1.00  0.00           N  
HETATM   29  C22 UNL     1      -0.475   0.508  -2.081  1.00  0.00           C  
HETATM   30  O5  UNL     1      -1.273  -0.400  -2.807  1.00  0.00           O  
HETATM   31  C23 UNL     1      -1.067   1.028  -0.832  1.00  0.00           C  
HETATM   32  O6  UNL     1      -1.344  -0.087  -0.008  1.00  0.00           O  
HETATM   33  C24 UNL     1      -2.382   1.700  -1.166  1.00  0.00           C  
HETATM   34  C25 UNL     1      -2.204   2.841  -2.132  1.00  0.00           C  
HETATM   35  C26 UNL     1      -3.307   0.669  -1.759  1.00  0.00           C  
HETATM   36  C27 UNL     1      -2.956   2.241   0.152  1.00  0.00           C  
HETATM   37  O7  UNL     1      -4.177   2.865  -0.134  1.00  0.00           O  
HETATM   38  P1  UNL     1      -4.909   3.495   1.230  1.00  0.00           P  
HETATM   39  O8  UNL     1      -4.466   4.943   1.375  1.00  0.00           O  
HETATM   40  O9  UNL     1      -4.403   2.712   2.643  1.00  0.00           O  
HETATM   41  O10 UNL     1      -6.569   3.483   1.026  1.00  0.00           O  
HETATM   42  P2  UNL     1      -7.144   2.135   0.192  1.00  0.00           P  
HETATM   43  O11 UNL     1      -6.471   0.904   0.796  1.00  0.00           O  
HETATM   44  O12 UNL     1      -6.741   2.225  -1.456  1.00  0.00           O  
HETATM   45  O13 UNL     1      -8.814   2.018   0.396  1.00  0.00           O  
HETATM   46  C28 UNL     1      -9.394   1.182  -0.584  1.00  0.00           C  
HETATM   47  C29 UNL     1     -10.897   1.130  -0.324  1.00  0.00           C  
HETATM   48  O14 UNL     1     -11.488   0.320  -1.258  1.00  0.00           O  
HETATM   49  C30 UNL     1     -12.305  -0.601  -0.604  1.00  0.00           C  
HETATM   50  N3  UNL     1     -12.610  -1.730  -1.407  1.00  0.00           N  
HETATM   51  C31 UNL     1     -12.869  -1.757  -2.729  1.00  0.00           C  
HETATM   52  N4  UNL     1     -13.108  -3.010  -3.116  1.00  0.00           N  
HETATM   53  C32 UNL     1     -13.013  -3.826  -2.064  1.00  0.00           C  
HETATM   54  C33 UNL     1     -13.171  -5.189  -1.951  1.00  0.00           C  
HETATM   55  N5  UNL     1     -13.491  -6.007  -3.072  1.00  0.00           N  
HETATM   56  N6  UNL     1     -13.012  -5.748  -0.742  1.00  0.00           N  
HETATM   57  C34 UNL     1     -12.703  -4.972   0.335  1.00  0.00           C  
HETATM   58  N7  UNL     1     -12.555  -3.647   0.190  1.00  0.00           N  
HETATM   59  C35 UNL     1     -12.695  -3.000  -0.980  1.00  0.00           C  
HETATM   60  C36 UNL     1     -11.485  -0.918   0.629  1.00  0.00           C  
HETATM   61  O15 UNL     1     -12.261  -1.456   1.659  1.00  0.00           O  
HETATM   62  C37 UNL     1     -11.104   0.523   1.027  1.00  0.00           C  
HETATM   63  O16 UNL     1     -12.225   1.015   1.683  1.00  0.00           O  
HETATM   64  P3  UNL     1     -11.926   1.450   3.274  1.00  0.00           P  
HETATM   65  O17 UNL     1     -12.932   2.460   3.785  1.00  0.00           O  
HETATM   66  O18 UNL     1     -10.345   1.965   3.515  1.00  0.00           O  
HETATM   67  O19 UNL     1     -12.150   0.046   4.222  1.00  0.00           O  
HETATM   68  H1  UNL     1      17.001  -1.931  -0.585  1.00  0.00           H  
HETATM   69  H2  UNL     1      15.739  -0.614  -0.735  1.00  0.00           H  
HETATM   70  H3  UNL     1      16.409  -1.455  -2.215  1.00  0.00           H  
HETATM   71  H4  UNL     1      15.515  -3.639  -1.137  1.00  0.00           H  
HETATM   72  H5  UNL     1      14.571  -2.635  -0.038  1.00  0.00           H  
HETATM   73  H6  UNL     1      14.496  -2.429  -3.141  1.00  0.00           H  
HETATM   74  H7  UNL     1      12.194  -1.973  -2.798  1.00  0.00           H  
HETATM   75  H8  UNL     1      11.324  -2.837  -0.613  1.00  0.00           H  
HETATM   76  H9  UNL     1      12.721  -2.254   0.289  1.00  0.00           H  
HETATM   77  H10 UNL     1      10.816  -0.445  -1.287  1.00  0.00           H  
HETATM   78  H11 UNL     1      13.174   1.599   1.040  1.00  0.00           H  
HETATM   79  H12 UNL     1      14.237   0.126   0.966  1.00  0.00           H  
HETATM   80  H13 UNL     1      12.674  -1.231   2.042  1.00  0.00           H  
HETATM   81  H14 UNL     1      12.033   0.409   2.575  1.00  0.00           H  
HETATM   82  H15 UNL     1      10.545   0.627   0.848  1.00  0.00           H  
HETATM   83  H16 UNL     1      10.714  -2.374   1.472  1.00  0.00           H  
HETATM   84  H17 UNL     1       9.880  -1.152   2.486  1.00  0.00           H  
HETATM   85  H18 UNL     1       8.312  -2.482   1.262  1.00  0.00           H  
HETATM   86  H19 UNL     1       9.062  -2.167  -0.311  1.00  0.00           H  
HETATM   87  H20 UNL     1       7.060  -0.899  -0.069  1.00  0.00           H  
HETATM   88  H21 UNL     1       8.387   0.274  -0.111  1.00  0.00           H  
HETATM   89  H22 UNL     1       5.626   0.745   1.073  1.00  0.00           H  
HETATM   90  H23 UNL     1       6.944   1.960   1.089  1.00  0.00           H  
HETATM   91  H24 UNL     1       3.601  -0.422   2.480  1.00  0.00           H  
HETATM   92  H25 UNL     1       2.536   0.083   3.791  1.00  0.00           H  
HETATM   93  H26 UNL     1       2.146   2.258   2.883  1.00  0.00           H  
HETATM   94  H27 UNL     1       1.628   0.955   1.815  1.00  0.00           H  
HETATM   95  H28 UNL     1       4.337   3.740  -0.558  1.00  0.00           H  
HETATM   96  H29 UNL     1       1.744   0.477  -0.131  1.00  0.00           H  
HETATM   97  H30 UNL     1       3.003   0.265  -1.355  1.00  0.00           H  
HETATM   98  H31 UNL     1       2.213   2.187  -2.588  1.00  0.00           H  
HETATM   99  H32 UNL     1       1.003   2.630  -1.363  1.00  0.00           H  
HETATM  100  H33 UNL     1      -1.075  -0.630  -3.776  1.00  0.00           H  
HETATM  101  H34 UNL     1      -0.391   1.673  -0.257  1.00  0.00           H  
HETATM  102  H35 UNL     1      -0.461  -0.381   0.358  1.00  0.00           H  
HETATM  103  H36 UNL     1      -2.801   3.743  -1.844  1.00  0.00           H  
HETATM  104  H37 UNL     1      -2.576   2.582  -3.165  1.00  0.00           H  
HETATM  105  H38 UNL     1      -1.157   3.184  -2.220  1.00  0.00           H  
HETATM  106  H39 UNL     1      -4.343   0.898  -1.417  1.00  0.00           H  
HETATM  107  H40 UNL     1      -3.341   0.670  -2.860  1.00  0.00           H  
HETATM  108  H41 UNL     1      -3.098  -0.367  -1.375  1.00  0.00           H  
HETATM  109  H42 UNL     1      -3.033   1.456   0.904  1.00  0.00           H  
HETATM  110  H43 UNL     1      -2.274   3.031   0.525  1.00  0.00           H  
HETATM  111  H44 UNL     1      -4.784   3.245   3.398  1.00  0.00           H  
HETATM  112  H45 UNL     1      -6.315   3.109  -1.607  1.00  0.00           H  
HETATM  113  H46 UNL     1      -9.239   1.708  -1.554  1.00  0.00           H  
HETATM  114  H47 UNL     1      -8.929   0.200  -0.612  1.00  0.00           H  
HETATM  115  H48 UNL     1     -11.257   2.176  -0.406  1.00  0.00           H  
HETATM  116  H49 UNL     1     -13.211  -0.019  -0.292  1.00  0.00           H  
HETATM  117  H50 UNL     1     -12.869  -0.871  -3.332  1.00  0.00           H  
HETATM  118  H51 UNL     1     -13.035  -6.940  -3.140  1.00  0.00           H  
HETATM  119  H52 UNL     1     -14.147  -5.744  -3.835  1.00  0.00           H  
HETATM  120  H53 UNL     1     -12.586  -5.468   1.274  1.00  0.00           H  
HETATM  121  H54 UNL     1     -10.612  -1.520   0.393  1.00  0.00           H  
HETATM  122  H55 UNL     1     -11.661  -1.947   2.276  1.00  0.00           H  
HETATM  123  H56 UNL     1     -10.196   0.509   1.663  1.00  0.00           H  
HETATM  124  H57 UNL     1     -10.335   2.960   3.347  1.00  0.00           H  
HETATM  125  H58 UNL     1     -13.138  -0.134   4.184  1.00  0.00           H  
CONECT    1    2   68   69   70
CONECT    2    3   71   72
CONECT    3    4    4   73
CONECT    4    5   74
CONECT    5    6   75   76
CONECT    6    7   11   77
CONECT    7    8    8    9
CONECT    9   10   78   79
CONECT   10   11   80   81
CONECT   11   12   82
CONECT   12   13   83   84
CONECT   13   14   85   86
CONECT   14   15   87   88
CONECT   15   16   16   17
CONECT   17   18   89   90
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22   91   92
CONECT   22   23   93   94
CONECT   23   24   24
CONECT   24   25   26
CONECT   25   95
CONECT   26   27   96   97
CONECT   27   28   98   99
CONECT   28   29   29
CONECT   29   30   31
CONECT   30  100
CONECT   31   32   33  101
CONECT   32  102
CONECT   33   34   35   36
CONECT   34  103  104  105
CONECT   35  106  107  108
CONECT   36   37  109  110
CONECT   37   38
CONECT   38   39   39   40   41
CONECT   40  111
CONECT   41   42
CONECT   42   43   43   44   45
CONECT   44  112
CONECT   45   46
CONECT   46   47  113  114
CONECT   47   48   62  115
CONECT   48   49
CONECT   49   50   60  116
CONECT   50   51   59
CONECT   51   52   52  117
CONECT   52   53
CONECT   53   54   54   59
CONECT   54   55   56
CONECT   55  118  119
CONECT   56   57   57
CONECT   57   58  120
CONECT   58   59   59
CONECT   60   61   62  121
CONECT   61  122
CONECT   62   63  123
CONECT   63   64
CONECT   64   65   65   66   67
CONECT   66  124
CONECT   67  125
END

HMDB0060376
     RDKit          3D
3-Oxo-OPC6-CoA
125128  0  0  0  0  0  0  0  0999 V2000
   16.1143   -1.5622   -1.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0344   -2.6377   -1.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0727   -2.3907   -2.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8163   -2.1430   -1.9002 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1346   -2.0638   -0.6066 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5420   -0.6684   -0.4859 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6978    0.2915   -0.5654 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1757    0.8297   -1.5487 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2077    0.5050    0.8148 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2544   -0.2658    1.7213 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0210   -0.3728    0.8810 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1201   -1.4250    1.4601 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8822   -1.6995    0.6818 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₇H₅₈N₇O₁₉P₃S

Average Molecular Weight

1029.878

Monoisotopic Molecular Weight

1029.272102935

IUPAC Name

(2R)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-(2-{[2-({3-oxo-6-[(1S,2S)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl]hexanoyl}sulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)butanimidic acid

Traditional Name

(2R)-4-[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-3,3-dimethyl-N-(2-{[2-({3-oxo-6-[(1S,2S)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl]hexanoyl}sulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)butanimidic acid

CAS Registry Number

Not Available

SMILES

CC\C=C/C[C@H]1[C@@H](CCCC(=O)CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)CCC1=O

InChI Identifier

InChI=1S/C37H58N7O19P3S/c1-4-5-6-10-24-22(11-12-25(24)46)8-7-9-23(45)17-28(48)67-16-15-39-27(47)13-14-40-35(51)32(50)37(2,3)19-60-66(57,58)63-65(55,56)59-18-26-31(62-64(52,53)54)30(49)36(61-26)44-21-43-29-33(38)41-20-42-34(29)44/h5-6,20-22,24,26,30-32,36,49-50H,4,7-19H2,1-3H3,(H,39,47)(H,40,51)(H,55,56)(H,57,58)(H2,38,41,42)(H2,52,53,54)/b6-5-/t22-,24-,26+,30+,31+,32-,36+/m0/s1

InChI Key

ADGIRVMSHGGGHU-AZVXSVFWSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 3-oxo-acyl coas. These are organic compounds containing a 3-oxo acylated coenzyme A derivative.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl thioesters

Direct Parent

3-oxo-acyl CoAs

Alternative Parents

Substituents

Coenzyme a or derivatives
Purine ribonucleoside 3',5'-bisphosphate
Purine ribonucleoside bisphosphate
Purine ribonucleoside diphosphate
Ribonucleoside 3'-phosphate
Pentose phosphate
Pentose-5-phosphate
Beta amino acid or derivatives
Glycosyl compound
N-glycosyl compound
6-aminopurine
Monosaccharide phosphate
Organic pyrophosphate
Pentose monosaccharide
Imidazopyrimidine
Purine
Monoalkyl phosphate
Aminopyrimidine
Alkyl phosphate
1,3-dicarbonyl compound
Imidolactam
Monosaccharide
N-acyl-amine
N-substituted imidazole
Organic phosphoric acid derivative
Pyrimidine
Fatty amide
Phosphoric acid ester
Tetrahydrofuran
Imidazole
Heteroaromatic compound
Azole
Cyclic ketone
Carbothioic s-ester
Secondary alcohol
Ketone
Carboxamide group
Thiocarboxylic acid ester
Amino acid or derivatives
Secondary carboxylic acid amide
Sulfenyl compound
Thiocarboxylic acid or derivatives
Organoheterocyclic compound
Azacycle
Oxacycle
Carboxylic acid derivative
Organosulfur compound
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Organic nitrogen compound
Primary amine
Organopnictogen compound
Organic oxide
Organooxygen compound
Organonitrogen compound
Amine
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Not Available

Not Available

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
Water Solubility	4.87 g/L	ALOGPS
logP	1.5	ALOGPS
logP	-0.54	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	0.82	ChemAxon
pKa (Strongest Basic)	4.79	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	404.75 Å²	ChemAxon
Rotatable Bond Count	29	ChemAxon
Refractivity	238.26 m³·mol⁻¹	ChemAxon
Polarizability	98.88 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	297.907	30932474
DeepCCS	[M+Na]+	272.267	30932474
AllCCS	[M+H]+	285.5	32859911
AllCCS	[M+H-H2O]+	286.2	32859911
AllCCS	[M+NH4]+	284.8	32859911
AllCCS	[M+Na]+	284.6	32859911
AllCCS	[M-H]-	285.9	32859911
AllCCS	[M+Na-2H]-	291.6	32859911
AllCCS	[M+HCOO]-	297.8	32859911

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Oxo-OPC6-CoA 10V, Positive-QTOF	splash10-000i-5906410200-79735df6635e16c9144a	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Oxo-OPC6-CoA 20V, Positive-QTOF	splash10-000i-1915220000-69da74bb38ce74dbe47d	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Oxo-OPC6-CoA 40V, Positive-QTOF	splash10-000i-2902200000-972095884a82243614c4	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Oxo-OPC6-CoA 10V, Negative-QTOF	splash10-03gr-9660322300-0e086be345c860c2e89f	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Oxo-OPC6-CoA 20V, Negative-QTOF	splash10-001i-5920211000-bd26483d0ac647741979	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Oxo-OPC6-CoA 40V, Negative-QTOF	splash10-057i-5900100000-d5f931d95efe290a1213	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Oxo-OPC6-CoA 10V, Positive-QTOF	splash10-03e9-9000000003-2b2a9b9d8d8df71af19d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Oxo-OPC6-CoA 20V, Positive-QTOF	splash10-03dl-7000000019-d20b5bfb426c5573a1f3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Oxo-OPC6-CoA 40V, Positive-QTOF	splash10-00di-0000190000-f51d19a56da1d630df24	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Oxo-OPC6-CoA 10V, Negative-QTOF	splash10-004i-9000000000-5aa0455e491f76d5d11c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Oxo-OPC6-CoA 20V, Negative-QTOF	splash10-01t9-9000100102-f05c517f1e34bf692e74	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Oxo-OPC6-CoA 40V, Negative-QTOF	splash10-02p4-9213400421-992d985d5132a230b01a	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
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, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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
Predicted 1D NMR	¹H 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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C16334

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71448915

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

Magrane M: UniProt Knowledgebase: a hub of integrated protein data. Database (Oxford). 2011 Mar 29;2011:bar009. doi: 10.1093/database/bar009. Print 2011. [PubMed:21447597 ]
Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Enzymes

Enzyme Details

1. 3-ketoacyl-CoA thiolase, peroxisomal

General function:: Involved in transferase activity, transferring acyl groups other than amino-acyl groups
Specific function:: Not Available
Gene Name:: ACAA1
Uniprot ID:: P09110
Molecular weight:: 34664.46

Reactions

OPC4-CoA + Acetyl-CoA → Coenzyme A + 3-Oxo-OPC6-CoA	details

Showing metabocard for 3-Oxo-OPC6-CoA (HMDB0060376)

MOL for HMDB0060376 (3-Oxo-OPC6-CoA)

3D MOL for HMDB0060376 (3-Oxo-OPC6-CoA)

3D SDF for HMDB0060376 (3-Oxo-OPC6-CoA)

3D-SDF for HMDB0060376 (3-Oxo-OPC6-CoA)

PDB for HMDB0060376 (3-Oxo-OPC6-CoA)

3D PDB for HMDB0060376 (3-Oxo-OPC6-CoA)

SMILES for HMDB0060376 (3-Oxo-OPC6-CoA)

INCHI for HMDB0060376 (3-Oxo-OPC6-CoA)

Structure for HMDB0060376 (3-Oxo-OPC6-CoA)

3D Structure for HMDB0060376 (3-Oxo-OPC6-CoA)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra

NMR Spectra

Enzymes

Reactions