NP-MRD: Showing NP-Card for OPC8-CoA (NP0091132)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-05-11 18:31:34 UTC

Updated at

2022-05-11 18:31:34 UTC

NP-MRD ID

NP0091132

Secondary Accession Numbers

None

Natural Product Identification

Common Name

OPC8-CoA

Description

OPC8-CoA belongs to the class of organic compounds known as 2,3,4-saturated fatty acyl coas. These are acyl-CoAs carrying a 2,3,4-saturated fatty acyl chain. OPC8-CoA is a strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 02251203072D          

 73 76  0  0  1  0            999 V2000
  -23.7957    8.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -23.6631    8.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.8917    7.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.7591    6.9609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.9876    6.6686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.8551    5.8543    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -21.1184    5.4829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.3850    5.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.6911    5.4142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.9577    5.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.2638    5.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.5304    5.7232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8365    5.2769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1031    5.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4093    5.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4489    4.3842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6758    5.5859    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9820    5.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2485    5.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5547    5.0709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8212    5.4485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7816    6.2726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1274    5.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3939    5.3799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7001    4.9335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9666    5.3112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9270    6.1353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2728    4.8648    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.3125    4.0408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5393    5.2425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1616    4.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9170    5.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8059    5.6202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1120    5.1739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3786    5.5516    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0009    4.8181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7563    6.2850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6451    5.9292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9513    5.4829    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3976    4.7891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5049    6.1767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2575    5.0365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5240    5.4142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8302    4.9679    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0612    5.2668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5393    4.6279    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9857    3.9341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6867    3.1651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7835    4.1442    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4224    3.6222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1938    3.9146    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9015    4.6861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4862    3.1431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9653    4.2069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2844    4.6746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8063    4.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5752    4.3346    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5285    5.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7307    5.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5138    6.1644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0946    6.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8924    6.5401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1094    5.7442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9072    5.5341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -21.2440    4.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.0583    4.5349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.4360    5.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -23.2513    5.3940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -21.7738    5.0477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7618    3.9563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3917    5.7615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0825    3.9090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8988    3.3892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  4  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  6  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  2  0  0  0  0
 15 17  1  0  0  0  0
 17 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  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 39 42  1  0  0  0  0
 42 43  1  0  0  0  0
 44 43  1  1  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 44 49  1  0  0  0  0
 49 50  1  1  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 51 54  2  0  0  0  0
 46 55  1  1  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
 55 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  2  0  0  0  0
 61 62  1  0  0  0  0
 62 63  2  0  0  0  0
 58 63  1  0  0  0  0
 63 64  1  0  0  0  0
  7 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
  6 67  1  0  0  0  0
 67 68  2  0  0  0  0
  6 69  1  6  0  0  0
 28 70  1  6  0  0  0
 44 71  1  6  0  0  0
 46 72  1  6  0  0  0
 49 73  1  6  0  0  0
M  END

     RDKit          3D

132135  0  0  0  0  0  0  0  0999 V2000
  -10.3748    4.0717   -0.8925 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2087    3.7142    0.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0029    2.2528    0.5626 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0233    1.4368    0.5650 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9177   -0.0288    0.7878 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4577   -0.4682    0.9347 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.8510   -0.5410   -0.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9787    0.1105   -0.8973 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6363   -1.6436   -1.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1934   -2.4689    0.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3810   -1.9716    1.2490 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.0050   -2.4721    1.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9363   -2.2406    2.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5362   -0.8495    2.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3476   -0.7831    3.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9841   -1.0712    2.8543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5705   -2.2666    2.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8850   -2.2425    0.6440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5618   -3.6049    0.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1704   -4.5018    0.8042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7643   -3.8482   -1.6597 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5325   -2.3318   -2.6381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0136   -2.1035   -2.6463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430   -0.9539   -3.3751 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9769    0.3742   -3.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6436    0.5700   -1.9818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5322    1.5122   -3.8987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4551    2.8177   -3.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4541    2.6923   -2.1104 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1002    2.4230   -2.3681 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2771    2.2981   -3.5771 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9029    2.2808   -1.3242 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2019    2.2519   -1.9327 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8176    0.9748   -0.5508 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9584   -0.2137   -1.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4917    0.8392    0.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0079    0.9418    0.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0069   -0.2248    1.1453 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2570   -0.3779    2.2295 P   0  0  2  0  0  5  0  0  0  0  0  0
    2.7473   -1.2695    3.3706 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6910    1.0963    2.9083 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5987   -1.1762    1.5722 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7275   -0.0700    0.9651 P   0  0  1  0  0  5  0  0  0  0  0  0
    5.5965   -0.0693   -0.5395 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3703    1.5071    1.4918 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3039   -0.4256    1.4264 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0914   -0.8095    0.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4530   -1.1111    0.8418 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3676   -1.5226   -0.1249 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6167   -1.3958    0.4042 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5173   -0.9236   -0.6378 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2715   -0.5487   -1.8995 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4307   -0.1903   -2.4861 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4492   -0.3223   -1.6273 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8150   -0.0957   -1.7153 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4064    0.3711   -2.9134 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5172   -0.3530   -0.6034 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9473   -0.8019    0.5260 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6190   -1.0275    0.6256 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8559   -0.7869   -0.4612 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5645   -0.5043    1.5806 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.4646    0.5591    1.5294 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1246    0.0034    1.5809 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0620    1.2036    0.8569 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5248    2.4477    1.8409 P   0  0  1  0  0  5  0  0  0  0  0  0
    8.1347    2.9375    1.4556 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4611    1.9795    3.4560 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5361    3.8029    1.7482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2944    3.9431   -0.6154 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6504    3.3852   -1.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5257    5.1352   -1.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2762    3.8975    0.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8947    4.3280    1.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9779    1.9552    0.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0175    1.8754    0.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5135   -0.2947    1.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3510   -0.5313   -0.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9627    0.1716    1.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3844   -1.1980   -1.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9431   -2.2865   -1.7033 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2617   -2.4109    0.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9530   -3.5446   -0.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8972   -2.2498    2.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5955   -2.1037    0.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0532   -3.6025    0.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1371   -2.9780    1.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4154   -2.6207    3.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4788   -0.1735    1.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3762   -0.4063    2.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3391    0.2706    3.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5721   -1.4356    4.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4962   -0.1454    2.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3608   -1.0880    3.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8982   -3.2149    2.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4258   -2.3627    2.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1377   -1.5040    0.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8785   -1.9697    0.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0291   -1.4582   -2.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9051   -2.5427   -3.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7104   -2.1138   -1.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5671   -3.0327   -3.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0683   -1.0889   -4.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5551    1.2532   -4.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2572    1.6046   -4.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1705    3.6400   -3.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4365    3.1001   -2.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7771    2.8311   -1.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9761    3.1002   -0.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2118    2.7582   -2.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5424   -0.9872   -0.9703 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4787    0.0500   -2.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0458   -0.6571   -1.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2518    0.5988   -0.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5013   -0.0599    0.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8318    1.7256    0.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8923    1.7739    1.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9291    1.0587   -0.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6276    1.1115    3.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5778    2.1712    0.7778 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1778    0.1151   -0.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6368   -1.6096   -0.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3715   -1.9800    1.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9256   -2.4153    0.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2695   -0.5440   -2.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9364    0.9876   -3.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3840    0.0786   -3.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5490   -0.9945    1.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6694   -1.0885    2.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0398    0.5210    2.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7435    0.1369    2.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6640    2.7331    4.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5062    3.5239    1.7153 H   0  0  0  0  0  0  0  0  0  0  0  0
 32 33  1  0
 32 30  1  0
 30 31  2  0
 30 29  1  0
 29 28  1  0
 28 27  1  0
 27 25  1  0
 25 26  2  0
 25 24  1  0
 24 23  1  0
 23 22  1  0
 22 21  1  0
 21 19  1  0
 19 20  2  0
 19 18  1  0
 18 17  1  0
 17 16  1  0
 16 15  1  0
 15 14  1  0
 14 13  1  0
 13 12  1  0
 12 11  1  0
 11 10  1  0
 10  9  1  0
  9  7  1  0
  7  8  2  0
  7  6  1  0
  6  5  1  0
  5  4  1  0
  4  3  2  0
  3  2  1  0
  2  1  1  0
 32 34  1  0
 34 35  1  6
 34 36  1  0
 34 37  1  0
 37 38  1  0
 39 38  1  6
 39 41  1  0
 39 40  2  0
 39 42  1  0
 43 42  1  1
 43 45  1  0
 43 44  2  0
 43 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 61  1  0
 61 62  1  0
 61 63  1  0
 63 64  1  0
 65 64  1  6
 65 67  1  0
 65 68  1  0
 65 66  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 60  2  0
 60 59  1  0
 59 58  2  0
 58 57  1  0
 57 55  2  0
 55 56  1  0
  6 11  1  0
 63 48  1  0
 60 51  1  0
 55 54  1  0
 32108  1  1
 33109  1  0
 29107  1  0
 28105  1  0
 28106  1  0
 27103  1  0
 27104  1  0
 24102  1  0
 23100  1  0
 23101  1  0
 22 98  1  0
 22 99  1  0
 18 96  1  0
 18 97  1  0
 17 94  1  0
 17 95  1  0
 16 92  1  0
 16 93  1  0
 15 90  1  0
 15 91  1  0
 14 88  1  0
 14 89  1  0
 13 86  1  0
 13 87  1  0
 12 84  1  0
 12 85  1  0
 11 83  1  1
 10 81  1  0
 10 82  1  0
  9 79  1  0
  9 80  1  0
  6 78  1  1
  5 76  1  0
  5 77  1  0
  4 75  1  0
  3 74  1  0
  2 72  1  0
  2 73  1  0
  1 69  1  0
  1 70  1  0
  1 71  1  0
 35110  1  0
 35111  1  0
 35112  1  0
 36113  1  0
 36114  1  0
 36115  1  0
 37116  1  0
 37117  1  0
 41118  1  0
 45119  1  0
 47120  1  0
 47121  1  0
 48122  1  1
 50123  1  1
 61128  1  1
 62129  1  0
 63130  1  1
 67131  1  0
 68132  1  0
 52124  1  0
 58127  1  0
 56125  1  0
 56126  1  0
M  END


  Mrv0541 02251203072D          

 73 76  0  0  1  0            999 V2000
  -23.7957    8.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -23.6631    8.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.8917    7.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.7591    6.9609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.9876    6.6686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.8551    5.8543    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -21.1184    5.4829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.3850    5.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.6911    5.4142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.9577    5.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.2638    5.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.5304    5.7232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8365    5.2769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1031    5.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4093    5.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4489    4.3842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6758    5.5859    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9820    5.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2485    5.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5547    5.0709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8212    5.4485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7816    6.2726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1274    5.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3939    5.3799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7001    4.9335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9666    5.3112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9270    6.1353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2728    4.8648    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.3125    4.0408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5393    5.2425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1616    4.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9170    5.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8059    5.6202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1120    5.1739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3786    5.5516    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0009    4.8181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7563    6.2850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6451    5.9292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9513    5.4829    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3976    4.7891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5049    6.1767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2575    5.0365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5240    5.4142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8302    4.9679    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0612    5.2668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5393    4.6279    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9857    3.9341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6867    3.1651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7835    4.1442    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4224    3.6222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1938    3.9146    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9015    4.6861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4862    3.1431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9653    4.2069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2844    4.6746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8063    4.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5752    4.3346    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5285    5.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7307    5.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5138    6.1644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0946    6.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8924    6.5401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1094    5.7442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9072    5.5341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -21.2440    4.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.0583    4.5349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.4360    5.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -23.2513    5.3940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -21.7738    5.0477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7618    3.9563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3917    5.7615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0825    3.9090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8988    3.3892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  4  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  6  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  2  0  0  0  0
 15 17  1  0  0  0  0
 17 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  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 39 42  1  0  0  0  0
 42 43  1  0  0  0  0
 44 43  1  1  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 44 49  1  0  0  0  0
 49 50  1  1  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 51 54  2  0  0  0  0
 46 55  1  1  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
 55 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  2  0  0  0  0
 61 62  1  0  0  0  0
 62 63  2  0  0  0  0
 58 63  1  0  0  0  0
 63 64  1  0  0  0  0
  7 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
  6 67  1  0  0  0  0
 67 68  2  0  0  0  0
  6 69  1  6  0  0  0
 28 70  1  6  0  0  0
 44 71  1  6  0  0  0
 46 72  1  6  0  0  0
 49 73  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0091132

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@](O)(C(=O)NCCC(=O)NCCSC(=O)CCCCCCCC1CCC(=O)[C@@]1([H])CC=CCC)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@]([H])(C(O)[C@@]1([H])OP(O)(O)=O)N1C=NC2=C1N=CN=C2N

> <INCHI_IDENTIFIER>
InChI=1S/C39H64N7O18P3S/c1-4-5-9-13-26-25(15-16-27(26)47)12-10-7-6-8-11-14-30(49)68-20-19-41-29(48)17-18-42-37(52)34(51)39(2,3)22-61-67(58,59)64-66(56,57)60-21-28-33(63-65(53,54)55)32(50)38(62-28)46-24-45-31-35(40)43-23-44-36(31)46/h5,9,23-26,28,32-34,38,50-51H,4,6-8,10-22H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/t25?,26-,28+,32?,33-,34-,38+/m0/s1

> <INCHI_KEY>
JZIQDJLBFKTBAK-XKKFOYRFSA-N

> <FORMULA>
C39H64N7O18P3S

> <MOLECULAR_WEIGHT>
1043.948

> <EXACT_MASS>
1043.324138505

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
101.59760719097687

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-2,2-dimethyl-3-[(2-{[2-({8-[(2S)-3-oxo-2-(pent-2-en-1-yl)cyclopentyl]octanoyl}sulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
1.99

> <JCHEM_LOGP>
-1.6701422879663566

> <ALOGPS_LOGS>
-2.85

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.833404517617852

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8252479627216065

> <JCHEM_PKA_STRONGEST_BASIC>
4.946047024039826

> <JCHEM_POLAR_SURFACE_AREA>
380.69999999999993

> <JCHEM_REFRACTIVITY>
245.72680000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
31

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.47e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[({hydroxy[hydroxy(3R)-3-hydroxy-2,2-dimethyl-3-[(2-{[2-({8-[(2S)-3-oxo-2-(pent-2-en-1-yl)cyclopentyl]octanoyl}sulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propoxyphosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-FEB-12         0                                  
HETATM    1  C   UNK     0     -44.419  16.579   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -44.171  15.059   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -42.731  14.514   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -42.484  12.994   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -41.044  12.448   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -40.796  10.928   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -39.421  10.235   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -38.052  10.940   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -36.757  10.107   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -35.388  10.812   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -34.092   9.978   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -32.723  10.683   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -31.428   9.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -30.059  10.555   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -28.764   9.722   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0     -28.838   8.184   0.000  0.00  0.00           O+0
HETATM   17  S   UNK     0     -27.395  10.427   0.000  0.00  0.00           S+0
HETATM   18  C   UNK     0     -26.100   9.594   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -24.731  10.299   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0     -23.435   9.466   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0     -22.066  10.171   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0     -21.992  11.709   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0     -20.771   9.337   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -19.402  10.042   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0     -18.107   9.209   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0     -16.738   9.914   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0     -16.664  11.453   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0     -15.443   9.081   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0     -15.517   7.543   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0     -14.073   9.786   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -13.368   8.417   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -14.778  11.155   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -12.704  10.491   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0     -11.409   9.658   0.000  0.00  0.00           O+0
HETATM   35  P   UNK     0     -10.040  10.363   0.000  0.00  0.00           P+0
HETATM   36  O   UNK     0      -9.335   8.994   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0     -10.745  11.732   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -8.671  11.068   0.000  0.00  0.00           O+0
HETATM   39  P   UNK     0      -7.376  10.235   0.000  0.00  0.00           P+0
HETATM   40  O   UNK     0      -8.209   8.940   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -6.542  11.530   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -6.081   9.401   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -4.711  10.107   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -3.416   9.273   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -1.981   9.831   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -1.007   8.639   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -1.840   7.344   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -1.282   5.908   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -3.329   7.736   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -4.522   6.761   0.000  0.00  0.00           O+0
HETATM   51  P   UNK     0      -5.962   7.307   0.000  0.00  0.00           P+0
HETATM   52  O   UNK     0      -5.416   8.747   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -6.508   5.867   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -7.402   7.853   0.000  0.00  0.00           O+0
HETATM   55  N   UNK     0       0.531   8.726   0.000  0.00  0.00           N+0
HETATM   56  C   UNK     0       1.505   7.533   0.000  0.00  0.00           C+0
HETATM   57  N   UNK     0       2.940   8.091   0.000  0.00  0.00           N+0
HETATM   58  C   UNK     0       2.853   9.629   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       1.364  10.021   0.000  0.00  0.00           C+0
HETATM   60  N   UNK     0       0.959  11.507   0.000  0.00  0.00           N+0
HETATM   61  C   UNK     0       2.043  12.600   0.000  0.00  0.00           C+0
HETATM   62  N   UNK     0       3.532  12.208   0.000  0.00  0.00           N+0
HETATM   63  C   UNK     0       3.938  10.723   0.000  0.00  0.00           C+0
HETATM   64  N   UNK     0       5.427  10.330   0.000  0.00  0.00           N+0
HETATM   65  C   UNK     0     -39.655   8.713   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0     -41.175   8.465   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0     -41.881   9.834   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0     -43.402  10.069   0.000  0.00  0.00           O+0
HETATM   69  H   UNK     0     -40.644   9.422   0.000  0.00  0.00           H+0
HETATM   70  H   UNK     0     -14.489   7.385   0.000  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.598  10.755   0.000  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.154   7.297   0.000  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.544   6.327   0.000  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   67   69                                             
CONECT    7    6    8   65                                                  
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   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30   70                                             
CONECT   29   28                                                            
CONECT   30   28   31   32   33                                             
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   30   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37   38                                             
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   35   39                                                       
CONECT   39   38   40   41   42                                             
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   39   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45   49   71                                             
CONECT   45   44   46                                                       
CONECT   46   45   47   55   72                                             
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   44   50   73                                             
CONECT   50   49   51                                                       
CONECT   51   50   52   53   54                                             
CONECT   52   51                                                            
CONECT   53   51                                                            
CONECT   54   51                                                            
CONECT   55   46   56   59                                                  
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59   63                                                  
CONECT   59   58   55   60                                                  
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   58   64                                                  
CONECT   64   63                                                            
CONECT   65    7   66                                                       
CONECT   66   65   67                                                       
CONECT   67   66    6   68                                                  
CONECT   68   67                                                            
CONECT   69    6                                                            
CONECT   70   28                                                            
CONECT   71   44                                                            
CONECT   72   46                                                            
CONECT   73   49                                                            
MASTER        0    0    0    0    0    0    0    0   73    0  152    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₉H₆₄N₇O₁₈P₃S

Average Mass

1043.9480 Da

Monoisotopic Mass

1043.32414 Da

IUPAC Name

{[(2R,3R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-2,2-dimethyl-3-[(2-{[2-({8-[(2S)-3-oxo-2-(pent-2-en-1-yl)cyclopentyl]octanoyl}sulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

Traditional Name

[(2R,3R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[({hydroxy[hydroxy(3R)-3-hydroxy-2,2-dimethyl-3-[(2-{[2-({8-[(2S)-3-oxo-2-(pent-2-en-1-yl)cyclopentyl]octanoyl}sulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propoxyphosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid

CAS Registry Number

Not Available

SMILES

[H][C@](O)(C(=O)NCCC(=O)NCCSC(=O)CCCCCCCC1CCC(=O)[C@@]1([H])CC=CCC)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@]([H])(C(O)[C@@]1([H])OP(O)(O)=O)N1C=NC2=C1N=CN=C2N

InChI Identifier

InChI=1S/C39H64N7O18P3S/c1-4-5-9-13-26-25(15-16-27(26)47)12-10-7-6-8-11-14-30(49)68-20-19-41-29(48)17-18-42-37(52)34(51)39(2,3)22-61-67(58,59)64-66(56,57)60-21-28-33(63-65(53,54)55)32(50)38(62-28)46-24-45-31-35(40)43-23-44-36(31)46/h5,9,23-26,28,32-34,38,50-51H,4,6-8,10-22H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/t25?,26-,28+,32?,33-,34-,38+/m0/s1

InChI Key

JZIQDJLBFKTBAK-XKKFOYRFSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Anas platyrhynchos	FooDB	FooDB
Anatidae	FooDB	FooDB
Anser anser	FooDB	FooDB
Bison bison	FooDB	FooDB
Bos taurus	FooDB	FooDB
Bos taurus X Bison bison	FooDB	FooDB
Bubalus bubalis	FooDB	FooDB
Capra aegagrus hircus	FooDB	FooDB
Cervidae	FooDB	FooDB
Cervus canadensis	FooDB	FooDB
Columba	FooDB	FooDB
Columbidae	FooDB	FooDB
Dromaius novaehollandiae	FooDB	FooDB
Equus caballus	FooDB	FooDB
Gallus gallus	FooDB	FooDB
Lagopus muta	FooDB	FooDB
Leporidae	FooDB	FooDB
Lepus timidus	FooDB	FooDB
Melanitta fusca	FooDB	FooDB
Meleagris gallopavo	FooDB	FooDB
Numida meleagris	FooDB	FooDB
Odocoileus	FooDB	FooDB
Oryctolagus	FooDB	FooDB
Ovis aries	FooDB	FooDB
Phasianidae	FooDB	FooDB
Phasianus colchicus	FooDB	FooDB
Struthio camelus	FooDB	FooDB
Sus scrofa	FooDB	FooDB
Sus scrofa domestica	FooDB	FooDB

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2,3,4-saturated fatty acyl coas. These are acyl-CoAs carrying a 2,3,4-saturated fatty acyl chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl thioesters

Direct Parent

2,3,4-saturated fatty 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
Medium-chain fatty acid
Monoalkyl phosphate
Hydroxy fatty acid
Aminopyrimidine
Thia fatty acid
Fatty acid
Imidolactam
Pyrimidine
Alkyl phosphate
Organic phosphoric acid derivative
N-substituted imidazole
Phosphoric acid ester
Monosaccharide
N-acyl-amine
Fatty amide
Tetrahydrofuran
Heteroaromatic compound
Azole
Imidazole
Amino acid
Carboxamide group
Amino acid or derivatives
Carbothioic s-ester
Secondary alcohol
Thiocarboxylic acid ester
Secondary carboxylic acid amide
Sulfenyl compound
Organoheterocyclic compound
Thiocarboxylic acid or derivatives
Azacycle
Oxacycle
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organic oxygen compound
Primary amine
Hydrocarbon derivative
Carbonyl group
Organosulfur compound
Organopnictogen compound
Organic oxide
Organooxygen compound
Organonitrogen compound
Amine
Organic nitrogen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

omega-carboxyacyl-CoA (CHEBI:34528 )

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source
logP	1.99	ALOGPS
logP	-1.7	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	0.83	ChemAxon
pKa (Strongest Basic)	4.95	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	380.7 Å²	ChemAxon
Rotatable Bond Count	31	ChemAxon
Refractivity	245.73 m³·mol⁻¹	ChemAxon
Polarizability	101.6 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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB027897

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for OPC8-CoA (NP0091132)

MOL for NP0091132 (OPC8-CoA)

3D MOL for NP0091132 (OPC8-CoA)

3D SDF for NP0091132 (OPC8-CoA)

3D-SDF for NP0091132 (OPC8-CoA)

PDB for NP0091132 (OPC8-CoA)

3D PDB for NP0091132 (OPC8-CoA)

SMILES for NP0091132 (OPC8-CoA)

INCHI for NP0091132 (OPC8-CoA)

Structure for NP0091132 (OPC8-CoA)

3D Structure for NP0091132 (OPC8-CoA)