NP-MRD: Showing NP-Card for Digonazole (NP0069821)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-04-28 15:09:06 UTC

Updated at

2022-04-28 15:09:06 UTC

NP-MRD ID

NP0069821

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Digonazole

Description

(1S,3R,4S,5S)-3,4,5-trihydroxy-1-{2-[(1,3-oxazol-5-yl)methyl]-1,3-oxazol-4-yl}hexyl henicosanoate belongs to the class of organic compounds known as 2,4-disubstituted oxazoles. 2,4-Disubstituted oxazoles are compounds containing an oxazole ring substituted at positions 2 and 4 only. Oxazole is a five-membered aromatic heterocycle with one oxygen, one nitrogen, and three carbon atoms. Isomers include 1,2-oxazole and 1,3-oxazole. Digonazole is found in Jaspis digonexea. Based on a literature review very few articles have been published on (1S,3R,4S,5S)-3,4,5-trihydroxy-1-{2-[(1,3-oxazol-5-yl)methyl]-1,3-oxazol-4-yl}hexyl henicosanoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282217092D          

 43 44  0  0  1  0            999 V2000
    6.2164  -12.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1739  -11.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9444  -11.3929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4630  -12.0345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0131  -12.7260    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2869  -11.9921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6621  -11.2573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2882  -10.5219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8721   -9.9391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6069  -10.3143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4771  -11.1290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5747  -13.0304    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8048  -12.7340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1632  -13.2526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2915  -14.0676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3933  -12.9563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7516  -13.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9817  -13.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3401  -13.6972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5702  -13.4008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0715  -13.9194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8414  -13.6231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4830  -14.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2529  -13.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8946  -14.3639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6645  -14.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3061  -14.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0760  -14.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7177  -14.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4876  -14.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1292  -15.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8991  -14.7344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5408  -15.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3107  -14.9566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9523  -15.4753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7031  -13.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4730  -14.1417    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6013  -14.9566    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3713  -15.2530    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0129  -14.7344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4996  -16.0679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9597  -15.4753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1146  -13.6231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  7 11  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 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  1  0  0  0  0
 22 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  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 12 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  6  0  0  0
 38 42  1  6  0  0  0
 37 43  1  1  0  0  0
M  END

     RDKit          3D

101102  0  0  0  0  0  0  0  0999 V2000
   11.3675    1.1519   -2.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4314    0.2966   -0.8026 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9819    0.0682   -0.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4118    1.4115   -0.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9289    1.3587    0.3993 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8602    0.5783    1.6428 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6126    0.4372    2.3876 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3878   -0.1463    1.8228 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7056    0.5963    0.7376 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4794   -0.0074    0.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2777   -0.2339    0.9462 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2415   -1.0964    2.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6674   -2.4786    2.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1199   -3.5888    1.3622 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1297   -3.7398   -0.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4107   -2.8979   -1.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0804   -2.8874   -0.8626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7935   -2.0677   -1.8811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4353   -0.6283   -1.8621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2240    0.1339   -2.9364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6809   -0.0249   -2.6984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3794   -0.5269   -3.6088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2349    0.3666   -1.5126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6688    0.2173   -1.2502 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8334   -0.7934   -0.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1355   -1.2297    0.3173 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7607   -2.2547    1.3070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9417   -0.2978    1.1649 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4915    0.7077    0.4415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1047   -1.0498    1.8328 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.0562   -1.5809    0.7857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8084   -0.1714    2.6490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2177    1.5549   -0.9935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7690    2.3861    0.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4393    3.5048   -0.0663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2936    3.4721   -1.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2116    4.6152   -1.4232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4835    4.4771   -0.6790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5984    3.8158   -1.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5172    3.9281   -0.1475 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9789    4.6365    0.8469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7537    4.9541    0.4996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1647    2.2807   -1.6400 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3497    1.0948   -2.5297 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5850    2.1950   -1.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0776    0.7051   -2.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8391   -0.7093   -0.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9770    0.7999    0.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4167   -0.3628   -1.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9607   -0.6615    0.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9283    1.9392    0.7758 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3980    2.0865   -0.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6011    2.3812    0.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4771    0.8270   -0.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6012    1.0814    2.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3482   -0.4448    1.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3144    1.5092    2.7079 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8534   -0.0066    3.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6683   -0.4015    2.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6804   -1.1984    1.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4218    0.8320   -0.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4146    1.6470    1.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8061   -0.9106   -0.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1714    0.7034   -0.6925 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3954   -0.3164    0.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0403    0.8407    1.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4974   -0.5192    3.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0668   -1.1795    2.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5377   -2.8167    3.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8259   -2.5625    2.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0580   -3.7917    1.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6206   -4.5680    1.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2198   -3.7799   -0.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8013   -4.8293   -0.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5837   -3.4178   -2.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7872   -1.8960   -1.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3670   -2.5819    0.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4161   -3.9535   -1.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9013   -2.1483   -1.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5018   -2.4716   -2.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6706   -0.1520   -0.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6228   -0.4780   -2.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9656   -0.2169   -3.9340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0057    1.2250   -2.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0832   -0.1900   -2.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2403   -0.3916    0.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2877   -1.7488   -0.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7052   -1.7398   -0.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3034   -3.0564    1.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3278    0.0549    2.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7853    0.3411   -0.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6893   -1.8977    2.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5632   -2.3171    0.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9250   -2.0107    1.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4018   -0.7142    0.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5037    0.2492    2.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0224    2.1840    0.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7411    5.5658   -1.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3556    4.7139   -2.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6910    3.2982   -2.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4500    4.9190    1.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 24 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 36 43  2  0
 43 33  1  0
 42 38  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  2 47  1  0
  2 48  1  0
  3 49  1  0
  3 50  1  0
  4 51  1  0
  4 52  1  0
  5 53  1  0
  5 54  1  0
  6 55  1  0
  6 56  1  0
  7 57  1  0
  7 58  1  0
  8 59  1  0
  8 60  1  0
  9 61  1  0
  9 62  1  0
 10 63  1  0
 10 64  1  0
 11 65  1  0
 11 66  1  0
 12 67  1  0
 12 68  1  0
 13 69  1  0
 13 70  1  0
 14 71  1  0
 14 72  1  0
 15 73  1  0
 15 74  1  0
 16 75  1  0
 16 76  1  0
 17 77  1  0
 17 78  1  0
 18 79  1  0
 18 80  1  0
 19 81  1  0
 19 82  1  0
 20 83  1  0
 20 84  1  0
 24 85  1  6
 25 86  1  0
 25 87  1  0
 26 88  1  6
 27 89  1  0
 28 90  1  1
 29 91  1  0
 30 92  1  1
 31 93  1  0
 31 94  1  0
 31 95  1  0
 32 96  1  0
 34 97  1  0
 37 98  1  0
 37 99  1  0
 39100  1  0
 41101  1  0
M  END


  Mrv1652304282217092D          

 43 44  0  0  1  0            999 V2000
    6.2164  -12.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1739  -11.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9444  -11.3929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4630  -12.0345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0131  -12.7260    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2869  -11.9921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6621  -11.2573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2882  -10.5219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8721   -9.9391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6069  -10.3143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4771  -11.1290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5747  -13.0304    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8048  -12.7340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1632  -13.2526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2915  -14.0676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3933  -12.9563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7516  -13.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9817  -13.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3401  -13.6972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5702  -13.4008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0715  -13.9194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8414  -13.6231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4830  -14.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2529  -13.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8946  -14.3639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6645  -14.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3061  -14.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0760  -14.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7177  -14.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4876  -14.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1292  -15.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8991  -14.7344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5408  -15.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3107  -14.9566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9523  -15.4753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7031  -13.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4730  -14.1417    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6013  -14.9566    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3713  -15.2530    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0129  -14.7344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4996  -16.0679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9597  -15.4753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1146  -13.6231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  7 11  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 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  1  0  0  0  0
 22 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  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 12 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  6  0  0  0
 38 42  1  6  0  0  0
 37 43  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0069821

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](C[C@@H](O)[C@@H](O)[C@H](C)O)C1=COC(CC2=CN=CO2)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C34H58N2O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-33(39)43-31(23-30(38)34(40)27(2)37)29-25-41-32(36-29)22-28-24-35-26-42-28/h24-27,30-31,34,37-38,40H,3-23H2,1-2H3/t27-,30+,31-,34-/m0/s1

> <INCHI_KEY>
UTUBLIPCJHOMFB-OBSQGUSWSA-N

> <FORMULA>
C34H58N2O7

> <MOLECULAR_WEIGHT>
606.845

> <EXACT_MASS>
606.424402216

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_POLARIZABILITY>
73.37882002157909

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3R,4S,5S)-3,4,5-trihydroxy-1-{2-[(1,3-oxazol-5-yl)methyl]-1,3-oxazol-4-yl}hexyl henicosanoate

> <ALOGPS_LOGP>
7.01

> <JCHEM_LOGP>
6.930172764999997

> <ALOGPS_LOGS>
-5.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.71569873853175

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.153707784821162

> <JCHEM_PKA_STRONGEST_BASIC>
0.7575871157184711

> <JCHEM_POLAR_SURFACE_AREA>
139.05

> <JCHEM_REFRACTIVITY>
166.65380000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
28

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.50e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,4S,5S)-3,4,5-trihydroxy-1-[2-(1,3-oxazol-5-ylmethyl)-1,3-oxazol-4-yl]hexyl henicosanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      11.604 -23.355   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.525 -21.817   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      12.963 -21.267   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      13.931 -22.464   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      13.091 -23.755   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      15.469 -22.385   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.169 -21.014   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.471 -19.641   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      16.561 -18.553   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      17.933 -19.253   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      17.691 -20.774   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      10.406 -24.323   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       8.969 -23.770   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       7.771 -24.738   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       8.011 -26.260   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       6.334 -24.185   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.136 -25.153   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.699 -24.600   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.502 -25.568   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.064 -25.015   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.133 -25.983   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.571 -25.430   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.768 -26.398   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.205 -25.845   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.403 -26.813   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.840 -26.260   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -8.038 -27.228   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -9.475 -26.674   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -10.673 -27.642   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -12.110 -27.089   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -13.308 -28.057   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -14.745 -27.504   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -15.943 -28.472   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -17.380 -27.919   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -18.578 -28.887   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      10.646 -25.845   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      12.083 -26.398   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      12.322 -27.919   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      13.760 -28.472   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      14.957 -27.504   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      13.999 -29.994   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      11.125 -28.887   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      13.281 -25.430   0.000  0.00  0.00           O+0
CONECT    1    2    5   12                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4    1                                                       
CONECT    6    4    7                                                       
CONECT    7    6    8   11                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    7                                                       
CONECT   12    1   13   36                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34                                                            
CONECT   36   12   37                                                       
CONECT   37   36   38   43                                                  
CONECT   38   37   39   42                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   38                                                            
CONECT   43   37                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   88    0
END

View in JSmol

Synonyms

Value	Source
(1S,3R,4S,5S)-3,4,5-Trihydroxy-1-{2-[(1,3-oxazol-5-yl)methyl]-1,3-oxazol-4-yl}hexyl henicosanoic acid	Generator

Chemical Formula

C₃₄H₅₈N₂O₇

Average Mass

606.8450 Da

Monoisotopic Mass

606.42440 Da

IUPAC Name

(1S,3R,4S,5S)-3,4,5-trihydroxy-1-{2-[(1,3-oxazol-5-yl)methyl]-1,3-oxazol-4-yl}hexyl henicosanoate

Traditional Name

(1S,3R,4S,5S)-3,4,5-trihydroxy-1-[2-(1,3-oxazol-5-ylmethyl)-1,3-oxazol-4-yl]hexyl henicosanoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](C[C@@H](O)[C@@H](O)[C@H](C)O)C1=COC(CC2=CN=CO2)=N1

InChI Identifier

InChI=1S/C34H58N2O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-33(39)43-31(23-30(38)34(40)27(2)37)29-25-41-32(36-29)22-28-24-35-26-42-28/h24-27,30-31,34,37-38,40H,3-23H2,1-2H3/t27-,30+,31-,34-/m0/s1

InChI Key

UTUBLIPCJHOMFB-OBSQGUSWSA-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
Jaspis digonexea	-	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2,4-disubstituted oxazoles. 2,4-Disubstituted oxazoles are compounds containing an oxazole ring substituted at positions 2 and 4 only. Oxazole is a five-membered aromatic heterocycle with one oxygen, one nitrogen, and three carbon atoms. Isomers include 1,2-oxazole and 1,3-oxazole.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Oxazoles

Direct Parent

2,4-disubstituted oxazoles

Alternative Parents

Substituents

Fatty acid ester
2,4-disubstituted 1,3-oxazole
Fatty acyl
Heteroaromatic compound
Secondary alcohol
Carboxylic acid ester
Oxacycle
Azacycle
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

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	7.01	ALOGPS
logP	6.93	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	13.15	ChemAxon
pKa (Strongest Basic)	0.76	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	139.05 Å²	ChemAxon
Rotatable Bond Count	28	ChemAxon
Refractivity	166.65 m³·mol⁻¹	ChemAxon
Polarizability	73.38 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

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

162907067

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Digonazole (NP0069821)

MOL for NP0069821 (Digonazole)

3D MOL for NP0069821 (Digonazole)

3D SDF for NP0069821 (Digonazole)

3D-SDF for NP0069821 (Digonazole)

PDB for NP0069821 (Digonazole)

3D PDB for NP0069821 (Digonazole)

SMILES for NP0069821 (Digonazole)

INCHI for NP0069821 (Digonazole)

Structure for NP0069821 (Digonazole)

3D Structure for NP0069821 (Digonazole)