NP-MRD: Showing NP-Card for 4''-Deacyl-deltamycin (NP0062191)

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Record Information

Version

2.0

Created at

2022-04-28 06:50:55 UTC

Updated at

2022-04-28 06:50:55 UTC

NP-MRD ID

NP0062191

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4''-Deacyl-deltamycin

Description

(1S,3R,7R,8R,9S,10R,12S,14E,16R)-9-{[(2S,3R,4S,5S,6R)-5-{[(2R,4S,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy}-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-8-methoxy-3,12-dimethyl-5,13-dioxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]Heptadec-14-en-7-yl acetate belongs to the class of organic compounds known as aminoglycosides. These are molecules or a portion of a molecule composed of amino-modified sugars. 4''-Deacyl-deltamycin is found in Streptomyces halstedii subsp. deltae. Based on a literature review very few articles have been published on (1S,3R,7R,8R,9S,10R,12S,14E,16R)-9-{[(2S,3R,4S,5S,6R)-5-{[(2R,4S,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy}-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-8-methoxy-3,12-dimethyl-5,13-dioxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]Heptadec-14-en-7-yl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282208502D          

 53 56  0  0  1  0            999 V2000
    0.4796   -1.7054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1411   -1.2126    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8027   -0.7197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7067    0.0997    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3683    0.5925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1259    0.2660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7875    0.7589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2220   -0.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9796   -0.8799    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0756   -1.6993    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8333   -2.0258    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9293   -2.8452    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2677   -3.3381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5101   -3.0115    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8485   -3.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9445   -4.3238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0909   -3.1779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9948   -2.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2372   -2.0320    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4140   -2.1922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6869   -3.1717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7830   -3.9911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5406   -4.3176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4949   -1.5329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2525   -1.8595    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9141   -1.3666    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6717   -1.6931    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7678   -2.5125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1062   -3.0054    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3485   -2.6789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2022   -3.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5254   -2.8390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6214   -3.6584    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3791   -3.9850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4751   -4.8043    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8135   -5.2972    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0559   -4.9707    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9598   -4.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7031   -5.7165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2403   -5.0953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9095   -6.1166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2327   -5.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3333   -1.2003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0910   -1.5268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2373   -0.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8181   -0.5472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7372   -1.2064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5421   -1.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6412   -0.3870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5452    0.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1241    1.1419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2068    0.9252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9491    0.4262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  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  2  0  0  0  0
 18 19  1  0  0  0  0
 19  1  1  1  0  0  0
  2 19  1  0  0  0  0
 14 20  1  1  0  0  0
 12 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 11 24  1  1  0  0  0
 25 24  1  1  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
 25 30  1  0  0  0  0
 29 31  1  1  0  0  0
 28 32  1  6  0  0  0
 33 32  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 33 38  1  0  0  0  0
 37 39  1  6  0  0  0
 37 40  1  1  0  0  0
 36 41  1  6  0  0  0
 35 42  1  1  0  0  0
 27 43  1  6  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 26 46  1  6  0  0  0
 10 47  1  6  0  0  0
 47 48  1  0  0  0  0
  9 49  1  1  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
  4 53  1  1  0  0  0
M  END

     RDKit          3D

112115  0  0  0  0  0  0  0  0999 V2000
   -2.3109    2.6413    0.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6375    1.3635   -0.1457 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0390    0.9330   -1.3205 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1089   -0.2132   -1.0161 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3320    0.1872    0.0676 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0217    0.1846   -0.2491 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6234   -0.8353    0.4637 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0670   -0.4894    1.7085 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0155   -0.0096    2.6495 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1802    0.5501    1.4875 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8634    0.1148    0.3756 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1943   -0.1306    0.5229 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0521    0.7268   -0.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8691   -0.0687   -1.3381 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8577    0.8763   -1.9856 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0611   -0.5784   -2.3691 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6321   -1.1868   -0.6783 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9523   -0.8132   -0.4167 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9124   -1.5678    0.6011 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2802   -2.9248    1.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5429   -1.4629    0.3156 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4236    1.8101    1.0945 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3511    2.8968    0.8603 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6078    4.0893    0.5315 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0686    3.1457    2.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6937    1.4960   -0.1836 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6294    1.6454   -1.2362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8267   -1.4916   -0.6345 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3904   -2.6622   -1.4465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0562   -3.1959   -1.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8942   -2.7951   -1.8066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8806   -1.7317    0.8463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7397   -2.8776    1.2838 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8048   -3.3279    0.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1905   -2.6809    2.6959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2227   -2.5201    3.5489 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5217   -2.6500    3.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4277   -1.7013    3.2942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4305   -0.3188    2.8404 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6787    0.2021    1.8358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1387    0.1677    1.7544 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5613   -0.6253    0.5826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2832    0.2051   -0.4148 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4156    1.6713   -0.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7829    0.1599   -1.7152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5541    0.0715   -2.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2587   -0.7922   -3.0961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4769    0.9960   -1.8158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1048    0.6161   -2.3473 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8776    1.4376   -3.4737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6858    0.8560   -4.7112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4435    1.6219   -5.9506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7113   -0.4124   -4.8380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8234    2.9390    1.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4635    3.4050   -0.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2278    2.6637    0.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4062    1.7772   -1.6662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4642   -0.4481   -1.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0812   -0.1384   -1.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5637   -1.3781    2.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4514   -0.8490    3.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3159    0.7248    2.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5229    0.4932    3.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7884    0.6647    2.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4644    0.0861    1.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4244    1.4436   -0.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7377    1.3833    0.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3436    1.8532   -2.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7018    1.0492   -1.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2240    0.4653   -2.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1716   -0.8708   -2.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6083   -2.0541   -1.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1390   -0.9292    0.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1810   -0.7859    1.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0548   -3.3392    0.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3744   -3.5656    1.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7684   -2.8196    2.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7854    2.0947    1.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2953    4.9463    0.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7216    4.2173    1.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3741    4.1938   -0.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5433    4.1473    1.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4389    3.0681    2.9940 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9367    2.4248    2.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9558    2.3059   -0.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7869    0.7484   -1.5889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8899   -1.2773   -0.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4083   -2.3551   -2.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0865   -3.5362   -1.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1650   -3.9447   -0.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8515   -1.8457    1.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2650   -0.8059    1.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9894   -3.7660    1.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7208   -4.4284    0.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7585   -3.3523    0.9931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0658   -2.7206   -0.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7939   -3.6439    3.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4115   -1.9841    3.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4239    0.3889    3.7622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5830    1.2125    1.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7143   -1.2051    0.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2332   -1.4622    0.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3517   -0.1632   -0.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1519    1.8615    0.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
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 25 83  1  0
 25 84  1  0
 52110  1  0
 52111  1  0
 52112  1  0
M  END


  Mrv1652304282208502D          

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    2.3683    0.5925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3485   -2.6789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2022   -3.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5254   -2.8390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6214   -3.6584    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3791   -3.9850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4751   -4.8043    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8135   -5.2972    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0559   -4.9707    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9598   -4.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7031   -5.7165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2403   -5.0953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9095   -6.1166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2327   -5.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3333   -1.2003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0910   -1.5268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2373   -0.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8181   -0.5472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7372   -1.2064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5421   -1.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6412   -0.3870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5452    0.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1241    1.1419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2068    0.9252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9491    0.4262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  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  2  0  0  0  0
 18 19  1  0  0  0  0
 19  1  1  1  0  0  0
  2 19  1  0  0  0  0
 14 20  1  1  0  0  0
 12 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 11 24  1  1  0  0  0
 25 24  1  1  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
 25 30  1  0  0  0  0
 29 31  1  1  0  0  0
 28 32  1  6  0  0  0
 33 32  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 33 38  1  0  0  0  0
 37 39  1  6  0  0  0
 37 40  1  1  0  0  0
 36 41  1  6  0  0  0
 35 42  1  1  0  0  0
 27 43  1  6  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 26 46  1  6  0  0  0
 10 47  1  6  0  0  0
 47 48  1  0  0  0  0
  9 49  1  1  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
  4 53  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0062191

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@@H]1[C@@H](CC(=O)O[C@H](C)C[C@@H]2O[C@@H]2\C=C\C(=O)[C@@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]1O[C@H](C)[C@@H](O[C@@H]2C[C@](C)(O)[C@@H](O)[C@H](C)O2)[C@H]([C@H]1O)N(C)C)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C37H59NO15/c1-18-14-23(12-13-39)33(34(46-9)27(50-22(5)40)16-28(42)47-19(2)15-26-25(51-26)11-10-24(18)41)53-36-31(43)30(38(7)8)32(20(3)49-36)52-29-17-37(6,45)35(44)21(4)48-29/h10-11,13,18-21,23,25-27,29-36,43-45H,12,14-17H2,1-9H3/b11-10+/t18-,19+,20+,21-,23-,25+,26-,27+,29+,30-,31+,32+,33-,34+,35-,36-,37-/m0/s1

> <INCHI_KEY>
PFJIMDJKARURCB-HQAFEAGXSA-N

> <FORMULA>
C37H59NO15

> <MOLECULAR_WEIGHT>
757.871

> <EXACT_MASS>
757.388470204

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
112

> <JCHEM_AVERAGE_POLARIZABILITY>
78.09584746118286

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3R,7R,8R,9S,10R,12S,14E,16R)-9-{[(2S,3R,4S,5S,6R)-5-{[(2R,4S,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy}-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-8-methoxy-3,12-dimethyl-5,13-dioxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-7-yl acetate

> <ALOGPS_LOGP>
0.73

> <JCHEM_LOGP>
1.077595595000001

> <ALOGPS_LOGS>
-3.06

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.187444269470916

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.554606389230447

> <JCHEM_PKA_STRONGEST_BASIC>
7.195317289031784

> <JCHEM_POLAR_SURFACE_AREA>
209.34999999999997

> <JCHEM_REFRACTIVITY>
185.51770000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.66e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,7R,8R,9S,10R,12S,14E,16R)-9-{[(2S,3R,4S,5S,6R)-5-{[(2R,4S,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy}-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-8-methoxy-3,12-dimethyl-5,13-dioxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-7-yl acetate

> <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  O   UNK     0       0.895  -3.184   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.130  -2.263   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.365  -1.343   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.186   0.186   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       4.421   1.106   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       5.835   0.497   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       7.070   1.417   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       6.014  -1.033   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.429  -1.642   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.608  -3.172   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.022  -3.782   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.201  -5.311   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.966  -6.231   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.552  -5.622   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.317  -6.542   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.496  -8.071   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       3.903  -5.932   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.724  -4.403   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.309  -3.793   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.373  -4.092   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.616  -5.921   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.795  -7.450   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      12.209  -8.060   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      10.257  -2.861   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      11.671  -3.471   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.906  -2.551   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      14.321  -3.161   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      14.500  -4.690   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.265  -5.610   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      11.851  -5.001   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      13.444  -7.140   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      15.914  -5.300   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      16.093  -6.829   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      17.508  -7.439   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      17.687  -8.968   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      16.452  -9.888   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      15.038  -9.279   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      14.858  -7.749   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      14.379 -10.671   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      13.515  -9.511   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      16.631 -11.418   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      19.101  -9.578   0.000  0.00  0.00           C+0
HETATM   43  N   UNK     0      15.556  -2.240   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0      16.970  -2.850   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      15.376  -0.711   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      12.727  -1.021   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       8.843  -2.252   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      10.345  -1.914   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       8.664  -0.722   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       8.484   0.807   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       7.698   2.131   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       9.719   1.727   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       1.772   0.796   0.000  0.00  0.00           C+0
CONECT    1    2   19                                                       
CONECT    2    1    3   19                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   53                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   49                                                  
CONECT   10    9   11   47                                                  
CONECT   11   10   12   24                                                  
CONECT   12   11   13   21                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   20                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18    1    2                                                  
CONECT   20   14                                                            
CONECT   21   12   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24   11   25                                                       
CONECT   25   24   26   30                                                  
CONECT   26   25   27   46                                                  
CONECT   27   26   28   43                                                  
CONECT   28   27   29   32                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29   25                                                       
CONECT   31   29                                                            
CONECT   32   28   33                                                       
CONECT   33   32   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   42                                                  
CONECT   36   35   37   41                                                  
CONECT   37   36   38   39   40                                             
CONECT   38   37   33                                                       
CONECT   39   37                                                            
CONECT   40   37                                                            
CONECT   41   36                                                            
CONECT   42   35                                                            
CONECT   43   27   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   26                                                            
CONECT   47   10   48                                                       
CONECT   48   47                                                            
CONECT   49    9   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50                                                            
CONECT   53    4                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  112    0
END

View in JSmol

Synonyms

Value	Source
(1S,3R,7R,8R,9S,10R,12S,14E,16R)-9-{[(2S,3R,4S,5S,6R)-5-{[(2R,4S,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy}-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-8-methoxy-3,12-dimethyl-5,13-dioxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-7-yl acetic acid	Generator

Chemical Formula

C₃₇H₅₉NO₁₅

Average Mass

757.8710 Da

Monoisotopic Mass

757.38847 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CO[C@@H]1[C@@H](CC(=O)O[C@H](C)C[C@@H]2O[C@@H]2\C=C\C(=O)[C@@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]1O[C@H](C)[C@@H](O[C@@H]2C[C@](C)(O)[C@@H](O)[C@H](C)O2)[C@H]([C@H]1O)N(C)C)OC(C)=O

InChI Identifier

InChI=1S/C37H59NO15/c1-18-14-23(12-13-39)33(34(46-9)27(50-22(5)40)16-28(42)47-19(2)15-26-25(51-26)11-10-24(18)41)53-36-31(43)30(38(7)8)32(20(3)49-36)52-29-17-37(6,45)35(44)21(4)48-29/h10-11,13,18-21,23,25-27,29-36,43-45H,12,14-17H2,1-9H3/b11-10+/t18-,19+,20+,21-,23-,25+,26-,27+,29+,30-,31+,32+,33-,34+,35-,36-,37-/m0/s1

InChI Key

PFJIMDJKARURCB-HQAFEAGXSA-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
Streptomyces halstedii subsp. deltae	Bacteria	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aminoglycosides. These are molecules or a portion of a molecule composed of amino-modified sugars.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Aminoglycosides

Alternative Parents

Substituents

Aminoglycoside core
O-glycosyl compound
Glycosyl compound
Disaccharide
Oxane
Dicarboxylic acid or derivatives
Tertiary alcohol
Alpha-hydrogen aldehyde
Cyclic ketone
Tertiary aliphatic amine
Tertiary amine
Secondary alcohol
Lactone
Ketone
Carboxylic acid ester
Amino acid or derivatives
1,2-aminoalcohol
Oxacycle
Organoheterocyclic compound
Ether
Oxirane
Dialkyl ether
Carboxylic acid derivative
Acetal
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Carbonyl group
Amine
Aldehyde
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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	0.73	ALOGPS
logP	1.08	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	12.55	ChemAxon
pKa (Strongest Basic)	7.2	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	209.35 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	185.52 m³·mol⁻¹	ChemAxon
Polarizability	78.1 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

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

163102054

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 4''-Deacyl-deltamycin (NP0062191)

MOL for NP0062191 (4''-Deacyl-deltamycin)

3D MOL for NP0062191 (4''-Deacyl-deltamycin)

3D SDF for NP0062191 (4''-Deacyl-deltamycin)

3D-SDF for NP0062191 (4''-Deacyl-deltamycin)

PDB for NP0062191 (4''-Deacyl-deltamycin)

3D PDB for NP0062191 (4''-Deacyl-deltamycin)

SMILES for NP0062191 (4''-Deacyl-deltamycin)

INCHI for NP0062191 (4''-Deacyl-deltamycin)

Structure for NP0062191 (4''-Deacyl-deltamycin)

3D Structure for NP0062191 (4''-Deacyl-deltamycin)