NP-MRD: Showing NP-Card for (14e)-9-{[4-(dimethylamino)-3-hydroxy-5-{[4-hydroxy-4,6-dimethyl-5-(propanoyloxy)oxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-13-hydroxy-8-methoxy-3,12-dimethyl-5-oxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-7-yl propanoate (NP0283226)

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Record Information

Version

2.0

Created at

2022-09-09 10:23:52 UTC

Updated at

2022-09-09 10:23:52 UTC

NP-MRD ID

NP0283226

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(14e)-9-{[4-(dimethylamino)-3-hydroxy-5-{[4-hydroxy-4,6-dimethyl-5-(propanoyloxy)oxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-13-hydroxy-8-methoxy-3,12-dimethyl-5-oxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-7-yl propanoate

Description

Maridomycin III belongs to the class of organic compounds known as aminoglycosides. These are molecules or a portion of a molecule composed of amino-modified sugars. (14e)-9-{[4-(dimethylamino)-3-hydroxy-5-{[4-hydroxy-4,6-dimethyl-5-(propanoyloxy)oxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-13-hydroxy-8-methoxy-3,12-dimethyl-5-oxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-7-yl propanoate is found in Streptomyces hygroscopicus. (14e)-9-{[4-(dimethylamino)-3-hydroxy-5-{[4-hydroxy-4,6-dimethyl-5-(propanoyloxy)oxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-13-hydroxy-8-methoxy-3,12-dimethyl-5-oxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-7-yl propanoate was first documented in 1983 (PMID: 6363373). Based on a literature review very few articles have been published on Maridomycin III.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092212232D          

 58 61  0  0  0  0            999 V2000
    3.8827   -3.6477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2433   -2.9057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7810   -2.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7889   -2.5875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1416   -1.4804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6793   -0.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8564   -0.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4958   -1.5978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9581   -2.2811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6729   -1.6566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2106   -0.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5712   -0.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3877   -1.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0746   -0.3487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5369    0.3346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2860    0.3933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1089    0.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4695    1.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2924    1.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7547    0.5695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6530    1.9948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1907    2.6781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4759    2.0535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9382    1.3702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7611    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1217    2.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6594    2.8543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5776    0.6282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3784    0.4298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9506    1.0240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7221    1.8168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2943    2.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0658    3.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0951    2.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6674    2.8069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4388    3.5996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6381    3.7980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4095    4.5907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6685    4.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9237    5.2575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9818    5.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7532    5.9777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9525    6.1762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3802    5.5819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7239    6.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9232    7.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7826    4.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3548    5.5808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0111    4.1938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3236    1.4199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1244    1.2214    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3530    0.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6967    1.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7514    0.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9799    0.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0399   -0.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8628    0.0036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3251   -0.6797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  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
 24 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
 32 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
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 41 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 36 49  1  0  0  0  0
 34 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 50 54  1  0  0  0  0
 30 54  1  0  0  0  0
 54 55  1  0  0  0  0
 28 56  1  0  0  0  0
  6 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
M  END

     RDKit          3D

125128  0  0  0  0  0  0  0  0999 V2000
    4.4520   -5.8138   -0.8412 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4469   -4.8016   -1.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2312   -3.7130   -0.3987 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6040   -3.8934    0.6747 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7202   -2.4254   -0.6122 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5391   -1.3645    0.3077 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9235   -0.8767    0.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9267   -1.9388    0.8484 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5597   -3.0797    1.1712 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2482   -1.6345    0.6632 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8912   -1.1699   -0.4807 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0103   -1.1000   -1.7140 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7116    0.0557   -0.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1067    1.1698    0.4976 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2512    1.8671    1.1431 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4044    2.4080    0.0088 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8987    3.6958    0.4415 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7110    4.2454    0.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4868    3.6876   -0.2822 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7988    2.8984   -1.3701 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6702    2.9134    0.7418 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8361    3.5746    2.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2164    2.8044    0.4020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5661    1.7218    1.1870 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3651    2.3764    1.9076 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7327    3.5156    2.7425 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0578    3.3051    3.9163 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9545    0.6031    0.4362 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8167    1.0376   -0.2154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3570    0.4369    0.1346 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3360    1.2585    0.6859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4239    0.5909    1.1413 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9627   -0.3480    2.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0750   -0.2050    0.0647 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4491   -0.0107    0.0104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0952   -1.2092    0.2286 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8898   -1.1878    1.5326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1905   -1.9153    1.2399 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.9817   -2.1173    2.5173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8062   -3.1299    0.6722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9283   -1.0137    0.2732 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.2265   -1.3820    0.0093 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3797   -0.7218    0.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2768    0.3717    0.8974 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7524   -1.1981   -0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8054   -0.2273    0.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0507   -0.7661   -0.9091 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6907   -0.9738   -2.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9047   -1.5805   -0.8451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3969    0.0641   -1.2418 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6010    1.4280   -1.6934 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0390    1.6037   -1.8747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0362    1.5870   -3.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9348   -0.2973   -1.0626 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2567    0.0425   -2.2145 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7452    0.4033   -1.2101 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2295   -6.8407   -1.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4234   -5.8031    0.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4842   -5.5601   -1.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5232   -5.3550   -1.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8573   -4.4309   -2.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9666   -1.6824    1.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2125   -0.1750   -0.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9312   -0.2857    1.5997 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6336   -2.0027   -0.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7660   -0.0615   -1.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6137   -1.4589   -2.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1717   -1.7900   -1.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6928   -0.2676    0.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9713    0.4423   -1.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3115    0.9225    1.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0773    2.4991   -0.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6759    4.3389    0.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5528    5.2686    0.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250    4.5304   -0.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9156    1.9798   -1.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1776    1.9411    0.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3010    4.5327    2.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9221    3.7685    2.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5320    2.8651    2.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7894    3.8259    0.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0341    2.7322   -0.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2278    1.3949    2.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7774    2.8078    1.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7436    1.6256    2.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7431    4.5580    2.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5698   -0.1403    1.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1381   -0.3304    0.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2091    1.2622    1.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7972   -0.5638    2.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6559   -1.3348    1.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1039    0.0717    2.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309092212232D          

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 57 58  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0283226

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(=O)OC1C(C)OC(CC1(C)O)OC1C(C)OC(OC2C(CC=O)CC(C)C(O)\C=C\C3OC3CC(C)OC(=O)CC(OC(=O)CC)C2OC)C(O)C1N(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C41H67NO16/c1-11-30(45)55-29-19-32(47)51-22(4)18-28-27(54-28)14-13-26(44)21(3)17-25(15-16-43)37(38(29)50-10)58-40-35(48)34(42(8)9)36(23(5)53-40)57-33-20-41(7,49)39(24(6)52-33)56-31(46)12-2/h13-14,16,21-29,33-40,44,48-49H,11-12,15,17-20H2,1-10H3/b14-13+

> <INCHI_KEY>
FFXJTOKFQATYBI-BUHFOSPRSA-N

> <FORMULA>
C41H67NO16

> <MOLECULAR_WEIGHT>
829.978

> <EXACT_MASS>
829.445985081

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
125

> <JCHEM_AVERAGE_POLARIZABILITY>
88.1130247646745

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(14E)-9-{[4-(dimethylamino)-3-hydroxy-5-{[4-hydroxy-4,6-dimethyl-5-(propanoyloxy)oxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-13-hydroxy-8-methoxy-3,12-dimethyl-5-oxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-7-yl propanoate

> <JCHEM_LOGP>
2.330440759333335

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.756720699444092

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.703734735365277

> <JCHEM_PKA_STRONGEST_BASIC>
7.89522806933184

> <JCHEM_POLAR_SURFACE_AREA>
218.57999999999998

> <JCHEM_REFRACTIVITY>
204.71750000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(14E)-9-{[4-(dimethylamino)-3-hydroxy-5-{[4-hydroxy-4,6-dimethyl-5-(propanoyloxy)oxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-13-hydroxy-8-methoxy-3,12-dimethyl-5-oxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-7-yl propanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0       7.248  -6.809   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.921  -5.424   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.058  -4.149   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       5.206  -4.830   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       7.731  -2.763   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       6.868  -1.488   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.332  -1.598   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.659  -2.983   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       5.522  -4.258   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       3.123  -3.092   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.260  -1.817   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.933  -0.432   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.724  -1.926   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.139  -0.651   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.002   0.625   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.534   0.734   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.070   0.844   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.743   2.229   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.279   2.339   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       5.142   1.063   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       4.952   3.724   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.089   4.999   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.488   3.833   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.351   2.558   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.887   2.667   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.561   4.052   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       8.698   5.328   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       6.678   1.173   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       8.173   0.802   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       9.241   1.912   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       8.815   3.391   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       9.883   4.501   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.456   5.980   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      11.378   4.130   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      12.446   5.239   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      12.019   6.719   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      10.524   7.090   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      10.098   8.569   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.715   7.892   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       9.191   9.814   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      11.166   9.679   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      10.739  11.158   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       9.245  11.529   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       8.176  10.420   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       8.818  13.009   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       7.323  13.379   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      12.661   9.308   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      13.729  10.418   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      13.087   7.829   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      11.804   2.650   0.000  0.00  0.00           C+0
HETATM   51  N   UNK     0      13.299   2.280   0.000  0.00  0.00           N+0
HETATM   52  C   UNK     0      13.726   0.800   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      14.367   3.389   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      10.736   1.541   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      11.163   0.061   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       7.541  -0.103   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0       9.077   0.007   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0       9.940  -1.269   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   56                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14   16                                                       
CONECT   16   15   14   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   28                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28   24   29   56                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   54                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   50                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   49                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   40   41                                             
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   38   42   47                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45                                                            
CONECT   47   41   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   36                                                       
CONECT   50   34   51   54                                                  
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51                                                            
CONECT   54   50   30   55                                                  
CONECT   55   54                                                            
CONECT   56   28    6   57                                                  
CONECT   57   56   58                                                       
CONECT   58   57                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  122    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₁H₆₇NO₁₆

Average Mass

829.9780 Da

Monoisotopic Mass

829.44599 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCC(=O)OC1C(C)OC(CC1(C)O)OC1C(C)OC(OC2C(CC=O)CC(C)C(O)\C=C\C3OC3CC(C)OC(=O)CC(OC(=O)CC)C2OC)C(O)C1N(C)C

InChI Identifier

InChI=1S/C41H67NO16/c1-11-30(45)55-29-19-32(47)51-22(4)18-28-27(54-28)14-13-26(44)21(3)17-25(15-16-43)37(38(29)50-10)58-40-35(48)34(42(8)9)36(23(5)53-40)57-33-20-41(7,49)39(24(6)52-33)56-31(46)12-2/h13-14,16,21-29,33-40,44,48-49H,11-12,15,17-20H2,1-10H3/b14-13+

InChI Key

FFXJTOKFQATYBI-BUHFOSPRSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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 hygroscopicus	LOTUS Database	35616633

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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00018001

Chemspider ID

4940723

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6436045

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Uyeda M, Kubota K, Miyamura S, Shibata M: Microbial transformation of maridomycin III by Serratia marcescens. J Antibiot (Tokyo). 1983 Dec;36(12):1722-8. doi: 10.7164/antibiotics.36.1722. [PubMed:6363373 ]
LOTUS database [Link]

Showing NP-Card for (14e)-9-{[4-(dimethylamino)-3-hydroxy-5-{[4-hydroxy-4,6-dimethyl-5-(propanoyloxy)oxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-13-hydroxy-8-methoxy-3,12-dimethyl-5-oxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-7-yl propanoate (NP0283226)

MOL for NP0283226 ((14e)-9-{[4-(dimethylamino)-3-hydroxy-5-{[4-hydroxy-4,6-dimethyl-5-(propanoyloxy)oxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-13-hydroxy-8-methoxy-3,12-dimethyl-5-oxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-7-yl propanoate)

3D MOL for NP0283226 ((14e)-9-{[4-(dimethylamino)-3-hydroxy-5-{[4-hydroxy-4,6-dimethyl-5-(propanoyloxy)oxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-13-hydroxy-8-methoxy-3,12-dimethyl-5-oxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-7-yl propanoate)

3D SDF for NP0283226 ((14e)-9-{[4-(dimethylamino)-3-hydroxy-5-{[4-hydroxy-4,6-dimethyl-5-(propanoyloxy)oxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-13-hydroxy-8-methoxy-3,12-dimethyl-5-oxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-7-yl propanoate)

3D-SDF for NP0283226 ((14e)-9-{[4-(dimethylamino)-3-hydroxy-5-{[4-hydroxy-4,6-dimethyl-5-(propanoyloxy)oxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-13-hydroxy-8-methoxy-3,12-dimethyl-5-oxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-7-yl propanoate)

PDB for NP0283226 ((14e)-9-{[4-(dimethylamino)-3-hydroxy-5-{[4-hydroxy-4,6-dimethyl-5-(propanoyloxy)oxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-13-hydroxy-8-methoxy-3,12-dimethyl-5-oxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-7-yl propanoate)

3D PDB for NP0283226 ((14e)-9-{[4-(dimethylamino)-3-hydroxy-5-{[4-hydroxy-4,6-dimethyl-5-(propanoyloxy)oxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-13-hydroxy-8-methoxy-3,12-dimethyl-5-oxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-7-yl propanoate)

SMILES for NP0283226 ((14e)-9-{[4-(dimethylamino)-3-hydroxy-5-{[4-hydroxy-4,6-dimethyl-5-(propanoyloxy)oxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-13-hydroxy-8-methoxy-3,12-dimethyl-5-oxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-7-yl propanoate)

INCHI for NP0283226 ((14e)-9-{[4-(dimethylamino)-3-hydroxy-5-{[4-hydroxy-4,6-dimethyl-5-(propanoyloxy)oxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-13-hydroxy-8-methoxy-3,12-dimethyl-5-oxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-7-yl propanoate)

Structure for NP0283226 ((14e)-9-{[4-(dimethylamino)-3-hydroxy-5-{[4-hydroxy-4,6-dimethyl-5-(propanoyloxy)oxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-13-hydroxy-8-methoxy-3,12-dimethyl-5-oxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-7-yl propanoate)

3D Structure for NP0283226 ((14e)-9-{[4-(dimethylamino)-3-hydroxy-5-{[4-hydroxy-4,6-dimethyl-5-(propanoyloxy)oxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-13-hydroxy-8-methoxy-3,12-dimethyl-5-oxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-7-yl propanoate)