NP-MRD: Showing NP-Card for {6-[(2-{4-[4,11-dihydroxy-9-(2-methylbutanoyl)-1,5,9-triazacyclotridec-4-en-2-yl]phenoxy}-4,5-dihydroxy-6-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 2-methylbutanoate (NP0198230)

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Record Information

Version

1.0

Created at

2022-09-04 16:38:45 UTC

Updated at

2022-09-04 16:38:45 UTC

NP-MRD ID

NP0198230

Secondary Accession Numbers

None

Natural Product Identification

Common Name

{6-[(2-{4-[4,11-dihydroxy-9-(2-methylbutanoyl)-1,5,9-triazacyclotridec-4-en-2-yl]phenoxy}-4,5-dihydroxy-6-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 2-methylbutanoate

Description

{6-[(2-{4-[4,11-Dihydroxy-9-(2-methylbutanoyl)-1,5,9-triazacyclotridec-4-en-2-yl]phenoxy}-4,5-dihydroxy-6-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 2-methylbutanoate belongs to the class of organic compounds known as saccharolipids. Saccharolipids are compounds in which fatty acids are linked directly to a sugar backbone, forming structures that are compatible with membrane bilayers. In the saccharolipids, a sugar substitutes for the glycerol backbone that is present in glycerolipids and glycerophospholipids. The most familiar saccharolipids contain an acylated glucosamine. In contrast to others glycolipids, the fatty acid is not glycosidically linked to the sugar moiety. {6-[(2-{4-[4,11-dihydroxy-9-(2-methylbutanoyl)-1,5,9-triazacyclotridec-4-en-2-yl]phenoxy}-4,5-dihydroxy-6-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 2-methylbutanoate is found in Meehania urticifolia. {6-[(2-{4-[4,11-Dihydroxy-9-(2-methylbutanoyl)-1,5,9-triazacyclotridec-4-en-2-yl]phenoxy}-4,5-dihydroxy-6-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 2-methylbutanoate is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161513512D          

 55 58  0  0  0  0            999 V2000
  -10.2843   -1.8506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5698   -1.4381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8553   -1.8506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8553   -2.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1409   -1.4381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1409   -0.6131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4264   -1.8506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7119   -1.4381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9975   -1.8506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2830   -1.4381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5685   -1.8506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8540   -1.4381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8540   -0.6131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5685   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2830   -0.6131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5685    0.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2830    1.0369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8540    1.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8540    1.8619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1396    0.6244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1396   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4251   -0.6131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7106   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7106    0.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9962    1.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2817    0.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2817   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9962   -0.6131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4328    1.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1969    1.5699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1154    2.3335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3188    3.0350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9381    2.2724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6752    2.7937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4388    2.4814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5501    1.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3137    1.3516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4251    0.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7728    0.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8841   -0.7885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0092    0.3413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3569   -0.1638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5933    0.1485    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9660    1.8567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7296    1.5444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8547    2.6742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0911    2.9865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5070    3.1793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3956    3.9968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5685   -2.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8540   -3.0881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2830   -3.0881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2830   -3.9131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9975   -2.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7119   -3.0881    0.0000 O   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  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 13 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 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  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 29 43  1  0  0  0  0
 37 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 11 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
  9 54  1  0  0  0  0
 54 55  1  0  0  0  0
M  END

     RDKit          3D

116119  0  0  0  0  0  0  0  0999 V2000
   -3.2242    3.6874   -0.9401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3603    2.7276   -0.6738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6638    3.3213   -1.1180 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9844    4.6200   -0.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7666    2.3601   -0.8320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5163    2.0188   -1.7612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8987    1.8971    0.4644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9111    0.9988    0.8203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8822   -0.3241    0.0814 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6843   -0.9278    0.3343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4866   -2.1768   -0.1996 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6380   -2.8798    0.5944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4961   -3.4075    0.0558 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2129   -3.0212    0.7331 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1096   -3.2073   -0.0644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0794   -2.3684   -0.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9832   -1.0812    0.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0770   -0.2471   -0.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0761   -0.6649   -1.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720    0.1159   -1.4672 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4967    1.3706   -0.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8548    1.2649    0.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4952    0.2229    1.3396 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5752    2.2196    1.4530 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9006    2.7496    1.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9754    1.8282    1.5990 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3516    2.1030    1.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6010    2.1617   -0.2680 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4910    3.2196   -0.7094 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6887    3.2892   -1.9701 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1447    4.1701    0.2139 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8098    5.2428   -0.6584 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2995    3.5080    0.9623 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3367    3.0099   -0.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0929    1.2904   -1.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0299   -0.1559   -0.9614 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2065   -0.7419   -1.4995 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8465   -0.8868   -1.6097 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5905   -0.4025   -0.8974 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3688   -0.7859   -1.4845 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9768   -1.9667   -1.5510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0570   -2.7900   -1.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0863   -3.6822    1.9780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9076   -5.0310    1.8131 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6881   -5.7459    2.9235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3950   -5.5713    0.5045 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5727   -6.9745    0.5772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6891   -4.9029    0.1438 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6803   -5.2619    1.0735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8198   -2.8385   -0.4380 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.3450   -2.3129   -1.6180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8378   -2.5625    0.6408 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.4131   -2.9220    1.9125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0990   -1.0841    0.6189 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.4007   -0.6324    1.9266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5667    4.7344   -0.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9124    3.5717   -1.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3848    3.4114   -0.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2032    1.7936   -1.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3759    2.4407    0.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6408    3.5039   -2.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0046    4.5775    0.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2572    4.7056    0.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8994    5.4674   -1.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8825    1.5349    0.6404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9196    0.8196    1.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0368   -0.0830   -1.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0178   -2.0783   -1.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3563   -3.1850   -1.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2771   -1.9460    1.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7429   -0.6793    0.7735 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1292    0.7725    0.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0959    0.4099   -2.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5830    2.0426   -0.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2792    1.9730   -1.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1324    2.5865    2.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0338    3.7429    1.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8948    2.9554    0.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6135    0.7932    1.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0069    1.9913    2.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0171    1.3420    1.6492 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6657    3.0610    1.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4594    4.7207    0.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8713    5.4098   -0.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7432    4.9861   -1.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3134    6.2245   -0.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7973    4.2493    1.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9979    2.6681    1.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1855    3.4759   -1.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2667    1.8883   -0.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3491    3.2683    0.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6974    1.4356   -2.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0930    1.6630   -1.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0386   -0.4338    0.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1790   -1.7348   -1.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004161513512D          

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  9 54  1  0  0  0  0
 54 55  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0198230

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C(=O)OCC1OC(OC2C(O)C(O)C(C)OC2OC2=CC=C(C=C2)C2CC(=O)NCCCN(CC(O)CCN2)C(=O)C(C)CC)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C38H61N3O14/c1-6-20(3)35(49)41-16-8-14-40-28(43)17-26(39-15-13-24(42)18-41)23-9-11-25(12-10-23)53-38-34(32(47)29(44)22(5)52-38)55-37-33(48)31(46)30(45)27(54-37)19-51-36(50)21(4)7-2/h9-12,20-22,24,26-27,29-34,37-39,42,44-48H,6-8,13-19H2,1-5H3,(H,40,43)

> <INCHI_KEY>
LAKJMQZPQITUGL-UHFFFAOYSA-N

> <FORMULA>
C38H61N3O14

> <MOLECULAR_WEIGHT>
783.913

> <EXACT_MASS>
783.415353656

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
116

> <JCHEM_AVERAGE_POLARIZABILITY>
82.77486126141959

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{6-[(4,5-dihydroxy-2-{4-[11-hydroxy-9-(2-methylbutanoyl)-4-oxo-1,5,9-triazacyclotridecan-2-yl]phenoxy}-6-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 2-methylbutanoate

> <ALOGPS_LOGP>
1.02

> <JCHEM_LOGP>
-0.19156243800000114

> <ALOGPS_LOGS>
-2.93

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.719197443966415

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.098239264420236

> <JCHEM_PKA_STRONGEST_BASIC>
6.214041387564826

> <JCHEM_POLAR_SURFACE_AREA>
246.04

> <JCHEM_REFRACTIVITY>
194.24490000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.16e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{6-[(4,5-dihydroxy-2-{4-[11-hydroxy-9-(2-methylbutanoyl)-4-oxo-1,5,9-triazacyclotridecan-2-yl]phenoxy}-6-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 2-methylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0     -19.197  -3.454   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -17.864  -2.684   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -16.530  -3.454   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -16.530  -4.994   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -15.196  -2.684   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0     -15.196  -1.144   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0     -13.863  -3.454   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0     -12.529  -2.684   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -11.195  -3.454   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -9.862  -2.684   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -8.528  -3.454   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -7.194  -2.684   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -7.194  -1.144   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -8.528  -0.374   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -9.862  -1.144   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -8.528   1.166   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -9.862   1.936   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -7.194   1.936   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -7.194   3.476   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -5.861   1.166   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -5.861  -0.374   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -4.527  -1.144   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -3.193  -0.374   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.193   1.166   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.859   1.936   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.526   1.166   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.526  -0.374   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.859  -1.144   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.808   1.936   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.368   2.930   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.215   4.356   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -0.595   5.665   0.000  0.00  0.00           O+0
HETATM   33  N   UNK     0       1.751   4.242   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0       3.127   5.215   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.552   4.632   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.760   3.106   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0       6.186   2.523   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0       6.393   0.997   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.176   0.054   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       5.384  -1.472   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       3.751   0.637   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.533  -0.306   0.000  0.00  0.00           C+0
HETATM   43  N   UNK     0       1.108   0.277   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0       7.403   3.466   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       8.829   2.883   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       7.195   4.992   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       5.770   5.575   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       8.413   5.935   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       8.205   7.461   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -8.528  -4.994   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -7.194  -5.764   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      -9.862  -5.764   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -9.862  -7.304   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0     -11.195  -4.994   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0     -12.529  -5.764   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   54                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   50                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   21                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   13   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   29                                                  
CONECT   27   26   28                                                       
CONECT   28   27   23                                                       
CONECT   29   26   30   43                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   44                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   29                                                       
CONECT   44   37   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49                                                       
CONECT   49   48                                                            
CONECT   50   11   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52    9   55                                                  
CONECT   55   54                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  116    0
END

View in JSmol

Synonyms

Value	Source
{6-[(2-{4-[4,11-dihydroxy-9-(2-methylbutanoyl)-1,5,9-triazacyclotridec-4-en-2-yl]phenoxy}-4,5-dihydroxy-6-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 2-methylbutanoic acid	Generator

Chemical Formula

C₃₈H₆₁N₃O₁₄

Average Mass

783.9130 Da

Monoisotopic Mass

783.41535 Da

IUPAC Name

{6-[(4,5-dihydroxy-2-{4-[11-hydroxy-9-(2-methylbutanoyl)-4-oxo-1,5,9-triazacyclotridecan-2-yl]phenoxy}-6-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 2-methylbutanoate

Traditional Name

{6-[(4,5-dihydroxy-2-{4-[11-hydroxy-9-(2-methylbutanoyl)-4-oxo-1,5,9-triazacyclotridecan-2-yl]phenoxy}-6-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 2-methylbutanoate

CAS Registry Number

Not Available

SMILES

CCC(C)C(=O)OCC1OC(OC2C(O)C(O)C(C)OC2OC2=CC=C(C=C2)C2CC(=O)NCCCN(CC(O)CCN2)C(=O)C(C)CC)C(O)C(O)C1O

InChI Identifier

InChI=1S/C38H61N3O14/c1-6-20(3)35(49)41-16-8-14-40-28(43)17-26(39-15-13-24(42)18-41)23-9-11-25(12-10-23)53-38-34(32(47)29(44)22(5)52-38)55-37-33(48)31(46)30(45)27(54-37)19-51-36(50)21(4)7-2/h9-12,20-22,24,26-27,29-34,37-39,42,44-48H,6-8,13-19H2,1-5H3,(H,40,43)

InChI Key

LAKJMQZPQITUGL-UHFFFAOYSA-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
Meehania urticifolia	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as saccharolipids. Saccharolipids are compounds in which fatty acids are linked directly to a sugar backbone, forming structures that are compatible with membrane bilayers. In the saccharolipids, a sugar substitutes for the glycerol backbone that is present in glycerolipids and glycerophospholipids. The most familiar saccharolipids contain an acylated glucosamine. In contrast to others glycolipids, the fatty acid is not glycosidically linked to the sugar moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Saccharolipids

Sub Class

Not Available

Direct Parent

Saccharolipids

Alternative Parents

Substituents

Saccharolipid
Phenolic glycoside
O-glycosyl compound
Disaccharide
Glycosyl compound
Phenoxy compound
Phenol ether
Aralkylamine
Fatty acid ester
Monocyclic benzene moiety
Benzenoid
Oxane
Fatty acyl
Cyclic carboximidic acid
Tertiary carboxylic acid amide
Carboxylic acid ester
Secondary alcohol
Carboxamide group
Amino acid or derivatives
Acetal
Carboxylic acid derivative
Secondary aliphatic amine
Oxacycle
Azacycle
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Polyol
Secondary amine
Hydrocarbon derivative
Organic nitrogen compound
Organic oxygen compound
Carbonyl group
Organonitrogen compound
Organooxygen compound
Organopnictogen compound
Alcohol
Organic oxide
Amine
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	1.02	ALOGPS
logP	-0.19	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	12.1	ChemAxon
pKa (Strongest Basic)	6.21	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	246.04 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	194.24 m³·mol⁻¹	ChemAxon
Polarizability	82.77 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

74941623

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for {6-[(2-{4-[4,11-dihydroxy-9-(2-methylbutanoyl)-1,5,9-triazacyclotridec-4-en-2-yl]phenoxy}-4,5-dihydroxy-6-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 2-methylbutanoate (NP0198230)

MOL for NP0198230 ({6-[(2-{4-[4,11-dihydroxy-9-(2-methylbutanoyl)-1,5,9-triazacyclotridec-4-en-2-yl]phenoxy}-4,5-dihydroxy-6-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 2-methylbutanoate)

3D MOL for NP0198230 ({6-[(2-{4-[4,11-dihydroxy-9-(2-methylbutanoyl)-1,5,9-triazacyclotridec-4-en-2-yl]phenoxy}-4,5-dihydroxy-6-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 2-methylbutanoate)

3D SDF for NP0198230 ({6-[(2-{4-[4,11-dihydroxy-9-(2-methylbutanoyl)-1,5,9-triazacyclotridec-4-en-2-yl]phenoxy}-4,5-dihydroxy-6-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 2-methylbutanoate)

3D-SDF for NP0198230 ({6-[(2-{4-[4,11-dihydroxy-9-(2-methylbutanoyl)-1,5,9-triazacyclotridec-4-en-2-yl]phenoxy}-4,5-dihydroxy-6-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 2-methylbutanoate)

PDB for NP0198230 ({6-[(2-{4-[4,11-dihydroxy-9-(2-methylbutanoyl)-1,5,9-triazacyclotridec-4-en-2-yl]phenoxy}-4,5-dihydroxy-6-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 2-methylbutanoate)

3D PDB for NP0198230 ({6-[(2-{4-[4,11-dihydroxy-9-(2-methylbutanoyl)-1,5,9-triazacyclotridec-4-en-2-yl]phenoxy}-4,5-dihydroxy-6-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 2-methylbutanoate)

SMILES for NP0198230 ({6-[(2-{4-[4,11-dihydroxy-9-(2-methylbutanoyl)-1,5,9-triazacyclotridec-4-en-2-yl]phenoxy}-4,5-dihydroxy-6-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 2-methylbutanoate)

INCHI for NP0198230 ({6-[(2-{4-[4,11-dihydroxy-9-(2-methylbutanoyl)-1,5,9-triazacyclotridec-4-en-2-yl]phenoxy}-4,5-dihydroxy-6-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 2-methylbutanoate)

Structure for NP0198230 ({6-[(2-{4-[4,11-dihydroxy-9-(2-methylbutanoyl)-1,5,9-triazacyclotridec-4-en-2-yl]phenoxy}-4,5-dihydroxy-6-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 2-methylbutanoate)

3D Structure for NP0198230 ({6-[(2-{4-[4,11-dihydroxy-9-(2-methylbutanoyl)-1,5,9-triazacyclotridec-4-en-2-yl]phenoxy}-4,5-dihydroxy-6-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 2-methylbutanoate)