NP-MRD: Showing NP-Card for [(2r,3s,4s,5r,6s)-6-{[(2s,3r,4r,5r,6s)-2-{4-[(2s,11r)-4,11-dihydroxy-1,5,9-triazacyclotridec-4-en-2-yl]phenoxy}-4,5-dihydroxy-6-methyloxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2s)-2-methylbutanoate (NP0247847)

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Record Information

Version

2.0

Created at

2022-09-07 09:50:40 UTC

Updated at

2022-09-07 09:50:41 UTC

NP-MRD ID

NP0247847

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

Meehanine O 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. [(2r,3s,4s,5r,6s)-6-{[(2s,3r,4r,5r,6s)-2-{4-[(2s,11r)-4,11-dihydroxy-1,5,9-triazacyclotridec-4-en-2-yl]phenoxy}-4,5-dihydroxy-6-methyloxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2s)-2-methylbutanoate is found in Meehania urticifolia. Based on a literature review very few articles have been published on Meehanine O.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072211502D          

 49 52  0  0  1  0            999 V2000
   -8.1205   -6.3160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4060   -6.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6916   -6.3160    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6916   -5.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9771   -6.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9771   -7.5535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2626   -6.3160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5482   -6.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8337   -6.3160    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1192   -6.7285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4047   -6.3160    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6903   -6.7285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6903   -7.5535    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9758   -7.9660    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2613   -7.5535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4531   -7.9660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1676   -7.5535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8821   -7.9660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8821   -8.7910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5965   -9.2035    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7433   -8.3916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5607   -8.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9511   -7.5535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9192   -9.0234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7392   -9.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8505  -10.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1982  -10.7237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3096  -11.5411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6573  -12.0463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8937  -11.7340    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2414  -12.2391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7824  -10.9165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0188  -10.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9074   -9.7867    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1676   -9.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4531   -8.7910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9758   -8.7910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6903   -9.2035    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6903  -10.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4047   -8.7910    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1192   -9.2035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4047   -7.9660    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1192   -7.5535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4047   -5.4910    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6903   -5.0785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1192   -5.0785    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1192   -4.2535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8337   -5.4910    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5482   -5.0785    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  6  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
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 20 19  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  4  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 20 34  1  0  0  0  0
 19 35  1  0  0  0  0
 35 36  2  0  0  0  0
 16 36  1  0  0  0  0
 14 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  1  0  0  0
 38 40  1  0  0  0  0
 40 41  1  6  0  0  0
 40 42  1  0  0  0  0
 13 42  1  0  0  0  0
 42 43  1  1  0  0  0
 11 44  1  0  0  0  0
 44 45  1  1  0  0  0
 44 46  1  0  0  0  0
 46 47  1  6  0  0  0
 46 48  1  0  0  0  0
  9 48  1  0  0  0  0
 48 49  1  1  0  0  0
M  END

     RDKit          3D

102105  0  0  0  0  0  0  0  0999 V2000
    8.8460    2.2451    5.5863 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4351    2.1303    5.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4699    1.3585    3.7645 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3592    2.1459    2.7999 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1231    1.2527    3.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1187    1.7964    3.7087 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8833    0.5830    1.9665 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5832    0.4785    1.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8089   -0.3424    0.1057 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5967   -0.5061   -0.5695 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7022   -1.3369   -1.6518 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0234   -0.8439   -2.7815 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0296   -1.6897   -3.2020 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6590   -1.0742   -3.3024 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3384   -1.7728   -2.6466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3444   -1.1499   -1.9254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2887   -1.9533   -1.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3009   -1.4044   -0.5431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4554   -0.0202   -0.4221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6265    0.4722    0.3917 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7335    1.9297    0.4288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5448    2.6008   -0.6325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9559    2.9854   -1.8370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8219    2.8680   -0.5131 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3892    2.4520    0.7494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8274    2.4975    1.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2230    1.3113    1.8629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5344    1.1185    3.0799 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2801    0.4952    3.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7247   -0.1687    4.2728 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6164    0.7673    5.3008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3835   -0.7140    3.8367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6004    0.0960    2.8423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6949   -0.3277    1.5152 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5451    0.7593   -1.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5038    0.1970   -1.8007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3486   -0.9133   -4.6787 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0266   -2.1534   -5.2402 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0746   -2.0090   -6.7298 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1715   -3.1371   -4.9605 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8153   -3.8369   -3.8005 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3569   -2.2579   -4.6034 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4614   -1.1774   -5.4645 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1309   -1.6931   -2.0239 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5295   -2.8182   -1.3178 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0802   -0.5492   -1.9762 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1214    0.1713   -3.1739 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7236    0.3847   -0.8492 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9027    0.8178   -0.2351 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5231    1.4760    5.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9049    2.0881    6.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2922    3.2365    5.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9840    3.1264    4.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8064    1.6113    5.8316 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9614    0.4021    3.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7862    3.0387    2.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6549    1.5396    1.9217 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2906    2.4732    3.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1950    1.4644    1.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2349   -1.3176    0.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2180   -2.3076   -1.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9374   -2.5847   -2.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7519   -0.0058   -2.9552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1704   -3.0125   -1.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0100   -2.0791   -0.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0835    2.2396    1.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7301    2.3977    0.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0391    2.4243   -2.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1500    1.3941    0.7450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9094    3.1103    1.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1896    3.4385    1.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3949    2.3995    0.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1902    0.4245    1.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3204    1.4106    2.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1308    0.9118    3.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1607   -0.3024    2.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5327    1.3294    2.9834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3648   -1.0309    4.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3469    1.4194    5.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7705   -1.0221    4.7361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5994   -1.7011    3.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5852    1.1895    3.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5105   -0.1680    3.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1561   -1.2243    1.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6008    1.8560   -1.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8367    0.8801   -2.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9221   -2.5030   -4.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9962   -1.4541   -7.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8550   -1.5339   -7.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0912   -3.0293   -7.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3686   -3.8011   -5.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0466   -4.7922   -3.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3132   -2.8059   -4.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0716   -1.4061   -6.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0802   -2.0224   -3.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7568   -3.3940   -1.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1229   -0.9161   -1.8020 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9117   -0.0597   -3.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1496    1.2722   -1.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6782    0.7183   -0.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 42  1  0
 42 43  1  0
 42 40  1  0
 40 41  1  0
 40 38  1  0
 38 39  1  0
 38 37  1  0
 37 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
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 34 86  1  0
 44 97  1  6
 45 98  1  0
 46 99  1  1
 47100  1  0
 48101  1  6
 49102  1  0
M  END


  Mrv1652309072211502D          

 49 52  0  0  1  0            999 V2000
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   -7.4060   -6.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6916   -6.3160    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6916   -5.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9771   -6.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9771   -7.5535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2626   -6.3160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5482   -6.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8337   -6.3160    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1192   -6.7285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4047   -6.3160    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6903   -6.7285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6903   -7.5535    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9758   -7.9660    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2613   -7.5535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4531   -7.9660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1676   -7.5535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8821   -7.9660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8821   -8.7910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5965   -9.2035    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7433   -8.3916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5607   -8.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9511   -7.5535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9192   -9.0234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7392   -9.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8505  -10.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1982  -10.7237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3096  -11.5411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6573  -12.0463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8937  -11.7340    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2414  -12.2391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7824  -10.9165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0188  -10.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9074   -9.7867    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1676   -9.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4531   -8.7910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9758   -8.7910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6903   -9.2035    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6903  -10.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4047   -8.7910    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1192   -9.2035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4047   -7.9660    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1192   -7.5535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4047   -5.4910    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6903   -5.0785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1192   -5.0785    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1192   -4.2535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8337   -5.4910    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5482   -5.0785    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  6  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
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 20 19  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  4  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 20 34  1  0  0  0  0
 19 35  1  0  0  0  0
 35 36  2  0  0  0  0
 16 36  1  0  0  0  0
 14 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  1  0  0  0
 38 40  1  0  0  0  0
 40 41  1  6  0  0  0
 40 42  1  0  0  0  0
 13 42  1  0  0  0  0
 42 43  1  1  0  0  0
 11 44  1  0  0  0  0
 44 45  1  1  0  0  0
 44 46  1  0  0  0  0
 46 47  1  6  0  0  0
 46 48  1  0  0  0  0
  9 48  1  0  0  0  0
 48 49  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0247847

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H](C)C(=O)OC[C@H]1O[C@@H](O[C@@H]2[C@H](O)[C@@H](O)[C@H](C)O[C@H]2OC2=CC=C(C=C2)[C@@H]2CC(O)=NCCCNC[C@H](O)CCN2)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C33H53N3O13/c1-4-17(2)31(44)45-16-23-26(40)27(41)29(43)32(48-23)49-30-28(42)25(39)18(3)46-33(30)47-21-8-6-19(7-9-21)22-14-24(38)36-12-5-11-34-15-20(37)10-13-35-22/h6-9,17-18,20,22-23,25-30,32-35,37,39-43H,4-5,10-16H2,1-3H3,(H,36,38)/t17-,18-,20+,22-,23+,25-,26+,27-,28+,29+,30+,32-,33-/m0/s1

> <INCHI_KEY>
QESHXLZJNRFGCB-RWSKHFMTSA-N

> <FORMULA>
C33H53N3O13

> <MOLECULAR_WEIGHT>
699.795

> <EXACT_MASS>
699.357838779

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
74.02359353996539

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
-3.388608416010963

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
12.146324894821646

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.403196433288524

> <JCHEM_PKA_STRONGEST_BASIC>
10.1271031563487

> <JCHEM_POLAR_SURFACE_AREA>
241.24999999999994

> <JCHEM_REFRACTIVITY>
171.39830000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0     -15.158 -11.790   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -13.825 -12.560   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -12.491 -11.790   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -12.491 -10.250   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -11.157 -12.560   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0     -11.157 -14.100   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      -9.824 -11.790   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -8.490 -12.560   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -7.156 -11.790   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -5.823 -12.560   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -4.489 -11.790   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -3.155 -12.560   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -3.155 -14.100   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.822 -14.870   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.488 -14.100   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.846 -14.870   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.180 -14.100   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.513 -14.870   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.513 -16.410   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.847 -17.180   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.121 -15.664   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.647 -15.457   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       7.375 -14.100   0.000  0.00  0.00           O+0
HETATM   24  N   UNK     0       7.316 -16.844   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0       8.846 -17.549   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.054 -19.075   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.837 -20.018   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0       8.045 -21.543   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0       6.827 -22.486   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.402 -21.903   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       4.184 -22.846   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       5.194 -20.377   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.768 -19.794   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0       3.561 -18.269   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0       2.180 -17.180   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.846 -16.410   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -1.822 -16.410   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -3.155 -17.180   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -3.155 -18.720   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -4.489 -16.410   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -5.823 -17.180   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -4.489 -14.870   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -5.823 -14.100   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -4.489 -10.250   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -3.155  -9.480   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -5.823  -9.480   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -5.823  -7.940   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -7.156 -10.250   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -8.490  -9.480   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   48                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   44                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   42                                                  
CONECT   14   13   15   37                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   36                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   35                                                  
CONECT   20   19   21   34                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   20                                                       
CONECT   35   19   36                                                       
CONECT   36   35   16                                                       
CONECT   37   14   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   13   43                                                  
CONECT   43   42                                                            
CONECT   44   11   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46    9   49                                                  
CONECT   49   48                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  104    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₅₃N₃O₁₃

Average Mass

699.7950 Da

Monoisotopic Mass

699.35784 Da

IUPAC Name

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

Traditional Name

CAS Registry Number

Not Available

SMILES

CC[C@H](C)C(=O)OC[C@H]1O[C@@H](O[C@@H]2[C@H](O)[C@@H](O)[C@H](C)O[C@H]2OC2=CC=C(C=C2)[C@@H]2CC(O)=NCCCNC[C@H](O)CCN2)[C@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C33H53N3O13/c1-4-17(2)31(44)45-16-23-26(40)27(41)29(43)32(48-23)49-30-28(42)25(39)18(3)46-33(30)47-21-8-6-19(7-9-21)22-14-24(38)36-12-5-11-34-15-20(37)10-13-35-22/h6-9,17-18,20,22-23,25-30,32-35,37,39-43H,4-5,10-16H2,1-3H3,(H,36,38)/t17-,18-,20+,22-,23+,25-,26+,27-,28+,29+,30+,32-,33-/m0/s1

InChI Key

QESHXLZJNRFGCB-RWSKHFMTSA-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
Macrolactam
O-glycosyl compound
Beta amino acid or derivatives
Glycosyl compound
Disaccharide
Phenoxy compound
Phenol ether
Fatty acid ester
Aralkylamine
Oxane
Monocyclic benzene moiety
Benzenoid
Fatty acyl
Carboxamide group
Secondary alcohol
Lactam
Secondary carboxylic acid amide
1,2-aminoalcohol
Carboxylic acid ester
Amino acid or derivatives
Acetal
Carboxylic acid derivative
Oxacycle
Secondary aliphatic amine
Azacycle
Organoheterocyclic compound
Secondary amine
Polyol
Monocarboxylic acid or derivatives
Organic nitrogen compound
Hydrocarbon derivative
Alcohol
Amine
Organic oxygen compound
Organopnictogen compound
Organic oxide
Organooxygen compound
Carbonyl group
Organonitrogen compound
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	-3.4	ChemAxon
pKa (Strongest Acidic)	3.4	ChemAxon
pKa (Strongest Basic)	10.13	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	241.25 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	171.4 m³·mol⁻¹	ChemAxon
Polarizability	74.02 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

44605337

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [(2r,3s,4s,5r,6s)-6-{[(2s,3r,4r,5r,6s)-2-{4-[(2s,11r)-4,11-dihydroxy-1,5,9-triazacyclotridec-4-en-2-yl]phenoxy}-4,5-dihydroxy-6-methyloxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2s)-2-methylbutanoate (NP0247847)

MOL for NP0247847 ([(2r,3s,4s,5r,6s)-6-{[(2s,3r,4r,5r,6s)-2-{4-[(2s,11r)-4,11-dihydroxy-1,5,9-triazacyclotridec-4-en-2-yl]phenoxy}-4,5-dihydroxy-6-methyloxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2s)-2-methylbutanoate)

3D MOL for NP0247847 ([(2r,3s,4s,5r,6s)-6-{[(2s,3r,4r,5r,6s)-2-{4-[(2s,11r)-4,11-dihydroxy-1,5,9-triazacyclotridec-4-en-2-yl]phenoxy}-4,5-dihydroxy-6-methyloxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2s)-2-methylbutanoate)

3D SDF for NP0247847 ([(2r,3s,4s,5r,6s)-6-{[(2s,3r,4r,5r,6s)-2-{4-[(2s,11r)-4,11-dihydroxy-1,5,9-triazacyclotridec-4-en-2-yl]phenoxy}-4,5-dihydroxy-6-methyloxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2s)-2-methylbutanoate)

3D-SDF for NP0247847 ([(2r,3s,4s,5r,6s)-6-{[(2s,3r,4r,5r,6s)-2-{4-[(2s,11r)-4,11-dihydroxy-1,5,9-triazacyclotridec-4-en-2-yl]phenoxy}-4,5-dihydroxy-6-methyloxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2s)-2-methylbutanoate)

PDB for NP0247847 ([(2r,3s,4s,5r,6s)-6-{[(2s,3r,4r,5r,6s)-2-{4-[(2s,11r)-4,11-dihydroxy-1,5,9-triazacyclotridec-4-en-2-yl]phenoxy}-4,5-dihydroxy-6-methyloxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2s)-2-methylbutanoate)

3D PDB for NP0247847 ([(2r,3s,4s,5r,6s)-6-{[(2s,3r,4r,5r,6s)-2-{4-[(2s,11r)-4,11-dihydroxy-1,5,9-triazacyclotridec-4-en-2-yl]phenoxy}-4,5-dihydroxy-6-methyloxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2s)-2-methylbutanoate)

SMILES for NP0247847 ([(2r,3s,4s,5r,6s)-6-{[(2s,3r,4r,5r,6s)-2-{4-[(2s,11r)-4,11-dihydroxy-1,5,9-triazacyclotridec-4-en-2-yl]phenoxy}-4,5-dihydroxy-6-methyloxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2s)-2-methylbutanoate)

INCHI for NP0247847 ([(2r,3s,4s,5r,6s)-6-{[(2s,3r,4r,5r,6s)-2-{4-[(2s,11r)-4,11-dihydroxy-1,5,9-triazacyclotridec-4-en-2-yl]phenoxy}-4,5-dihydroxy-6-methyloxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2s)-2-methylbutanoate)

Structure for NP0247847 ([(2r,3s,4s,5r,6s)-6-{[(2s,3r,4r,5r,6s)-2-{4-[(2s,11r)-4,11-dihydroxy-1,5,9-triazacyclotridec-4-en-2-yl]phenoxy}-4,5-dihydroxy-6-methyloxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2s)-2-methylbutanoate)

3D Structure for NP0247847 ([(2r,3s,4s,5r,6s)-6-{[(2s,3r,4r,5r,6s)-2-{4-[(2s,11r)-4,11-dihydroxy-1,5,9-triazacyclotridec-4-en-2-yl]phenoxy}-4,5-dihydroxy-6-methyloxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2s)-2-methylbutanoate)