NP-MRD: Showing NP-Card for Stevastelin A3 (NP0023346)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-01-06 08:26:22 UTC

Updated at

2021-07-15 17:41:30 UTC

NP-MRD ID

NP0023346

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Stevastelin A3

Provided By

NPAtlas

Description

Stevastelin A3 is found in Penicillium sp. Stevastelin A3 was first documented in 1996 (PMID: 8968400). Based on a literature review very few articles have been published on (1-{3-[(acetyloxy)methyl]-5,8,11-trihydroxy-13-(3-hydroxyhexadecan-2-yl)-12-methyl-2-oxo-9-(propan-2-yl)-1-oxa-4,7,10-triazacyclotrideca-4,7,10-trien-6-yl}ethoxy)sulfonic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042108173D          

111111  0  0  0  0            999 V2000
   13.1899   -1.3956   -0.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7276   -1.0583   -0.5291 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9737   -1.6288    0.6374 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5017   -1.3162    0.5622 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8585   -1.8737   -0.6775 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3903   -1.5561   -0.7415 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1427   -0.0667   -0.7530 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6323    0.1924   -0.8154 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4226    1.6905   -0.8286 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9973    2.1150   -0.8789 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2415    1.6326   -2.0853 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8105    2.1005   -2.0852 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0179    1.6432   -0.9024 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9216    0.1587   -0.7811 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3110   -0.3641   -1.8957 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3275   -0.3055    0.5333 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2170    0.2062    1.6091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1354    0.0943    0.6439 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8017   -0.4877   -0.3981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5673   -1.5070   -0.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1453   -2.6699   -1.0189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0389   -1.3284   -0.9021 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6445   -2.6409   -1.3160 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2670   -3.6955   -0.4494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7704   -4.9817   -0.7241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4563   -6.1569    0.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5343   -5.1235   -1.7313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4104   -0.2473   -1.7780 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5610    0.5571   -1.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8163    1.3750   -2.4937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3877    0.4883   -0.3516 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8281    0.4085   -0.9539 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.1719    1.6988   -1.6280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7514    0.1312    0.0197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5312   -1.3134   -0.2869 S   0  0  2  0  0  6  0  0  0  0  0  0
   -9.0416   -2.3093    0.7237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3022   -1.8088   -1.6834 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1973   -1.1834   -0.0765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3325    1.5134    0.6348 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5541    1.8835    1.6975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9650    1.5185    2.9019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2976    2.6311    1.9113 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7632    3.4660    0.8285 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4731    4.1296    1.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3181    2.8124   -0.4319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3549    1.9168    2.7603 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1528    1.2835    2.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1311    1.9374    3.1107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6877   -0.0037    2.0210 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6151   -1.1591    2.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7843   -0.6031   -0.9197 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3553   -2.3819   -0.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4980   -1.5035    0.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5810    0.0470   -0.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3763   -1.4689   -1.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3650   -1.1226    1.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2019   -2.6930    0.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3989   -0.2233    0.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0052   -1.8189    1.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9615   -2.9919   -0.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3254   -1.5129   -1.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9806   -2.0224   -1.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9084   -1.9830    0.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6730    0.4437   -1.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4996    0.3642    0.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1864   -0.3195   -1.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2109   -0.2525    0.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8925    2.0890    0.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0161    2.1192   -1.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5048    1.7618    0.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9833    3.2254   -0.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7124    2.1090   -2.9941 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3023    0.5426   -2.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8077    3.2034   -2.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3252    1.7201   -3.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0127    2.0909   -1.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4441    2.1373   -0.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9760   -0.2367   -0.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4424    0.1981   -2.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4274   -1.4195    0.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1733    1.2740    1.8145 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2411   -0.4341    2.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2716    0.0540    1.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0640    1.2376    0.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4285   -1.0715    0.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3462   -2.9486   -2.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7551   -2.5917   -1.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0114   -6.9268   -0.5994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7582   -5.9084    0.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3949   -6.5637    0.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7750   -0.0881   -2.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3072   -0.5651    0.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8287   -0.3958   -1.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4950    2.5340   -1.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2518    1.5754   -2.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1937    2.0587   -1.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3886   -0.2298    0.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1899    2.1933    0.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6934    3.5074    2.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4522    4.3224    0.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5384    4.2055    2.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5683    3.6123    0.9975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4384    5.1765    0.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0724    3.0191   -1.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3288    3.1549   -0.8030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3005    1.7296   -0.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7273    1.9089    3.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7726   -0.3687    2.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4702   -1.5924    3.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3927   -1.9661    1.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6693   -0.8143    2.2633 H   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
  4  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  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
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 22 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 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
 35 34  1  6  0  0  0
 35 36  2  0  0  0  0
 35 37  2  0  0  0  0
 35 38  1  0  0  0  0
 31 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 42 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 18  1  0  0  0  0
  1 51  1  0  0  0  0
  1 52  1  0  0  0  0
  1 53  1  0  0  0  0
  2 54  1  0  0  0  0
  2 55  1  0  0  0  0
  3 56  1  0  0  0  0
  3 57  1  0  0  0  0
  4 58  1  0  0  0  0
  4 59  1  0  0  0  0
  5 60  1  0  0  0  0
  5 61  1  0  0  0  0
  6 62  1  0  0  0  0
  6 63  1  0  0  0  0
  7 64  1  0  0  0  0
  7 65  1  0  0  0  0
  8 66  1  0  0  0  0
  8 67  1  0  0  0  0
  9 68  1  0  0  0  0
  9 69  1  0  0  0  0
 10 70  1  0  0  0  0
 10 71  1  0  0  0  0
 11 72  1  0  0  0  0
 11 73  1  0  0  0  0
 12 74  1  0  0  0  0
 12 75  1  0  0  0  0
 13 76  1  0  0  0  0
 13 77  1  0  0  0  0
 14 78  1  1  0  0  0
 15 79  1  0  0  0  0
 16 80  1  6  0  0  0
 17 81  1  0  0  0  0
 17 82  1  0  0  0  0
 17 83  1  0  0  0  0
 18 84  1  6  0  0  0
 22 85  1  1  0  0  0
 23 86  1  0  0  0  0
 23 87  1  0  0  0  0
 26 88  1  0  0  0  0
 26 89  1  0  0  0  0
 26 90  1  0  0  0  0
 28 91  1  0  0  0  0
 31 92  1  1  0  0  0
 32 93  1  6  0  0  0
 33 94  1  0  0  0  0
 33 95  1  0  0  0  0
 33 96  1  0  0  0  0
 38 97  1  0  0  0  0
 39 98  1  0  0  0  0
 42 99  1  1  0  0  0
 43100  1  6  0  0  0
 44101  1  0  0  0  0
 44102  1  0  0  0  0
 44103  1  0  0  0  0
 45104  1  0  0  0  0
 45105  1  0  0  0  0
 45106  1  0  0  0  0
 46107  1  0  0  0  0
 49108  1  1  0  0  0
 50109  1  0  0  0  0
 50110  1  0  0  0  0
 50111  1  0  0  0  0
M  END

     RDKit          3D

111111  0  0  0  0  0  0  0  0999 V2000
   13.1899   -1.3956   -0.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7276   -1.0583   -0.5291 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9737   -1.6288    0.6374 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5017   -1.3162    0.5622 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8585   -1.8737   -0.6775 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3903   -1.5561   -0.7415 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1427   -0.0667   -0.7530 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6323    0.1924   -0.8154 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4226    1.6905   -0.8286 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9973    2.1150   -0.8789 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2415    1.6326   -2.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8105    2.1005   -2.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0179    1.6432   -0.9024 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9216    0.1587   -0.7811 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3110   -0.3641   -1.8957 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3275   -0.3055    0.5333 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2170    0.2062    1.6091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1354    0.0943    0.6439 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8017   -0.4877   -0.3981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5673   -1.5070   -0.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1453   -2.6699   -1.0189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0389   -1.3284   -0.9021 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6445   -2.6409   -1.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2670   -3.6955   -0.4494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7704   -4.9817   -0.7241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4563   -6.1569    0.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5343   -5.1235   -1.7313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4104   -0.2473   -1.7780 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5610    0.5571   -1.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8163    1.3750   -2.4937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3877    0.4883   -0.3516 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8281    0.4085   -0.9539 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.1719    1.6988   -1.6280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7514    0.1312    0.0197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5312   -1.3134   -0.2869 S   0  0  2  0  0  6  0  0  0  0  0  0
   -9.0416   -2.3093    0.7237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3022   -1.8088   -1.6834 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1973   -1.1834   -0.0765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3325    1.5134    0.6348 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5541    1.8835    1.6975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9650    1.5185    2.9019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2976    2.6311    1.9113 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7632    3.4660    0.8285 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4731    4.1296    1.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3181    2.8124   -0.4319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3549    1.9168    2.7603 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1528    1.2835    2.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1311    1.9374    3.1107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6877   -0.0037    2.0210 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6151   -1.1591    2.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7843   -0.6031   -0.9197 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3553   -2.3819   -0.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4980   -1.5035    0.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5810    0.0470   -0.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3763   -1.4689   -1.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3650   -1.1226    1.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2019   -2.6930    0.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3989   -0.2233    0.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0052   -1.8189    1.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9615   -2.9919   -0.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3254   -1.5129   -1.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9806   -2.0224   -1.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9084   -1.9830    0.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6730    0.4437   -1.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4996    0.3642    0.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1864   -0.3195   -1.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2109   -0.2525    0.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8925    2.0890    0.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0161    2.1192   -1.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5048    1.7618    0.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9833    3.2254   -0.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7124    2.1090   -2.9941 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3023    0.5426   -2.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8077    3.2034   -2.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3252    1.7201   -3.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0127    2.0909   -1.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4441    2.1373   -0.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9760   -0.2367   -0.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4424    0.1981   -2.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4274   -1.4195    0.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1733    1.2740    1.8145 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2411   -0.4341    2.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2716    0.0540    1.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0640    1.2376    0.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4285   -1.0715    0.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3462   -2.9486   -2.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7551   -2.5917   -1.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0114   -6.9268   -0.5994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7582   -5.9084    0.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3949   -6.5637    0.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7750   -0.0881   -2.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3072   -0.5651    0.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8287   -0.3958   -1.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4950    2.5340   -1.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2518    1.5754   -2.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1937    2.0587   -1.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3886   -0.2298    0.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1899    2.1933    0.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6934    3.5074    2.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4522    4.3224    0.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5384    4.2055    2.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5683    3.6123    0.9975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4384    5.1765    0.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0724    3.0191   -1.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3288    3.1549   -0.8030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3005    1.7296   -0.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7273    1.9089    3.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7726   -0.3687    2.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4702   -1.5924    3.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3927   -1.9661    1.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6693   -0.8143    2.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 22 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 35 34  1  6
 35 36  2  0
 35 37  2  0
 35 38  1  0
 31 39  1  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  1  0
 42 46  1  0
 46 47  1  0
 47 48  2  0
 47 49  1  0
 49 50  1  0
 49 18  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
  2 54  1  0
  2 55  1  0
  3 56  1  0
  3 57  1  0
  4 58  1  0
  4 59  1  0
  5 60  1  0
  5 61  1  0
  6 62  1  0
  6 63  1  0
  7 64  1  0
  7 65  1  0
  8 66  1  0
  8 67  1  0
  9 68  1  0
  9 69  1  0
 10 70  1  0
 10 71  1  0
 11 72  1  0
 11 73  1  0
 12 74  1  0
 12 75  1  0
 13 76  1  0
 13 77  1  0
 14 78  1  1
 15 79  1  0
 16 80  1  6
 17 81  1  0
 17 82  1  0
 17 83  1  0
 18 84  1  6
 22 85  1  1
 23 86  1  0
 23 87  1  0
 26 88  1  0
 26 89  1  0
 26 90  1  0
 28 91  1  0
 31 92  1  1
 32 93  1  6
 33 94  1  0
 33 95  1  0
 33 96  1  0
 38 97  1  0
 39 98  1  0
 42 99  1  1
 43100  1  6
 44101  1  0
 44102  1  0
 44103  1  0
 45104  1  0
 45105  1  0
 45106  1  0
 46107  1  0
 49108  1  1
 50109  1  0
 50110  1  0
 50111  1  0
M  END


  Mrv1652307042108173D          

111111  0  0  0  0            999 V2000
   13.1899   -1.3956   -0.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7276   -1.0583   -0.5291 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9737   -1.6288    0.6374 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5017   -1.3162    0.5622 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8585   -1.8737   -0.6775 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3903   -1.5561   -0.7415 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1427   -0.0667   -0.7530 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6323    0.1924   -0.8154 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4226    1.6905   -0.8286 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9973    2.1150   -0.8789 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2415    1.6326   -2.0853 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8105    2.1005   -2.0852 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0179    1.6432   -0.9024 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9216    0.1587   -0.7811 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3110   -0.3641   -1.8957 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3275   -0.3055    0.5333 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2170    0.2062    1.6091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1354    0.0943    0.6439 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8017   -0.4877   -0.3981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5673   -1.5070   -0.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1453   -2.6699   -1.0189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0389   -1.3284   -0.9021 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6445   -2.6409   -1.3160 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2670   -3.6955   -0.4494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7704   -4.9817   -0.7241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4563   -6.1569    0.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5343   -5.1235   -1.7313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4104   -0.2473   -1.7780 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5610    0.5571   -1.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8163    1.3750   -2.4937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3877    0.4883   -0.3516 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8281    0.4085   -0.9539 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.1719    1.6988   -1.6280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7514    0.1312    0.0197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5312   -1.3134   -0.2869 S   0  0  2  0  0  6  0  0  0  0  0  0
   -9.0416   -2.3093    0.7237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3022   -1.8088   -1.6834 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1973   -1.1834   -0.0765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3325    1.5134    0.6348 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5541    1.8835    1.6975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9650    1.5185    2.9019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2976    2.6311    1.9113 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7632    3.4660    0.8285 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4731    4.1296    1.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3181    2.8124   -0.4319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3549    1.9168    2.7603 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1528    1.2835    2.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1311    1.9374    3.1107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6877   -0.0037    2.0210 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6151   -1.1591    2.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7843   -0.6031   -0.9197 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3553   -2.3819   -0.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4980   -1.5035    0.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5810    0.0470   -0.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3763   -1.4689   -1.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3650   -1.1226    1.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2019   -2.6930    0.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3989   -0.2233    0.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0052   -1.8189    1.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9615   -2.9919   -0.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3254   -1.5129   -1.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9806   -2.0224   -1.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9084   -1.9830    0.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6730    0.4437   -1.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4996    0.3642    0.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1864   -0.3195   -1.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2109   -0.2525    0.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8925    2.0890    0.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0161    2.1192   -1.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5048    1.7618    0.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9833    3.2254   -0.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7124    2.1090   -2.9941 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3023    0.5426   -2.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8077    3.2034   -2.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3252    1.7201   -3.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0127    2.0909   -1.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4441    2.1373   -0.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9760   -0.2367   -0.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4424    0.1981   -2.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4274   -1.4195    0.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1733    1.2740    1.8145 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2411   -0.4341    2.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2716    0.0540    1.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0640    1.2376    0.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4285   -1.0715    0.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3462   -2.9486   -2.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7551   -2.5917   -1.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0114   -6.9268   -0.5994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7582   -5.9084    0.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3949   -6.5637    0.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7750   -0.0881   -2.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3072   -0.5651    0.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8287   -0.3958   -1.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4950    2.5340   -1.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2518    1.5754   -2.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1937    2.0587   -1.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3886   -0.2298    0.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1899    2.1933    0.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6934    3.5074    2.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4522    4.3224    0.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5384    4.2055    2.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5683    3.6123    0.9975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4384    5.1765    0.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0724    3.0191   -1.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3288    3.1549   -0.8030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3005    1.7296   -0.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7273    1.9089    3.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7726   -0.3687    2.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4702   -1.5924    3.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3927   -1.9661    1.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6693   -0.8143    2.2633 H   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
  4  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  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
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 22 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 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
 35 34  1  6  0  0  0
 35 36  2  0  0  0  0
 35 37  2  0  0  0  0
 35 38  1  0  0  0  0
 31 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 42 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 18  1  0  0  0  0
  1 51  1  0  0  0  0
  1 52  1  0  0  0  0
  1 53  1  0  0  0  0
  2 54  1  0  0  0  0
  2 55  1  0  0  0  0
  3 56  1  0  0  0  0
  3 57  1  0  0  0  0
  4 58  1  0  0  0  0
  4 59  1  0  0  0  0
  5 60  1  0  0  0  0
  5 61  1  0  0  0  0
  6 62  1  0  0  0  0
  6 63  1  0  0  0  0
  7 64  1  0  0  0  0
  7 65  1  0  0  0  0
  8 66  1  0  0  0  0
  8 67  1  0  0  0  0
  9 68  1  0  0  0  0
  9 69  1  0  0  0  0
 10 70  1  0  0  0  0
 10 71  1  0  0  0  0
 11 72  1  0  0  0  0
 11 73  1  0  0  0  0
 12 74  1  0  0  0  0
 12 75  1  0  0  0  0
 13 76  1  0  0  0  0
 13 77  1  0  0  0  0
 14 78  1  1  0  0  0
 15 79  1  0  0  0  0
 16 80  1  6  0  0  0
 17 81  1  0  0  0  0
 17 82  1  0  0  0  0
 17 83  1  0  0  0  0
 18 84  1  6  0  0  0
 22 85  1  1  0  0  0
 23 86  1  0  0  0  0
 23 87  1  0  0  0  0
 26 88  1  0  0  0  0
 26 89  1  0  0  0  0
 26 90  1  0  0  0  0
 28 91  1  0  0  0  0
 31 92  1  1  0  0  0
 32 93  1  6  0  0  0
 33 94  1  0  0  0  0
 33 95  1  0  0  0  0
 33 96  1  0  0  0  0
 38 97  1  0  0  0  0
 39 98  1  0  0  0  0
 42 99  1  1  0  0  0
 43100  1  6  0  0  0
 44101  1  0  0  0  0
 44102  1  0  0  0  0
 44103  1  0  0  0  0
 45104  1  0  0  0  0
 45105  1  0  0  0  0
 45106  1  0  0  0  0
 46107  1  0  0  0  0
 49108  1  1  0  0  0
 50109  1  0  0  0  0
 50110  1  0  0  0  0
 50111  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0023346

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]([H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])OC(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]1([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(O[S](=O)(=O)O[H])C([H])([H])[H])C([H])([H])OC(=O)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C34H61N3O12S/c1-8-9-10-11-12-13-14-15-16-17-18-19-27(39)22(4)30-23(5)31(40)36-28(21(2)3)32(41)37-29(24(6)49-50(44,45)46)33(42)35-26(34(43)48-30)20-47-25(7)38/h21-24,26-30,39H,8-20H2,1-7H3,(H,35,42)(H,36,40)(H,37,41)(H,44,45,46)/t22-,23+,24+,26+,27+,28+,29+,30-/m1/s1

> <INCHI_KEY>
CJLJASOVVWRIFV-UHFFFAOYSA-N

> <FORMULA>
C34H61N3O12S

> <MOLECULAR_WEIGHT>
735.93

> <EXACT_MASS>
735.39759559

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
111

> <JCHEM_AVERAGE_POLARIZABILITY>
79.51199138136664

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1S)-1-[(3S,6S,12S,13R)-3-[(acetyloxy)methyl]-13-[(2R,3S)-3-hydroxyhexadecan-2-yl]-12-methyl-2,5,8,11-tetraoxo-9-(propan-2-yl)-1-oxa-4,7,10-triazacyclotridecan-6-yl]ethoxy]sulfonic acid

> <ALOGPS_LOGP>
2.42

> <JCHEM_LOGP>
2.5110275429218007

> <ALOGPS_LOGS>
-4.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.0876952524077

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.7941776070365858

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7571220126507455

> <JCHEM_POLAR_SURFACE_AREA>
223.73

> <JCHEM_REFRACTIVITY>
182.4630000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.96e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S)-1-[(3S,6S,12S,13R)-3-[(acetyloxy)methyl]-13-[(2R,3S)-3-hydroxyhexadecan-2-yl]-9-isopropyl-12-methyl-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridecan-6-yl]ethoxysulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

111111  0  0  0  0  0  0  0  0999 V2000
   13.1899   -1.3956   -0.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7276   -1.0583   -0.5291 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9737   -1.6288    0.6374 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5017   -1.3162    0.5622 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8585   -1.8737   -0.6775 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3903   -1.5561   -0.7415 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1427   -0.0667   -0.7530 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6323    0.1924   -0.8154 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4226    1.6905   -0.8286 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9973    2.1150   -0.8789 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2415    1.6326   -2.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8105    2.1005   -2.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0179    1.6432   -0.9024 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9216    0.1587   -0.7811 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3110   -0.3641   -1.8957 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3275   -0.3055    0.5333 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2170    0.2062    1.6091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1354    0.0943    0.6439 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8017   -0.4877   -0.3981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5673   -1.5070   -0.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1453   -2.6699   -1.0189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0389   -1.3284   -0.9021 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6445   -2.6409   -1.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2670   -3.6955   -0.4494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7704   -4.9817   -0.7241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4563   -6.1569    0.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5343   -5.1235   -1.7313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4104   -0.2473   -1.7780 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5610    0.5571   -1.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8163    1.3750   -2.4937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3877    0.4883   -0.3516 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8281    0.4085   -0.9539 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.1719    1.6988   -1.6280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7514    0.1312    0.0197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5312   -1.3134   -0.2869 S   0  0  2  0  0  6  0  0  0  0  0  0
   -9.0416   -2.3093    0.7237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3022   -1.8088   -1.6834 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1973   -1.1834   -0.0765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3325    1.5134    0.6348 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5541    1.8835    1.6975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9650    1.5185    2.9019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2976    2.6311    1.9113 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7632    3.4660    0.8285 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4731    4.1296    1.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3181    2.8124   -0.4319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3549    1.9168    2.7603 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1528    1.2835    2.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1311    1.9374    3.1107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6877   -0.0037    2.0210 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6151   -1.1591    2.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7843   -0.6031   -0.9197 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3553   -2.3819   -0.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4980   -1.5035    0.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5810    0.0470   -0.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3763   -1.4689   -1.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3650   -1.1226    1.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2019   -2.6930    0.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3989   -0.2233    0.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0052   -1.8189    1.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9615   -2.9919   -0.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3254   -1.5129   -1.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9806   -2.0224   -1.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9084   -1.9830    0.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6730    0.4437   -1.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4996    0.3642    0.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1864   -0.3195   -1.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2109   -0.2525    0.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8925    2.0890    0.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0161    2.1192   -1.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5048    1.7618    0.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9833    3.2254   -0.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7124    2.1090   -2.9941 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3023    0.5426   -2.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8077    3.2034   -2.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3252    1.7201   -3.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0127    2.0909   -1.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4441    2.1373   -0.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9760   -0.2367   -0.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4424    0.1981   -2.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4274   -1.4195    0.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1733    1.2740    1.8145 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2411   -0.4341    2.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2716    0.0540    1.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0640    1.2376    0.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4285   -1.0715    0.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3462   -2.9486   -2.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7551   -2.5917   -1.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0114   -6.9268   -0.5994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7582   -5.9084    0.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3949   -6.5637    0.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7750   -0.0881   -2.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3072   -0.5651    0.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8287   -0.3958   -1.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4950    2.5340   -1.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2518    1.5754   -2.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1937    2.0587   -1.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3886   -0.2298    0.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1899    2.1933    0.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6934    3.5074    2.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4522    4.3224    0.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5384    4.2055    2.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5683    3.6123    0.9975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4384    5.1765    0.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0724    3.0191   -1.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3288    3.1549   -0.8030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3005    1.7296   -0.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7273    1.9089    3.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7726   -0.3687    2.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4702   -1.5924    3.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3927   -1.9661    1.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6693   -0.8143    2.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 22 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 35 34  1  6
 35 36  2  0
 35 37  2  0
 35 38  1  0
 31 39  1  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  1  0
 42 46  1  0
 46 47  1  0
 47 48  2  0
 47 49  1  0
 49 50  1  0
 49 18  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
  2 54  1  0
  2 55  1  0
  3 56  1  0
  3 57  1  0
  4 58  1  0
  4 59  1  0
  5 60  1  0
  5 61  1  0
  6 62  1  0
  6 63  1  0
  7 64  1  0
  7 65  1  0
  8 66  1  0
  8 67  1  0
  9 68  1  0
  9 69  1  0
 10 70  1  0
 10 71  1  0
 11 72  1  0
 11 73  1  0
 12 74  1  0
 12 75  1  0
 13 76  1  0
 13 77  1  0
 14 78  1  1
 15 79  1  0
 16 80  1  6
 17 81  1  0
 17 82  1  0
 17 83  1  0
 18 84  1  6
 22 85  1  1
 23 86  1  0
 23 87  1  0
 26 88  1  0
 26 89  1  0
 26 90  1  0
 28 91  1  0
 31 92  1  1
 32 93  1  6
 33 94  1  0
 33 95  1  0
 33 96  1  0
 38 97  1  0
 39 98  1  0
 42 99  1  1
 43100  1  6
 44101  1  0
 44102  1  0
 44103  1  0
 45104  1  0
 45105  1  0
 45106  1  0
 46107  1  0
 49108  1  1
 50109  1  0
 50110  1  0
 50111  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0      13.190  -1.396  -0.403  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.728  -1.058  -0.529  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.974  -1.629   0.637  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.502  -1.316   0.562  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.858  -1.874  -0.678  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.390  -1.556  -0.742  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.143  -0.067  -0.753  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.632   0.192  -0.815  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.423   1.690  -0.829  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.997   2.115  -0.879  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.241   1.633  -2.085  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.811   2.100  -2.085  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.018   1.643  -0.902  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.922   0.159  -0.781  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.311  -0.364  -1.896  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.328  -0.306   0.533  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.217   0.206   1.609  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.135   0.094   0.644  0.00  0.00           C+0
HETATM   19  O   UNK     0      -1.802  -0.488  -0.398  0.00  0.00           O+0
HETATM   20  C   UNK     0      -2.567  -1.507  -0.764  0.00  0.00           C+0
HETATM   21  O   UNK     0      -2.145  -2.670  -1.019  0.00  0.00           O+0
HETATM   22  C   UNK     0      -4.039  -1.328  -0.902  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.644  -2.641  -1.316  0.00  0.00           C+0
HETATM   24  O   UNK     0      -4.267  -3.696  -0.449  0.00  0.00           O+0
HETATM   25  C   UNK     0      -4.770  -4.982  -0.724  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.456  -6.157   0.092  0.00  0.00           C+0
HETATM   27  O   UNK     0      -5.534  -5.123  -1.731  0.00  0.00           O+0
HETATM   28  N   UNK     0      -4.410  -0.247  -1.778  0.00  0.00           N+0
HETATM   29  C   UNK     0      -5.561   0.557  -1.539  0.00  0.00           C+0
HETATM   30  O   UNK     0      -5.816   1.375  -2.494  0.00  0.00           O+0
HETATM   31  C   UNK     0      -6.388   0.488  -0.352  0.00  0.00           C+0
HETATM   32  C   UNK     0      -7.828   0.409  -0.954  0.00  0.00           C+0
HETATM   33  C   UNK     0      -8.172   1.699  -1.628  0.00  0.00           C+0
HETATM   34  O   UNK     0      -8.751   0.131   0.020  0.00  0.00           O+0
HETATM   35  S   UNK     0      -9.531  -1.313  -0.287  0.00  0.00           S+0
HETATM   36  O   UNK     0      -9.042  -2.309   0.724  0.00  0.00           O+0
HETATM   37  O   UNK     0      -9.302  -1.809  -1.683  0.00  0.00           O+0
HETATM   38  O   UNK     0     -11.197  -1.183  -0.077  0.00  0.00           O+0
HETATM   39  N   UNK     0      -6.332   1.513   0.635  0.00  0.00           N+0
HETATM   40  C   UNK     0      -5.554   1.884   1.698  0.00  0.00           C+0
HETATM   41  O   UNK     0      -5.965   1.519   2.902  0.00  0.00           O+0
HETATM   42  C   UNK     0      -4.298   2.631   1.911  0.00  0.00           C+0
HETATM   43  C   UNK     0      -3.763   3.466   0.829  0.00  0.00           C+0
HETATM   44  C   UNK     0      -2.473   4.130   1.363  0.00  0.00           C+0
HETATM   45  C   UNK     0      -3.318   2.812  -0.432  0.00  0.00           C+0
HETATM   46  N   UNK     0      -3.355   1.917   2.760  0.00  0.00           N+0
HETATM   47  C   UNK     0      -2.153   1.284   2.615  0.00  0.00           C+0
HETATM   48  O   UNK     0      -1.131   1.937   3.111  0.00  0.00           O+0
HETATM   49  C   UNK     0      -1.688  -0.004   2.021  0.00  0.00           C+0
HETATM   50  C   UNK     0      -2.615  -1.159   2.289  0.00  0.00           C+0
HETATM   51  H   UNK     0      13.784  -0.603  -0.920  0.00  0.00           H+0
HETATM   52  H   UNK     0      13.355  -2.382  -0.901  0.00  0.00           H+0
HETATM   53  H   UNK     0      13.498  -1.504   0.658  0.00  0.00           H+0
HETATM   54  H   UNK     0      11.581   0.047  -0.535  0.00  0.00           H+0
HETATM   55  H   UNK     0      11.376  -1.469  -1.501  0.00  0.00           H+0
HETATM   56  H   UNK     0      11.365  -1.123   1.556  0.00  0.00           H+0
HETATM   57  H   UNK     0      11.202  -2.693   0.728  0.00  0.00           H+0
HETATM   58  H   UNK     0       9.399  -0.223   0.573  0.00  0.00           H+0
HETATM   59  H   UNK     0       9.005  -1.819   1.429  0.00  0.00           H+0
HETATM   60  H   UNK     0       8.961  -2.992  -0.709  0.00  0.00           H+0
HETATM   61  H   UNK     0       9.325  -1.513  -1.613  0.00  0.00           H+0
HETATM   62  H   UNK     0       6.981  -2.022  -1.664  0.00  0.00           H+0
HETATM   63  H   UNK     0       6.908  -1.983   0.162  0.00  0.00           H+0
HETATM   64  H   UNK     0       7.673   0.444  -1.563  0.00  0.00           H+0
HETATM   65  H   UNK     0       7.500   0.364   0.207  0.00  0.00           H+0
HETATM   66  H   UNK     0       5.186  -0.320  -1.677  0.00  0.00           H+0
HETATM   67  H   UNK     0       5.211  -0.253   0.111  0.00  0.00           H+0
HETATM   68  H   UNK     0       5.893   2.089   0.089  0.00  0.00           H+0
HETATM   69  H   UNK     0       6.016   2.119  -1.679  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.505   1.762   0.061  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.983   3.225  -0.822  0.00  0.00           H+0
HETATM   72  H   UNK     0       3.712   2.109  -2.994  0.00  0.00           H+0
HETATM   73  H   UNK     0       3.302   0.543  -2.132  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.808   3.203  -2.152  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.325   1.720  -3.013  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.013   2.091  -1.028  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.444   2.137  -0.007  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.976  -0.237  -0.798  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.442   0.198  -2.202  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.427  -1.420   0.529  0.00  0.00           H+0
HETATM   81  H   UNK     0       1.173   1.274   1.815  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.241  -0.434   2.539  0.00  0.00           H+0
HETATM   83  H   UNK     0       2.272   0.054   1.213  0.00  0.00           H+0
HETATM   84  H   UNK     0      -1.064   1.238   0.477  0.00  0.00           H+0
HETATM   85  H   UNK     0      -4.428  -1.071   0.076  0.00  0.00           H+0
HETATM   86  H   UNK     0      -4.346  -2.949  -2.341  0.00  0.00           H+0
HETATM   87  H   UNK     0      -5.755  -2.592  -1.274  0.00  0.00           H+0
HETATM   88  H   UNK     0      -4.011  -6.927  -0.599  0.00  0.00           H+0
HETATM   89  H   UNK     0      -3.758  -5.908   0.907  0.00  0.00           H+0
HETATM   90  H   UNK     0      -5.395  -6.564   0.535  0.00  0.00           H+0
HETATM   91  H   UNK     0      -3.775  -0.088  -2.610  0.00  0.00           H+0
HETATM   92  H   UNK     0      -6.307  -0.565   0.031  0.00  0.00           H+0
HETATM   93  H   UNK     0      -7.829  -0.396  -1.721  0.00  0.00           H+0
HETATM   94  H   UNK     0      -7.495   2.534  -1.426  0.00  0.00           H+0
HETATM   95  H   UNK     0      -8.252   1.575  -2.744  0.00  0.00           H+0
HETATM   96  H   UNK     0      -9.194   2.059  -1.325  0.00  0.00           H+0
HETATM   97  H   UNK     0     -11.389  -0.230   0.154  0.00  0.00           H+0
HETATM   98  H   UNK     0      -7.190   2.193   0.512  0.00  0.00           H+0
HETATM   99  H   UNK     0      -4.693   3.507   2.610  0.00  0.00           H+0
HETATM  100  H   UNK     0      -4.452   4.322   0.653  0.00  0.00           H+0
HETATM  101  H   UNK     0      -2.538   4.205   2.453  0.00  0.00           H+0
HETATM  102  H   UNK     0      -1.568   3.612   0.998  0.00  0.00           H+0
HETATM  103  H   UNK     0      -2.438   5.176   0.961  0.00  0.00           H+0
HETATM  104  H   UNK     0      -4.072   3.019  -1.220  0.00  0.00           H+0
HETATM  105  H   UNK     0      -2.329   3.155  -0.803  0.00  0.00           H+0
HETATM  106  H   UNK     0      -3.301   1.730  -0.258  0.00  0.00           H+0
HETATM  107  H   UNK     0      -3.727   1.909   3.792  0.00  0.00           H+0
HETATM  108  H   UNK     0      -0.773  -0.369   2.638  0.00  0.00           H+0
HETATM  109  H   UNK     0      -2.470  -1.592   3.320  0.00  0.00           H+0
HETATM  110  H   UNK     0      -2.393  -1.966   1.600  0.00  0.00           H+0
HETATM  111  H   UNK     0      -3.669  -0.814   2.263  0.00  0.00           H+0
CONECT    1    2   51   52   53                                             
CONECT    2    1    3   54   55                                             
CONECT    3    2    4   56   57                                             
CONECT    4    3    5   58   59                                             
CONECT    5    4    6   60   61                                             
CONECT    6    5    7   62   63                                             
CONECT    7    6    8   64   65                                             
CONECT    8    7    9   66   67                                             
CONECT    9    8   10   68   69                                             
CONECT   10    9   11   70   71                                             
CONECT   11   10   12   72   73                                             
CONECT   12   11   13   74   75                                             
CONECT   13   12   14   76   77                                             
CONECT   14   13   15   16   78                                             
CONECT   15   14   79                                                       
CONECT   16   14   17   18   80                                             
CONECT   17   16   81   82   83                                             
CONECT   18   16   19   49   84                                             
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   28   85                                             
CONECT   23   22   24   86   87                                             
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25   88   89   90                                             
CONECT   27   25                                                            
CONECT   28   22   29   91                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   39   92                                             
CONECT   32   31   33   34   93                                             
CONECT   33   32   94   95   96                                             
CONECT   34   32   35                                                       
CONECT   35   34   36   37   38                                             
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   35   97                                                       
CONECT   39   31   40   98                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   46   99                                             
CONECT   43   42   44   45  100                                             
CONECT   44   43  101  102  103                                             
CONECT   45   43  104  105  106                                             
CONECT   46   42   47  107                                                  
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   18  108                                             
CONECT   50   49  109  110  111                                             
CONECT   51    1                                                            
CONECT   52    1                                                            
CONECT   53    1                                                            
CONECT   54    2                                                            
CONECT   55    2                                                            
CONECT   56    3                                                            
CONECT   57    3                                                            
CONECT   58    4                                                            
CONECT   59    4                                                            
CONECT   60    5                                                            
CONECT   61    5                                                            
CONECT   62    6                                                            
CONECT   63    6                                                            
CONECT   64    7                                                            
CONECT   65    7                                                            
CONECT   66    8                                                            
CONECT   67    8                                                            
CONECT   68    9                                                            
CONECT   69    9                                                            
CONECT   70   10                                                            
CONECT   71   10                                                            
CONECT   72   11                                                            
CONECT   73   11                                                            
CONECT   74   12                                                            
CONECT   75   12                                                            
CONECT   76   13                                                            
CONECT   77   13                                                            
CONECT   78   14                                                            
CONECT   79   15                                                            
CONECT   80   16                                                            
CONECT   81   17                                                            
CONECT   82   17                                                            
CONECT   83   17                                                            
CONECT   84   18                                                            
CONECT   85   22                                                            
CONECT   86   23                                                            
CONECT   87   23                                                            
CONECT   88   26                                                            
CONECT   89   26                                                            
CONECT   90   26                                                            
CONECT   91   28                                                            
CONECT   92   31                                                            
CONECT   93   32                                                            
CONECT   94   33                                                            
CONECT   95   33                                                            
CONECT   96   33                                                            
CONECT   97   38                                                            
CONECT   98   39                                                            
CONECT   99   42                                                            
CONECT  100   43                                                            
CONECT  101   44                                                            
CONECT  102   44                                                            
CONECT  103   44                                                            
CONECT  104   45                                                            
CONECT  105   45                                                            
CONECT  106   45                                                            
CONECT  107   46                                                            
CONECT  108   49                                                            
CONECT  109   50                                                            
CONECT  110   50                                                            
CONECT  111   50                                                            
MASTER        0    0    0    0    0    0    0    0  111    0  222    0
END

RDKit          3D

111111  0  0  0  0  0  0  0  0999 V2000
   13.1899   -1.3956   -0.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7276   -1.0583   -0.5291 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9737   -1.6288    0.6374 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5017   -1.3162    0.5622 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8585   -1.8737   -0.6775 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3903   -1.5561   -0.7415 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1427   -0.0667   -0.7530 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6323    0.1924   -0.8154 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4226    1.6905   -0.8286 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9973    2.1150   -0.8789 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2415    1.6326   -2.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8105    2.1005   -2.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0179    1.6432   -0.9024 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9216    0.1587   -0.7811 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3110   -0.3641   -1.8957 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3275   -0.3055    0.5333 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2170    0.2062    1.6091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1354    0.0943    0.6439 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8017   -0.4877   -0.3981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5673   -1.5070   -0.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1453   -2.6699   -1.0189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0389   -1.3284   -0.9021 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6445   -2.6409   -1.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2670   -3.6955   -0.4494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7704   -4.9817   -0.7241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4563   -6.1569    0.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5343   -5.1235   -1.7313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4104   -0.2473   -1.7780 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5610    0.5571   -1.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8163    1.3750   -2.4937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3877    0.4883   -0.3516 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8281    0.4085   -0.9539 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.1719    1.6988   -1.6280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7514    0.1312    0.0197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5312   -1.3134   -0.2869 S   0  0  2  0  0  6  0  0  0  0  0  0
   -9.0416   -2.3093    0.7237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3022   -1.8088   -1.6834 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1973   -1.1834   -0.0765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3325    1.5134    0.6348 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5541    1.8835    1.6975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9650    1.5185    2.9019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2976    2.6311    1.9113 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7632    3.4660    0.8285 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4731    4.1296    1.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3181    2.8124   -0.4319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3549    1.9168    2.7603 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1528    1.2835    2.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1311    1.9374    3.1107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6877   -0.0037    2.0210 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6151   -1.1591    2.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7843   -0.6031   -0.9197 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3553   -2.3819   -0.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4980   -1.5035    0.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5810    0.0470   -0.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3763   -1.4689   -1.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3650   -1.1226    1.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2019   -2.6930    0.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3989   -0.2233    0.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0052   -1.8189    1.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9615   -2.9919   -0.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3254   -1.5129   -1.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9806   -2.0224   -1.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9084   -1.9830    0.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6730    0.4437   -1.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4996    0.3642    0.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1864   -0.3195   -1.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2109   -0.2525    0.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8925    2.0890    0.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0161    2.1192   -1.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5048    1.7618    0.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9833    3.2254   -0.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7124    2.1090   -2.9941 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3023    0.5426   -2.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8077    3.2034   -2.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3252    1.7201   -3.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0127    2.0909   -1.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4441    2.1373   -0.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9760   -0.2367   -0.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4424    0.1981   -2.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4274   -1.4195    0.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1733    1.2740    1.8145 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2411   -0.4341    2.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2716    0.0540    1.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0640    1.2376    0.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4285   -1.0715    0.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3462   -2.9486   -2.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7551   -2.5917   -1.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0114   -6.9268   -0.5994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7582   -5.9084    0.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3949   -6.5637    0.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7750   -0.0881   -2.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3072   -0.5651    0.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8287   -0.3958   -1.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4950    2.5340   -1.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2518    1.5754   -2.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1937    2.0587   -1.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3886   -0.2298    0.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1899    2.1933    0.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6934    3.5074    2.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4522    4.3224    0.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5384    4.2055    2.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5683    3.6123    0.9975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4384    5.1765    0.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0724    3.0191   -1.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3288    3.1549   -0.8030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3005    1.7296   -0.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7273    1.9089    3.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7726   -0.3687    2.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4702   -1.5924    3.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3927   -1.9661    1.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6693   -0.8143    2.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 22 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 35 34  1  6
 35 36  2  0
 35 37  2  0
 35 38  1  0
 31 39  1  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  1  0
 42 46  1  0
 46 47  1  0
 47 48  2  0
 47 49  1  0
 49 50  1  0
 49 18  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
  2 54  1  0
  2 55  1  0
  3 56  1  0
  3 57  1  0
  4 58  1  0
  4 59  1  0
  5 60  1  0
  5 61  1  0
  6 62  1  0
  6 63  1  0
  7 64  1  0
  7 65  1  0
  8 66  1  0
  8 67  1  0
  9 68  1  0
  9 69  1  0
 10 70  1  0
 10 71  1  0
 11 72  1  0
 11 73  1  0
 12 74  1  0
 12 75  1  0
 13 76  1  0
 13 77  1  0
 14 78  1  1
 15 79  1  0
 16 80  1  6
 17 81  1  0
 17 82  1  0
 17 83  1  0
 18 84  1  6
 22 85  1  1
 23 86  1  0
 23 87  1  0
 26 88  1  0
 26 89  1  0
 26 90  1  0
 28 91  1  0
 31 92  1  1
 32 93  1  6
 33 94  1  0
 33 95  1  0
 33 96  1  0
 38 97  1  0
 39 98  1  0
 42 99  1  1
 43100  1  6
 44101  1  0
 44102  1  0
 44103  1  0
 45104  1  0
 45105  1  0
 45106  1  0
 46107  1  0
 49108  1  1
 50109  1  0
 50110  1  0
 50111  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(1-{3-[(acetyloxy)methyl]-5,8,11-trihydroxy-13-(3-hydroxyhexadecan-2-yl)-12-methyl-2-oxo-9-(propan-2-yl)-1-oxa-4,7,10-triazacyclotrideca-4,7,10-trien-6-yl}ethoxy)sulfonate	Generator
(1-{3-[(acetyloxy)methyl]-5,8,11-trihydroxy-13-(3-hydroxyhexadecan-2-yl)-12-methyl-2-oxo-9-(propan-2-yl)-1-oxa-4,7,10-triazacyclotrideca-4,7,10-trien-6-yl}ethoxy)sulphonate	Generator
(1-{3-[(acetyloxy)methyl]-5,8,11-trihydroxy-13-(3-hydroxyhexadecan-2-yl)-12-methyl-2-oxo-9-(propan-2-yl)-1-oxa-4,7,10-triazacyclotrideca-4,7,10-trien-6-yl}ethoxy)sulphonic acid	Generator

Chemical Formula

C₃₄H₆₁N₃O₁₂S

Average Mass

735.9300 Da

Monoisotopic Mass

735.39760 Da

IUPAC Name

[(1S)-1-[(3S,6S,12S,13R)-3-[(acetyloxy)methyl]-13-[(2R,3S)-3-hydroxyhexadecan-2-yl]-12-methyl-2,5,8,11-tetraoxo-9-(propan-2-yl)-1-oxa-4,7,10-triazacyclotridecan-6-yl]ethoxy]sulfonic acid

Traditional Name

(1S)-1-[(3S,6S,12S,13R)-3-[(acetyloxy)methyl]-13-[(2R,3S)-3-hydroxyhexadecan-2-yl]-9-isopropyl-12-methyl-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridecan-6-yl]ethoxysulfonic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCC(O)C(C)C1OC(=O)C(COC(C)=O)NC(=O)C(NC(=O)C(NC(=O)C1C)C(C)C)C(C)OS(O)(=O)=O

InChI Identifier

InChI=1S/C34H61N3O12S/c1-8-9-10-11-12-13-14-15-16-17-18-19-27(39)22(4)30-23(5)31(40)36-28(21(2)3)32(41)37-29(24(6)49-50(44,45)46)33(42)35-26(34(43)48-30)20-47-25(7)38/h21-24,26-30,39H,8-20H2,1-7H3,(H,35,42)(H,36,40)(H,37,41)(H,44,45,46)

InChI Key

CJLJASOVVWRIFV-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Penicillium sp.	NPAtlas	8968400

Chemical Taxonomy

Classification

Not classified

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	2.42	ALOGPS
logP	2.51	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	-1.8	ChemAxon
pKa (Strongest Basic)	-0.76	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	223.73 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	182.46 m³·mol⁻¹	ChemAxon
Polarizability	79.51 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA012383

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78444227

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85254467

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Morino T, Shimada K, Masuda A, Nishimoto M, Saito S: Stevastelin A3, D3 and E3, novel congeners from a high producing mutant of Penicillium sp. J Antibiot (Tokyo). 1996 Oct;49(10):1049-51. doi: 10.7164/antibiotics.49.1049. [PubMed:8968400 ]

Showing NP-Card for Stevastelin A3 (NP0023346)

MOL for NP0023346 (Stevastelin A3)

3D MOL for NP0023346 (Stevastelin A3)

3D SDF for NP0023346 (Stevastelin A3)

3D-SDF for NP0023346 (Stevastelin A3)

PDB for NP0023346 (Stevastelin A3)

3D PDB for NP0023346 (Stevastelin A3)

SMILES for NP0023346 (Stevastelin A3)

INCHI for NP0023346 (Stevastelin A3)

Structure for NP0023346 (Stevastelin A3)

3D Structure for NP0023346 (Stevastelin A3)