NP-MRD: Showing NP-Card for Emmyguyacin A (NP0004057)

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Record Information

Version

2.0

Created at

2020-12-09 01:33:42 UTC

Updated at

2021-07-15 16:48:07 UTC

NP-MRD ID

NP0004057

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Emmyguyacin A

Provided By

NPAtlas

Description

Emmyguyacin A is found in Unknown-fungus sp. Emmyguyacin A was first documented in 2002 (PMID: 11858739). Based on a literature review very few articles have been published on (2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-4-yl 17-[(carboxycarbonyl)oxy]docosanoate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012117503D          

116117  0  0  0  0            999 V2000
   12.2378    1.9953   -1.8689 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5732    1.1612   -0.6568 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2870   -0.2709   -0.8254 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9424   -0.7221   -1.1287 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7567   -0.5806   -0.2987 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1033    0.6649    0.0806 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8202    0.3250    0.9433 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1530   -0.3723    2.1879 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9041   -0.7238    2.9657 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0524   -1.7001    2.1746 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8692   -2.0837    3.0698 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0846   -3.1228    2.3734 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4480   -2.6757    1.0870 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4297   -1.6326    1.3664 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7211   -1.1567    0.0715 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1193   -2.2970   -0.6121 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3438   -2.1311   -1.8277 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9223   -1.5007   -2.0183 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3754   -0.1292   -1.9288 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2690    0.7136   -0.7193 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0711    2.0454   -0.9504 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4969    1.5984   -1.1751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0163    1.5629   -2.3121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1933    1.2277   -0.0748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5368    0.7525   -0.0796 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5308   -0.6845    0.4510 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9543   -1.5470   -0.4821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9437   -1.1133    0.6848 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0473   -2.5748    1.0611 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.3985   -2.9232    1.1203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5704   -0.3313    1.6643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7140    0.9803    1.1925 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.6022    0.9209    0.1227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8049    1.6020    0.3656 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.9917    2.5963   -0.5169 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4797    2.3155   -1.7411 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.6973    3.1405   -2.1184 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.7192    2.8963   -1.2044 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6701    0.8674   -1.9847 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.4187    0.7566   -3.1835 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3513    0.0998   -0.8820 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.7201    0.2731   -1.0163 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9441    0.6070    0.4779 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.4781   -0.4704    1.2204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4373    1.5853    0.7512 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6572    2.8081    0.0941 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8012    1.6352    0.7917 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7267    2.9761    0.4334 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9965    3.2458   -0.5570 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4494    4.0203    1.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1707    3.7060    2.1332 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3394    5.3287    0.7721 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5592    1.4715   -2.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8370    2.9497   -1.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1584    2.2139   -1.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7391    1.2542   -0.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2396    1.6576    0.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7676   -0.8838    0.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9513   -0.6408   -1.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6439   -0.3214   -2.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9746   -1.8589   -1.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9404   -1.2238   -0.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9930   -1.2223    0.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6222    1.1474   -0.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3615    1.3027    1.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1813   -0.2606    0.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6981   -1.3397    2.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7289    0.3226    2.8759 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3392    0.2502    3.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1579   -1.0733    3.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7044   -1.2081    1.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5957   -2.6369    1.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3301   -2.4855    3.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2876   -1.1770    3.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7908   -3.9831    2.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2396   -3.5172    3.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9430   -3.6079    0.6801 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1857   -2.3971    0.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6103   -2.1001    1.9830 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8190   -0.7607    1.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9834   -0.4172    0.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5192   -0.6536   -0.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5014   -2.9284    0.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9992   -3.0255   -0.8315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2320   -3.2213   -2.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0710   -1.7191   -2.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3282   -1.8956   -3.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6983   -2.1685   -1.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4934   -0.1107   -2.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8548    0.4305   -2.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1955    1.0582   -0.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6069    0.2778    0.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9960    2.6758   -0.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6220    2.4991   -1.8312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9304    0.7171   -1.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8843   -0.7165    1.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3838   -2.2440   -0.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5163   -0.9552   -0.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5382   -3.2634    0.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6566   -2.7265    2.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4966   -3.8955    1.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1940    1.5839    1.9871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6784    2.0477    1.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6858    2.6656   -2.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4663    4.2042   -2.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0761    2.7639   -3.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5959    2.7838   -1.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6905    0.4149   -2.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9741   -0.0622   -3.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1407   -0.9788   -1.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2450   -0.3794   -0.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7831    1.0526    1.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2738   -0.1501    2.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8699    1.8634    1.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0900    2.6346   -0.7622 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9417    6.0271    1.1926 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
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 32 45  1  0  0  0  0
 45 46  1  0  0  0  0
  6 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
 45 25  1  0  0  0  0
 43 34  1  0  0  0  0
  1 53  1  0  0  0  0
  1 54  1  0  0  0  0
  1 55  1  0  0  0  0
  2 56  1  0  0  0  0
  2 57  1  0  0  0  0
  3 58  1  0  0  0  0
  3 59  1  0  0  0  0
  4 60  1  0  0  0  0
  4 61  1  0  0  0  0
  5 62  1  0  0  0  0
  5 63  1  0  0  0  0
  6 64  1  6  0  0  0
  7 65  1  0  0  0  0
  7 66  1  0  0  0  0
  8 67  1  0  0  0  0
  8 68  1  0  0  0  0
  9 69  1  0  0  0  0
  9 70  1  0  0  0  0
 10 71  1  0  0  0  0
 10 72  1  0  0  0  0
 11 73  1  0  0  0  0
 11 74  1  0  0  0  0
 12 75  1  0  0  0  0
 12 76  1  0  0  0  0
 13 77  1  0  0  0  0
 13 78  1  0  0  0  0
 14 79  1  0  0  0  0
 14 80  1  0  0  0  0
 15 81  1  0  0  0  0
 15 82  1  0  0  0  0
 16 83  1  0  0  0  0
 16 84  1  0  0  0  0
 17 85  1  0  0  0  0
 17 86  1  0  0  0  0
 18 87  1  0  0  0  0
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 19 89  1  0  0  0  0
 19 90  1  0  0  0  0
 20 91  1  0  0  0  0
 20 92  1  0  0  0  0
 21 93  1  0  0  0  0
 21 94  1  0  0  0  0
 25 95  1  6  0  0  0
 26 96  1  1  0  0  0
 27 97  1  0  0  0  0
 28 98  1  6  0  0  0
 29 99  1  0  0  0  0
 29100  1  0  0  0  0
 30101  1  0  0  0  0
 32102  1  1  0  0  0
 34103  1  1  0  0  0
 36104  1  6  0  0  0
 37105  1  0  0  0  0
 37106  1  0  0  0  0
 38107  1  0  0  0  0
 39108  1  6  0  0  0
 40109  1  0  0  0  0
 41110  1  1  0  0  0
 42111  1  0  0  0  0
 43112  1  1  0  0  0
 44113  1  0  0  0  0
 45114  1  1  0  0  0
 46115  1  0  0  0  0
 52116  1  0  0  0  0
M  END

     RDKit          3D

116117  0  0  0  0  0  0  0  0999 V2000
   12.2378    1.9953   -1.8689 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5732    1.1612   -0.6568 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2870   -0.2709   -0.8254 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9424   -0.7221   -1.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7567   -0.5806   -0.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1033    0.6649    0.0806 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8202    0.3250    0.9433 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1530   -0.3723    2.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9041   -0.7238    2.9657 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0524   -1.7001    2.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8692   -2.0837    3.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0846   -3.1228    2.3734 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4480   -2.6757    1.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4297   -1.6326    1.3664 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7211   -1.1567    0.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1193   -2.2970   -0.6121 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3438   -2.1311   -1.8277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9223   -1.5007   -2.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3754   -0.1292   -1.9288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2690    0.7136   -0.7193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0711    2.0454   -0.9504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4969    1.5984   -1.1751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0163    1.5629   -2.3121 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012117503D          

116117  0  0  0  0            999 V2000
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    4.2876   -1.1770    3.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7908   -3.9831    2.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8190   -0.7607    1.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5014   -2.9284    0.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9992   -3.0255   -0.8315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2320   -3.2213   -2.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0710   -1.7191   -2.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.0761    2.7639   -3.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.6905    0.4149   -2.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9741   -0.0622   -3.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1407   -0.9788   -1.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2450   -0.3794   -0.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7831    1.0526    1.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2738   -0.1501    2.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8699    1.8634    1.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0900    2.6346   -0.7622 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9417    6.0271    1.1926 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
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 28 29  1  0  0  0  0
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 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
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  6 47  1  0  0  0  0
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 45 25  1  0  0  0  0
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  1 53  1  0  0  0  0
  1 54  1  0  0  0  0
  1 55  1  0  0  0  0
  2 56  1  0  0  0  0
  2 57  1  0  0  0  0
  3 58  1  0  0  0  0
  3 59  1  0  0  0  0
  4 60  1  0  0  0  0
  4 61  1  0  0  0  0
  5 62  1  0  0  0  0
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  6 64  1  6  0  0  0
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 37106  1  0  0  0  0
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 41110  1  1  0  0  0
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 43112  1  1  0  0  0
 44113  1  0  0  0  0
 45114  1  1  0  0  0
 46115  1  0  0  0  0
 52116  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0004057

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C(=O)O[C@@]([H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([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])C([H])([H])C([H])([H])C([H])([H])C(=O)O[C@]1([H])[C@@]([H])(O[H])[C@@]([H])(O[C@@]2([H])O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])O[C@]([H])(C([H])([H])O[H])[C@@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C36H64O16/c1-2-3-15-18-23(48-34(47)33(45)46)19-16-13-11-9-7-5-4-6-8-10-12-14-17-20-26(39)51-32-28(41)25(22-38)50-36(31(32)44)52-35-30(43)29(42)27(40)24(21-37)49-35/h23-25,27-32,35-38,40-44H,2-22H2,1H3,(H,45,46)/t23-,24+,25+,27-,28+,29-,30+,31+,32-,35+,36+/m0/s1

> <INCHI_KEY>
RFJAERMDCUNUEE-DIHKUZNTSA-N

> <FORMULA>
C36H64O16

> <MOLECULAR_WEIGHT>
752.892

> <EXACT_MASS>
752.419435981

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
116

> <JCHEM_AVERAGE_POLARIZABILITY>
81.07611375748854

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-4-yl (17S)-17-[(carboxycarbonyl)oxy]docosanoate

> <ALOGPS_LOGP>
3.03

> <JCHEM_LOGP>
4.1324253903333314

> <ALOGPS_LOGS>
-4.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.9277596584982

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.035034487652153

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981084769765216

> <JCHEM_POLAR_SURFACE_AREA>
259.2

> <JCHEM_REFRACTIVITY>
182.15000000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
29

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.04e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-4-yl (17S)-17-[(carboxycarbonyl)oxy]docosanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

116117  0  0  0  0  0  0  0  0999 V2000
   12.2378    1.9953   -1.8689 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5732    1.1612   -0.6568 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2870   -0.2709   -0.8254 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9424   -0.7221   -1.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7567   -0.5806   -0.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1033    0.6649    0.0806 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8202    0.3250    0.9433 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1530   -0.3723    2.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9041   -0.7238    2.9657 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0524   -1.7001    2.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8692   -2.0837    3.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0846   -3.1228    2.3734 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4480   -2.6757    1.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4297   -1.6326    1.3664 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7211   -1.1567    0.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1193   -2.2970   -0.6121 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3438   -2.1311   -1.8277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9223   -1.5007   -2.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3754   -0.1292   -1.9288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2690    0.7136   -0.7193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0711    2.0454   -0.9504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4969    1.5984   -1.1751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0163    1.5629   -2.3121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1933    1.2277   -0.0748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5368    0.7525   -0.0796 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5308   -0.6845    0.4510 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9543   -1.5470   -0.4821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9437   -1.1133    0.6848 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0473   -2.5748    1.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3985   -2.9232    1.1203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5704   -0.3313    1.6643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7140    0.9803    1.1925 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.6022    0.9209    0.1227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8049    1.6020    0.3656 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.9917    2.5963   -0.5169 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4797    2.3155   -1.7411 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.6973    3.1405   -2.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7192    2.8963   -1.2044 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6701    0.8674   -1.9847 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.4187    0.7566   -3.1835 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3513    0.0998   -0.8820 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.7201    0.2731   -1.0163 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9441    0.6070    0.4779 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.4781   -0.4704    1.2204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4373    1.5853    0.7512 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6572    2.8081    0.0941 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8012    1.6352    0.7917 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7267    2.9761    0.4334 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9965    3.2458   -0.5570 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4494    4.0203    1.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1707    3.7060    2.1332 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3394    5.3287    0.7721 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5592    1.4715   -2.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8370    2.9497   -1.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1584    2.2139   -1.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7391    1.2542   -0.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2396    1.6576    0.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7676   -0.8838    0.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9513   -0.6408   -1.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6439   -0.3214   -2.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9746   -1.8589   -1.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9404   -1.2238   -0.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9930   -1.2223    0.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6222    1.1474   -0.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3615    1.3027    1.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1813   -0.2606    0.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6981   -1.3397    2.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7289    0.3226    2.8759 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3392    0.2502    3.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1579   -1.0733    3.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7044   -1.2081    1.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5957   -2.6369    1.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3301   -2.4855    3.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2876   -1.1770    3.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7908   -3.9831    2.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2396   -3.5172    3.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9430   -3.6079    0.6801 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1857   -2.3971    0.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6103   -2.1001    1.9830 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8190   -0.7607    1.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9834   -0.4172    0.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5192   -0.6536   -0.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5014   -2.9284    0.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9992   -3.0255   -0.8315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2320   -3.2213   -2.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0710   -1.7191   -2.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3282   -1.8956   -3.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6983   -2.1685   -1.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4934   -0.1107   -2.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8548    0.4305   -2.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1955    1.0582   -0.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6069    0.2778    0.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9960    2.6758   -0.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6220    2.4991   -1.8312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9304    0.7171   -1.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8843   -0.7165    1.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3838   -2.2440   -0.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5163   -0.9552   -0.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5382   -3.2634    0.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6566   -2.7265    2.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4966   -3.8955    1.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1940    1.5839    1.9871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6784    2.0477    1.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6858    2.6656   -2.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4663    4.2042   -2.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0761    2.7639   -3.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5959    2.7838   -1.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6905    0.4149   -2.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9741   -0.0622   -3.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1407   -0.9788   -1.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2450   -0.3794   -0.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7831    1.0526    1.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2738   -0.1501    2.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8699    1.8634    1.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0900    2.6346   -0.7622 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9417    6.0271    1.1926 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
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 28 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 36 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 32 45  1  0
 45 46  1  0
  6 47  1  0
 47 48  1  0
 48 49  2  0
 48 50  1  0
 50 51  2  0
 50 52  1  0
 45 25  1  0
 43 34  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
  2 56  1  0
  2 57  1  0
  3 58  1  0
  3 59  1  0
  4 60  1  0
  4 61  1  0
  5 62  1  0
  5 63  1  0
  6 64  1  6
  7 65  1  0
  7 66  1  0
  8 67  1  0
  8 68  1  0
  9 69  1  0
  9 70  1  0
 10 71  1  0
 10 72  1  0
 11 73  1  0
 11 74  1  0
 12 75  1  0
 12 76  1  0
 13 77  1  0
 13 78  1  0
 14 79  1  0
 14 80  1  0
 15 81  1  0
 15 82  1  0
 16 83  1  0
 16 84  1  0
 17 85  1  0
 17 86  1  0
 18 87  1  0
 18 88  1  0
 19 89  1  0
 19 90  1  0
 20 91  1  0
 20 92  1  0
 21 93  1  0
 21 94  1  0
 25 95  1  6
 26 96  1  1
 27 97  1  0
 28 98  1  6
 29 99  1  0
 29100  1  0
 30101  1  0
 32102  1  1
 34103  1  1
 36104  1  6
 37105  1  0
 37106  1  0
 38107  1  0
 39108  1  6
 40109  1  0
 41110  1  1
 42111  1  0
 43112  1  1
 44113  1  0
 45114  1  1
 46115  1  0
 52116  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      12.238   1.995  -1.869  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.573   1.161  -0.657  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.287  -0.271  -0.825  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.942  -0.722  -1.129  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.757  -0.581  -0.299  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.103   0.665   0.081  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.820   0.325   0.943  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.153  -0.372   2.188  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.904  -0.724   2.966  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.052  -1.700   2.175  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.869  -2.084   3.070  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.085  -3.123   2.373  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.448  -2.676   1.087  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.430  -1.633   1.366  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.721  -1.157   0.072  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.119  -2.297  -0.612  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.344  -2.131  -1.828  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.922  -1.501  -2.018  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.375  -0.129  -1.929  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.269   0.714  -0.719  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.071   2.045  -0.950  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.497   1.598  -1.175  0.00  0.00           C+0
HETATM   23  O   UNK     0      -4.016   1.563  -2.312  0.00  0.00           O+0
HETATM   24  O   UNK     0      -4.193   1.228  -0.075  0.00  0.00           O+0
HETATM   25  C   UNK     0      -5.537   0.753  -0.080  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.531  -0.685   0.451  0.00  0.00           C+0
HETATM   27  O   UNK     0      -4.954  -1.547  -0.482  0.00  0.00           O+0
HETATM   28  C   UNK     0      -6.944  -1.113   0.685  0.00  0.00           C+0
HETATM   29  C   UNK     0      -7.047  -2.575   1.061  0.00  0.00           C+0
HETATM   30  O   UNK     0      -8.399  -2.923   1.120  0.00  0.00           O+0
HETATM   31  O   UNK     0      -7.570  -0.331   1.664  0.00  0.00           O+0
HETATM   32  C   UNK     0      -7.714   0.980   1.192  0.00  0.00           C+0
HETATM   33  O   UNK     0      -8.602   0.921   0.123  0.00  0.00           O+0
HETATM   34  C   UNK     0      -9.805   1.602   0.366  0.00  0.00           C+0
HETATM   35  O   UNK     0      -9.992   2.596  -0.517  0.00  0.00           O+0
HETATM   36  C   UNK     0     -10.480   2.316  -1.741  0.00  0.00           C+0
HETATM   37  C   UNK     0     -11.697   3.140  -2.118  0.00  0.00           C+0
HETATM   38  O   UNK     0     -12.719   2.896  -1.204  0.00  0.00           O+0
HETATM   39  C   UNK     0     -10.670   0.867  -1.985  0.00  0.00           C+0
HETATM   40  O   UNK     0     -11.419   0.757  -3.184  0.00  0.00           O+0
HETATM   41  C   UNK     0     -11.351   0.100  -0.882  0.00  0.00           C+0
HETATM   42  O   UNK     0     -12.720   0.273  -1.016  0.00  0.00           O+0
HETATM   43  C   UNK     0     -10.944   0.607   0.478  0.00  0.00           C+0
HETATM   44  O   UNK     0     -10.478  -0.470   1.220  0.00  0.00           O+0
HETATM   45  C   UNK     0      -6.437   1.585   0.751  0.00  0.00           C+0
HETATM   46  O   UNK     0      -6.657   2.808   0.094  0.00  0.00           O+0
HETATM   47  O   UNK     0       9.801   1.635   0.792  0.00  0.00           O+0
HETATM   48  C   UNK     0       9.727   2.976   0.433  0.00  0.00           C+0
HETATM   49  O   UNK     0       8.996   3.246  -0.557  0.00  0.00           O+0
HETATM   50  C   UNK     0      10.449   4.020   1.157  0.00  0.00           C+0
HETATM   51  O   UNK     0      11.171   3.706   2.133  0.00  0.00           O+0
HETATM   52  O   UNK     0      10.339   5.329   0.772  0.00  0.00           O+0
HETATM   53  H   UNK     0      12.559   1.472  -2.807  0.00  0.00           H+0
HETATM   54  H   UNK     0      12.837   2.950  -1.749  0.00  0.00           H+0
HETATM   55  H   UNK     0      11.158   2.214  -1.897  0.00  0.00           H+0
HETATM   56  H   UNK     0      13.739   1.254  -0.542  0.00  0.00           H+0
HETATM   57  H   UNK     0      12.240   1.658   0.250  0.00  0.00           H+0
HETATM   58  H   UNK     0      12.768  -0.884   0.021  0.00  0.00           H+0
HETATM   59  H   UNK     0      12.951  -0.641  -1.704  0.00  0.00           H+0
HETATM   60  H   UNK     0      10.644  -0.321  -2.198  0.00  0.00           H+0
HETATM   61  H   UNK     0      10.975  -1.859  -1.422  0.00  0.00           H+0
HETATM   62  H   UNK     0       8.940  -1.224  -0.834  0.00  0.00           H+0
HETATM   63  H   UNK     0       9.993  -1.222   0.641  0.00  0.00           H+0
HETATM   64  H   UNK     0       8.622   1.147  -0.792  0.00  0.00           H+0
HETATM   65  H   UNK     0       7.362   1.303   1.127  0.00  0.00           H+0
HETATM   66  H   UNK     0       7.181  -0.261   0.261  0.00  0.00           H+0
HETATM   67  H   UNK     0       8.698  -1.340   2.086  0.00  0.00           H+0
HETATM   68  H   UNK     0       8.729   0.323   2.876  0.00  0.00           H+0
HETATM   69  H   UNK     0       6.339   0.250   3.080  0.00  0.00           H+0
HETATM   70  H   UNK     0       7.158  -1.073   3.964  0.00  0.00           H+0
HETATM   71  H   UNK     0       5.704  -1.208   1.263  0.00  0.00           H+0
HETATM   72  H   UNK     0       6.596  -2.637   1.956  0.00  0.00           H+0
HETATM   73  H   UNK     0       5.330  -2.486   3.994  0.00  0.00           H+0
HETATM   74  H   UNK     0       4.288  -1.177   3.343  0.00  0.00           H+0
HETATM   75  H   UNK     0       4.791  -3.983   2.172  0.00  0.00           H+0
HETATM   76  H   UNK     0       3.240  -3.517   3.008  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.943  -3.608   0.680  0.00  0.00           H+0
HETATM   78  H   UNK     0       4.186  -2.397   0.323  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.610  -2.100   1.983  0.00  0.00           H+0
HETATM   80  H   UNK     0       2.819  -0.761   1.930  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.983  -0.417   0.367  0.00  0.00           H+0
HETATM   82  H   UNK     0       2.519  -0.654  -0.501  0.00  0.00           H+0
HETATM   83  H   UNK     0       0.501  -2.928   0.121  0.00  0.00           H+0
HETATM   84  H   UNK     0       1.999  -3.026  -0.832  0.00  0.00           H+0
HETATM   85  H   UNK     0       0.232  -3.221  -2.271  0.00  0.00           H+0
HETATM   86  H   UNK     0       1.071  -1.719  -2.676  0.00  0.00           H+0
HETATM   87  H   UNK     0      -1.328  -1.896  -3.068  0.00  0.00           H+0
HETATM   88  H   UNK     0      -1.698  -2.168  -1.372  0.00  0.00           H+0
HETATM   89  H   UNK     0      -2.493  -0.111  -2.269  0.00  0.00           H+0
HETATM   90  H   UNK     0      -0.855   0.431  -2.808  0.00  0.00           H+0
HETATM   91  H   UNK     0      -0.196   1.058  -0.641  0.00  0.00           H+0
HETATM   92  H   UNK     0      -1.607   0.278   0.216  0.00  0.00           H+0
HETATM   93  H   UNK     0      -1.996   2.676  -0.060  0.00  0.00           H+0
HETATM   94  H   UNK     0      -1.622   2.499  -1.831  0.00  0.00           H+0
HETATM   95  H   UNK     0      -5.930   0.717  -1.104  0.00  0.00           H+0
HETATM   96  H   UNK     0      -4.884  -0.717   1.355  0.00  0.00           H+0
HETATM   97  H   UNK     0      -4.384  -2.244  -0.031  0.00  0.00           H+0
HETATM   98  H   UNK     0      -7.516  -0.955  -0.249  0.00  0.00           H+0
HETATM   99  H   UNK     0      -6.538  -3.263   0.398  0.00  0.00           H+0
HETATM  100  H   UNK     0      -6.657  -2.727   2.110  0.00  0.00           H+0
HETATM  101  H   UNK     0      -8.497  -3.896   1.214  0.00  0.00           H+0
HETATM  102  H   UNK     0      -8.194   1.584   1.987  0.00  0.00           H+0
HETATM  103  H   UNK     0      -9.678   2.048   1.398  0.00  0.00           H+0
HETATM  104  H   UNK     0      -9.686   2.666  -2.486  0.00  0.00           H+0
HETATM  105  H   UNK     0     -11.466   4.204  -2.268  0.00  0.00           H+0
HETATM  106  H   UNK     0     -12.076   2.764  -3.111  0.00  0.00           H+0
HETATM  107  H   UNK     0     -13.596   2.784  -1.659  0.00  0.00           H+0
HETATM  108  H   UNK     0      -9.691   0.415  -2.245  0.00  0.00           H+0
HETATM  109  H   UNK     0     -11.974  -0.062  -3.199  0.00  0.00           H+0
HETATM  110  H   UNK     0     -11.141  -0.979  -1.004  0.00  0.00           H+0
HETATM  111  H   UNK     0     -13.245  -0.379  -0.454  0.00  0.00           H+0
HETATM  112  H   UNK     0     -11.783   1.053   1.035  0.00  0.00           H+0
HETATM  113  H   UNK     0     -10.274  -0.150   2.148  0.00  0.00           H+0
HETATM  114  H   UNK     0      -5.870   1.863   1.695  0.00  0.00           H+0
HETATM  115  H   UNK     0      -7.090   2.635  -0.762  0.00  0.00           H+0
HETATM  116  H   UNK     0      10.942   6.027   1.193  0.00  0.00           H+0
CONECT    1    2   53   54   55                                             
CONECT    2    1    3   56   57                                             
CONECT    3    2    4   58   59                                             
CONECT    4    3    5   60   61                                             
CONECT    5    4    6   62   63                                             
CONECT    6    5    7   47   64                                             
CONECT    7    6    8   65   66                                             
CONECT    8    7    9   67   68                                             
CONECT    9    8   10   69   70                                             
CONECT   10    9   11   71   72                                             
CONECT   11   10   12   73   74                                             
CONECT   12   11   13   75   76                                             
CONECT   13   12   14   77   78                                             
CONECT   14   13   15   79   80                                             
CONECT   15   14   16   81   82                                             
CONECT   16   15   17   83   84                                             
CONECT   17   16   18   85   86                                             
CONECT   18   17   19   87   88                                             
CONECT   19   18   20   89   90                                             
CONECT   20   19   21   91   92                                             
CONECT   21   20   22   93   94                                             
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   45   95                                             
CONECT   26   25   27   28   96                                             
CONECT   27   26   97                                                       
CONECT   28   26   29   31   98                                             
CONECT   29   28   30   99  100                                             
CONECT   30   29  101                                                       
CONECT   31   28   32                                                       
CONECT   32   31   33   45  102                                             
CONECT   33   32   34                                                       
CONECT   34   33   35   43  103                                             
CONECT   35   34   36                                                       
CONECT   36   35   37   39  104                                             
CONECT   37   36   38  105  106                                             
CONECT   38   37  107                                                       
CONECT   39   36   40   41  108                                             
CONECT   40   39  109                                                       
CONECT   41   39   42   43  110                                             
CONECT   42   41  111                                                       
CONECT   43   41   44   34  112                                             
CONECT   44   43  113                                                       
CONECT   45   32   46   25  114                                             
CONECT   46   45  115                                                       
CONECT   47    6   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50  116                                                       
CONECT   53    1                                                            
CONECT   54    1                                                            
CONECT   55    1                                                            
CONECT   56    2                                                            
CONECT   57    2                                                            
CONECT   58    3                                                            
CONECT   59    3                                                            
CONECT   60    4                                                            
CONECT   61    4                                                            
CONECT   62    5                                                            
CONECT   63    5                                                            
CONECT   64    6                                                            
CONECT   65    7                                                            
CONECT   66    7                                                            
CONECT   67    8                                                            
CONECT   68    8                                                            
CONECT   69    9                                                            
CONECT   70    9                                                            
CONECT   71   10                                                            
CONECT   72   10                                                            
CONECT   73   11                                                            
CONECT   74   11                                                            
CONECT   75   12                                                            
CONECT   76   12                                                            
CONECT   77   13                                                            
CONECT   78   13                                                            
CONECT   79   14                                                            
CONECT   80   14                                                            
CONECT   81   15                                                            
CONECT   82   15                                                            
CONECT   83   16                                                            
CONECT   84   16                                                            
CONECT   85   17                                                            
CONECT   86   17                                                            
CONECT   87   18                                                            
CONECT   88   18                                                            
CONECT   89   19                                                            
CONECT   90   19                                                            
CONECT   91   20                                                            
CONECT   92   20                                                            
CONECT   93   21                                                            
CONECT   94   21                                                            
CONECT   95   25                                                            
CONECT   96   26                                                            
CONECT   97   27                                                            
CONECT   98   28                                                            
CONECT   99   29                                                            
CONECT  100   29                                                            
CONECT  101   30                                                            
CONECT  102   32                                                            
CONECT  103   34                                                            
CONECT  104   36                                                            
CONECT  105   37                                                            
CONECT  106   37                                                            
CONECT  107   38                                                            
CONECT  108   39                                                            
CONECT  109   40                                                            
CONECT  110   41                                                            
CONECT  111   42                                                            
CONECT  112   43                                                            
CONECT  113   44                                                            
CONECT  114   45                                                            
CONECT  115   46                                                            
CONECT  116   52                                                            
MASTER        0    0    0    0    0    0    0    0  116    0  234    0
END

RDKit          3D

116117  0  0  0  0  0  0  0  0999 V2000
   12.2378    1.9953   -1.8689 C   0  0  0  0  0  0  0  0  0  0  0  0
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 52116  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2R,3R,4S,5R,6R)-3,5-Dihydroxy-2-(hydroxymethyl)-6-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-4-yl 17-[(carboxycarbonyl)oxy]docosanoic acid	Generator

Chemical Formula

C₃₆H₆₄O₁₆

Average Mass

752.8920 Da

Monoisotopic Mass

752.41944 Da

IUPAC Name

(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-4-yl (17S)-17-[(carboxycarbonyl)oxy]docosanoate

Traditional Name

(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-4-yl (17S)-17-[(carboxycarbonyl)oxy]docosanoate

CAS Registry Number

Not Available

SMILES

CCCCCC(CCCCCCCCCCCCCCCC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O)OC(=O)C(O)=O

InChI Identifier

InChI=1S/C36H64O16/c1-2-3-15-18-23(48-34(47)33(45)46)19-16-13-11-9-7-5-4-6-8-10-12-14-17-20-26(39)51-32-28(41)25(22-38)50-36(31(32)44)52-35-30(43)29(42)27(40)24(21-37)49-35/h23-25,27-32,35-38,40-44H,2-22H2,1H3,(H,45,46)/t23?,24-,25-,27+,28-,29+,30-,31-,32+,35-,36-/m1/s1

InChI Key

RFJAERMDCUNUEE-DIHKUZNTSA-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
Unknown-fungus sp.	NPAtlas	11858739

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	3.03	ALOGPS
logP	4.13	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	3.04	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	259.2 Å²	ChemAxon
Rotatable Bond Count	29	ChemAxon
Refractivity	182.15 m³·mol⁻¹	ChemAxon
Polarizability	81.08 Å³	ChemAxon
Number of Rings	2	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

NPA020533

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8570741

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10395301

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Boros C, Katz B, Mitchell S, Pearce C, Swinbank K, Taylor D: Emmyguyacins A and B: unusual glycolipids from a sterile fungus species that inhibit the low-pH conformational change of hemagglutinin A during replication of influenza virus. J Nat Prod. 2002 Feb;65(2):108-14. doi: 10.1021/np010345a. [PubMed:11858739 ]

Showing NP-Card for Emmyguyacin A (NP0004057)

MOL for NP0004057 (Emmyguyacin A)

3D MOL for NP0004057 (Emmyguyacin A)

3D SDF for NP0004057 (Emmyguyacin A)

3D-SDF for NP0004057 (Emmyguyacin A)

PDB for NP0004057 (Emmyguyacin A)

3D PDB for NP0004057 (Emmyguyacin A)

SMILES for NP0004057 (Emmyguyacin A)

INCHI for NP0004057 (Emmyguyacin A)

Structure for NP0004057 (Emmyguyacin A)

3D Structure for NP0004057 (Emmyguyacin A)