Np mrd loader

Showing NP-Card for Flocculosin (NP0004597)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2020-12-09 02:02:44 UTC
Updated at2021-07-15 16:49:37 UTC
NP-MRD IDNP0004597
Secondary Accession NumbersNone
Natural Product Identification
Common NameFlocculosin
Provided ByNPAtlasNPAtlas Logo
Description Flocculosin is found in Pseudozyma and Anthracocystis flocculosa. Flocculosin was first documented in 2003 (PMID: 12732526). Based on a literature review very few articles have been published on 3,5-bis(acetyloxy)-6-[(1-{[(2R,3R,4R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}octadecan-2-yl)oxy]hexanoic acid.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0004597 (Flocculosin)


  Mrv1652307012117533D          

130131  0  0  0  0            999 V2000
    9.9325   -1.5400   -4.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9331   -1.3501   -2.9698 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3845   -2.0811   -1.7392 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3375   -1.8486   -0.6452 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7331   -2.5670    0.6160 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7500   -2.3876    1.7375 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5662   -0.9581    2.1584 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5823   -0.8168    3.2922 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2131   -1.3114    2.9247 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2255   -1.1952    4.0357 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0031    0.1869    4.5533 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5001    1.1859    3.5826 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1663    0.8406    2.9363 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1168    0.6711    3.9751 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2520    0.3461    3.5056 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0831    1.2601    2.7562 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6244    1.7671    1.4511 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3239    0.7277    0.4174 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4261   -0.0516    0.1955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1943   -1.0546   -0.7632 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0484   -0.9123   -1.8115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2193   -1.5975   -1.7960 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1407   -0.9781   -0.7618 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3750    0.3585   -1.1203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0542   -3.0888   -1.6157 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0785   -3.6150   -0.8876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8794   -4.5193   -1.5191 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1157   -3.8116   -1.6732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9006   -4.3790   -2.6454 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.3484   -4.0523   -2.3055 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.6214   -4.6034   -1.0446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6740   -5.8317   -2.8646 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9177   -6.0284   -4.0430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1266   -6.5908   -1.7118 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1260   -7.2365   -0.9628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2425   -5.7536   -0.7815 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2168   -6.5698   -0.3893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7562   -3.4301   -0.9325 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8862   -4.5874   -0.1509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2499   -2.3565   -0.0242 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0577   -2.6816    0.3822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7048    2.5323    0.8551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2656    3.8747    0.6854 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4098    4.6482    0.1328 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5285    6.0845    0.3311 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6230    7.1256   -0.1149 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2306    7.2233    0.3391 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7166    6.1865    0.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3855    5.5600    0.9130 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9281    5.8320   -1.2923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2622    8.4377    0.0562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6609    9.2052   -0.9907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3147   10.5415   -0.8373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4848    8.7978   -2.1731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7616    4.2214   -1.1804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9344    3.5659   -1.4316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2787    3.1187   -2.8349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7324    3.3321   -0.4906 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9526   -1.2547   -3.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9333   -2.6345   -4.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5943   -0.9580   -4.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9468   -1.7812   -3.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8419   -0.2774   -2.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3693   -1.7198   -1.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3936   -3.1704   -1.9609 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2523   -0.7640   -0.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3575   -2.2110   -1.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7479   -2.1933    0.9292 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8428   -3.6377    0.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7720   -2.8264    1.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0425   -2.9732    2.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5357   -0.5532    2.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1890   -0.3757    1.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4903    0.2834    3.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9929   -1.3621    4.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3009   -2.4169    2.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8719   -0.8644    1.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6073   -1.8059    4.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2637   -1.6261    3.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3005    0.1042    5.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9521    0.5632    5.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2319    1.2926    2.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3768    2.1528    4.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9217    1.5909    2.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2712   -0.1558    2.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5002   -0.1671    4.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1106    1.5416    4.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1955   -0.6728    2.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8147   -0.0100    4.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2235    2.1977    3.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1191    0.7902    2.6603 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1551    2.5093    1.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1259    1.2682   -0.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6044    0.1515    0.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1167   -0.9001   -1.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7183   -1.4420   -2.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6353   -0.9213    0.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0677   -1.5278   -0.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2859    0.4418   -1.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9956   -3.5140   -2.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6035   -4.7598   -2.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6832   -3.8391   -3.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0494   -4.4205   -3.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4008   -2.9410   -2.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4284   -5.1476   -1.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6835   -6.2801   -3.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5231   -5.9261   -4.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5153   -7.4379   -2.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1355   -6.9393   -0.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8448   -5.5337    0.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7265   -6.8998   -1.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9630   -3.6537   -1.6958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5442   -4.4362    0.5841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8227   -2.2883    0.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2866   -3.5702    0.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9164    4.3293    1.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4860    3.8387   -0.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3311    4.2254    0.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7847    6.2949    1.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5806    6.4253   -0.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6260    7.0710   -1.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1925    8.2164   -0.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2221    7.4589    1.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9696    6.5418   -2.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1328   10.3992   -0.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5702   11.2502   -0.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7401   10.9023   -1.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3785    2.6086   -3.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4926    4.0353   -3.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1471    2.4598   -2.7677 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  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 25 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 17 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 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
 46 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  2  0  0  0  0
 44 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  2  0  0  0  0
 40 20  1  0  0  0  0
 36 27  1  0  0  0  0
  1 59  1  0  0  0  0
  1 60  1  0  0  0  0
  1 61  1  0  0  0  0
  2 62  1  0  0  0  0
  2 63  1  0  0  0  0
  3 64  1  0  0  0  0
  3 65  1  0  0  0  0
  4 66  1  0  0  0  0
  4 67  1  0  0  0  0
  5 68  1  0  0  0  0
  5 69  1  0  0  0  0
  6 70  1  0  0  0  0
  6 71  1  0  0  0  0
  7 72  1  0  0  0  0
  7 73  1  0  0  0  0
  8 74  1  0  0  0  0
  8 75  1  0  0  0  0
  9 76  1  0  0  0  0
  9 77  1  0  0  0  0
 10 78  1  0  0  0  0
 10 79  1  0  0  0  0
 11 80  1  0  0  0  0
 11 81  1  0  0  0  0
 12 82  1  0  0  0  0
 12 83  1  0  0  0  0
 13 84  1  0  0  0  0
 13 85  1  0  0  0  0
 14 86  1  0  0  0  0
 14 87  1  0  0  0  0
 15 88  1  0  0  0  0
 15 89  1  0  0  0  0
 16 90  1  0  0  0  0
 16 91  1  0  0  0  0
 17 92  1  1  0  0  0
 18 93  1  0  0  0  0
 18 94  1  0  0  0  0
 20 95  1  6  0  0  0
 22 96  1  6  0  0  0
 23 97  1  0  0  0  0
 23 98  1  0  0  0  0
 24 99  1  0  0  0  0
 25100  1  6  0  0  0
 27101  1  6  0  0  0
 29102  1  6  0  0  0
 30103  1  0  0  0  0
 30104  1  0  0  0  0
 31105  1  0  0  0  0
 32106  1  6  0  0  0
 33107  1  0  0  0  0
 34108  1  6  0  0  0
 35109  1  0  0  0  0
 36110  1  1  0  0  0
 37111  1  0  0  0  0
 38112  1  6  0  0  0
 39113  1  0  0  0  0
 40114  1  1  0  0  0
 41115  1  0  0  0  0
 43116  1  0  0  0  0
 43117  1  0  0  0  0
 44118  1  1  0  0  0
 45119  1  0  0  0  0
 45120  1  0  0  0  0
 46121  1  6  0  0  0
 47122  1  0  0  0  0
 47123  1  0  0  0  0
 50124  1  0  0  0  0
 53125  1  0  0  0  0
 53126  1  0  0  0  0
 53127  1  0  0  0  0
 57128  1  0  0  0  0
 57129  1  0  0  0  0
 57130  1  0  0  0  0
M  END
Download

3D MOL for NP0004597 (Flocculosin)

     RDKit          3D

130131  0  0  0  0  0  0  0  0999 V2000
    9.9325   -1.5400   -4.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9331   -1.3501   -2.9698 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3845   -2.0811   -1.7392 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3375   -1.8486   -0.6452 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7331   -2.5670    0.6160 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7500   -2.3876    1.7375 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5662   -0.9581    2.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5823   -0.8168    3.2922 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2131   -1.3114    2.9247 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2255   -1.1952    4.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0031    0.1869    4.5533 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5001    1.1859    3.5826 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1663    0.8406    2.9363 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1168    0.6711    3.9751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2520    0.3461    3.5056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0831    1.2601    2.7562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6244    1.7671    1.4511 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3239    0.7277    0.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4261   -0.0516    0.1955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1943   -1.0546   -0.7632 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0484   -0.9123   -1.8115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2193   -1.5975   -1.7960 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1407   -0.9781   -0.7618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3750    0.3585   -1.1203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0542   -3.0888   -1.6157 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0785   -3.6150   -0.8876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8794   -4.5193   -1.5191 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1157   -3.8116   -1.6732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9006   -4.3790   -2.6454 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.3484   -4.0523   -2.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6214   -4.6034   -1.0446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6740   -5.8317   -2.8646 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9177   -6.0284   -4.0430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1266   -6.5908   -1.7118 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1260   -7.2365   -0.9628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2425   -5.7536   -0.7815 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2168   -6.5698   -0.3893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7562   -3.4301   -0.9325 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8862   -4.5874   -0.1509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2499   -2.3565   -0.0242 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0577   -2.6816    0.3822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7048    2.5323    0.8551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2656    3.8747    0.6854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4098    4.6482    0.1328 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5285    6.0845    0.3311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6230    7.1256   -0.1149 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2306    7.2233    0.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7166    6.1865    0.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3855    5.5600    0.9130 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9281    5.8320   -1.2923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2622    8.4377    0.0562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6609    9.2052   -0.9907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3147   10.5415   -0.8373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4848    8.7978   -2.1731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7616    4.2214   -1.1804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9344    3.5659   -1.4316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2787    3.1187   -2.8349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7324    3.3321   -0.4906 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9526   -1.2547   -3.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9333   -2.6345   -4.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5943   -0.9580   -4.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9468   -1.7812   -3.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8419   -0.2774   -2.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3693   -1.7198   -1.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3936   -3.1704   -1.9609 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2523   -0.7640   -0.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3575   -2.2110   -1.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7479   -2.1933    0.9292 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8428   -3.6377    0.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7720   -2.8264    1.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0425   -2.9732    2.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5357   -0.5532    2.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1890   -0.3757    1.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4903    0.2834    3.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9929   -1.3621    4.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3009   -2.4169    2.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8719   -0.8644    1.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6073   -1.8059    4.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2637   -1.6261    3.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3005    0.1042    5.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9521    0.5632    5.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2319    1.2926    2.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3768    2.1528    4.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9217    1.5909    2.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2712   -0.1558    2.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5002   -0.1671    4.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1106    1.5416    4.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1955   -0.6728    2.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8147   -0.0100    4.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2235    2.1977    3.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1191    0.7902    2.6603 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1551    2.5093    1.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1259    1.2682   -0.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6044    0.1515    0.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1167   -0.9001   -1.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7183   -1.4420   -2.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6353   -0.9213    0.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0677   -1.5278   -0.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2859    0.4418   -1.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9956   -3.5140   -2.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6035   -4.7598   -2.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6832   -3.8391   -3.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0494   -4.4205   -3.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4008   -2.9410   -2.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4284   -5.1476   -1.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6835   -6.2801   -3.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5231   -5.9261   -4.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5153   -7.4379   -2.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1355   -6.9393   -0.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8448   -5.5337    0.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7265   -6.8998   -1.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9630   -3.6537   -1.6958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5442   -4.4362    0.5841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8227   -2.2883    0.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2866   -3.5702    0.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9164    4.3293    1.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4860    3.8387   -0.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3311    4.2254    0.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7847    6.2949    1.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5806    6.4253   -0.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6260    7.0710   -1.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1925    8.2164   -0.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2221    7.4589    1.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9696    6.5418   -2.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1328   10.3992   -0.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5702   11.2502   -0.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7401   10.9023   -1.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3785    2.6086   -3.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4926    4.0353   -3.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1471    2.4598   -2.7677 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  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 29 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 25 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 17 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 48 50  1  0
 46 51  1  0
 51 52  1  0
 52 53  1  0
 52 54  2  0
 44 55  1  0
 55 56  1  0
 56 57  1  0
 56 58  2  0
 40 20  1  0
 36 27  1  0
  1 59  1  0
  1 60  1  0
  1 61  1  0
  2 62  1  0
  2 63  1  0
  3 64  1  0
  3 65  1  0
  4 66  1  0
  4 67  1  0
  5 68  1  0
  5 69  1  0
  6 70  1  0
  6 71  1  0
  7 72  1  0
  7 73  1  0
  8 74  1  0
  8 75  1  0
  9 76  1  0
  9 77  1  0
 10 78  1  0
 10 79  1  0
 11 80  1  0
 11 81  1  0
 12 82  1  0
 12 83  1  0
 13 84  1  0
 13 85  1  0
 14 86  1  0
 14 87  1  0
 15 88  1  0
 15 89  1  0
 16 90  1  0
 16 91  1  0
 17 92  1  1
 18 93  1  0
 18 94  1  0
 20 95  1  6
 22 96  1  6
 23 97  1  0
 23 98  1  0
 24 99  1  0
 25100  1  6
 27101  1  6
 29102  1  6
 30103  1  0
 30104  1  0
 31105  1  0
 32106  1  6
 33107  1  0
 34108  1  6
 35109  1  0
 36110  1  1
 37111  1  0
 38112  1  6
 39113  1  0
 40114  1  1
 41115  1  0
 43116  1  0
 43117  1  0
 44118  1  1
 45119  1  0
 45120  1  0
 46121  1  6
 47122  1  0
 47123  1  0
 50124  1  0
 53125  1  0
 53126  1  0
 53127  1  0
 57128  1  0
 57129  1  0
 57130  1  0
M  END
Download

3D SDF for NP0004597 (Flocculosin)


  Mrv1652307012117533D          

130131  0  0  0  0            999 V2000
    9.9325   -1.5400   -4.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9331   -1.3501   -2.9698 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3845   -2.0811   -1.7392 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3375   -1.8486   -0.6452 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7331   -2.5670    0.6160 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7500   -2.3876    1.7375 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5662   -0.9581    2.1584 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5823   -0.8168    3.2922 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2131   -1.3114    2.9247 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2255   -1.1952    4.0357 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0031    0.1869    4.5533 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5001    1.1859    3.5826 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1663    0.8406    2.9363 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1168    0.6711    3.9751 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2520    0.3461    3.5056 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0831    1.2601    2.7562 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6244    1.7671    1.4511 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3239    0.7277    0.4174 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4261   -0.0516    0.1955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1943   -1.0546   -0.7632 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0484   -0.9123   -1.8115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2193   -1.5975   -1.7960 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1407   -0.9781   -0.7618 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3750    0.3585   -1.1203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0542   -3.0888   -1.6157 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0785   -3.6150   -0.8876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8794   -4.5193   -1.5191 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1157   -3.8116   -1.6732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9006   -4.3790   -2.6454 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.3484   -4.0523   -2.3055 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.6214   -4.6034   -1.0446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6740   -5.8317   -2.8646 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9177   -6.0284   -4.0430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1266   -6.5908   -1.7118 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1260   -7.2365   -0.9628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2425   -5.7536   -0.7815 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2168   -6.5698   -0.3893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7562   -3.4301   -0.9325 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8862   -4.5874   -0.1509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2499   -2.3565   -0.0242 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0577   -2.6816    0.3822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7048    2.5323    0.8551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2656    3.8747    0.6854 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4098    4.6482    0.1328 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5285    6.0845    0.3311 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6230    7.1256   -0.1149 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2306    7.2233    0.3391 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7166    6.1865    0.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3855    5.5600    0.9130 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9281    5.8320   -1.2923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2622    8.4377    0.0562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6609    9.2052   -0.9907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3147   10.5415   -0.8373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4848    8.7978   -2.1731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7616    4.2214   -1.1804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9344    3.5659   -1.4316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2787    3.1187   -2.8349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7324    3.3321   -0.4906 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9526   -1.2547   -3.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9333   -2.6345   -4.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5943   -0.9580   -4.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9468   -1.7812   -3.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8419   -0.2774   -2.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3693   -1.7198   -1.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3936   -3.1704   -1.9609 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2523   -0.7640   -0.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3575   -2.2110   -1.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7479   -2.1933    0.9292 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8428   -3.6377    0.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7720   -2.8264    1.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0425   -2.9732    2.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5357   -0.5532    2.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1890   -0.3757    1.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4903    0.2834    3.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9929   -1.3621    4.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3009   -2.4169    2.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8719   -0.8644    1.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6073   -1.8059    4.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2637   -1.6261    3.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3005    0.1042    5.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9521    0.5632    5.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2319    1.2926    2.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3768    2.1528    4.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9217    1.5909    2.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2712   -0.1558    2.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5002   -0.1671    4.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1106    1.5416    4.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1955   -0.6728    2.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8147   -0.0100    4.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2235    2.1977    3.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1191    0.7902    2.6603 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1551    2.5093    1.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1259    1.2682   -0.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6044    0.1515    0.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1167   -0.9001   -1.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7183   -1.4420   -2.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6353   -0.9213    0.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0677   -1.5278   -0.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2859    0.4418   -1.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9956   -3.5140   -2.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6035   -4.7598   -2.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6832   -3.8391   -3.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0494   -4.4205   -3.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4008   -2.9410   -2.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4284   -5.1476   -1.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6835   -6.2801   -3.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5231   -5.9261   -4.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5153   -7.4379   -2.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1355   -6.9393   -0.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8448   -5.5337    0.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7265   -6.8998   -1.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9630   -3.6537   -1.6958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5442   -4.4362    0.5841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8227   -2.2883    0.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2866   -3.5702    0.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9164    4.3293    1.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4860    3.8387   -0.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3311    4.2254    0.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7847    6.2949    1.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5806    6.4253   -0.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6260    7.0710   -1.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1925    8.2164   -0.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2221    7.4589    1.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9696    6.5418   -2.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1328   10.3992   -0.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5702   11.2502   -0.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7401   10.9023   -1.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3785    2.6086   -3.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4926    4.0353   -3.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1471    2.4598   -2.7677 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  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 25 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 17 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 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
 46 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  2  0  0  0  0
 44 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  2  0  0  0  0
 40 20  1  0  0  0  0
 36 27  1  0  0  0  0
  1 59  1  0  0  0  0
  1 60  1  0  0  0  0
  1 61  1  0  0  0  0
  2 62  1  0  0  0  0
  2 63  1  0  0  0  0
  3 64  1  0  0  0  0
  3 65  1  0  0  0  0
  4 66  1  0  0  0  0
  4 67  1  0  0  0  0
  5 68  1  0  0  0  0
  5 69  1  0  0  0  0
  6 70  1  0  0  0  0
  6 71  1  0  0  0  0
  7 72  1  0  0  0  0
  7 73  1  0  0  0  0
  8 74  1  0  0  0  0
  8 75  1  0  0  0  0
  9 76  1  0  0  0  0
  9 77  1  0  0  0  0
 10 78  1  0  0  0  0
 10 79  1  0  0  0  0
 11 80  1  0  0  0  0
 11 81  1  0  0  0  0
 12 82  1  0  0  0  0
 12 83  1  0  0  0  0
 13 84  1  0  0  0  0
 13 85  1  0  0  0  0
 14 86  1  0  0  0  0
 14 87  1  0  0  0  0
 15 88  1  0  0  0  0
 15 89  1  0  0  0  0
 16 90  1  0  0  0  0
 16 91  1  0  0  0  0
 17 92  1  1  0  0  0
 18 93  1  0  0  0  0
 18 94  1  0  0  0  0
 20 95  1  6  0  0  0
 22 96  1  6  0  0  0
 23 97  1  0  0  0  0
 23 98  1  0  0  0  0
 24 99  1  0  0  0  0
 25100  1  6  0  0  0
 27101  1  6  0  0  0
 29102  1  6  0  0  0
 30103  1  0  0  0  0
 30104  1  0  0  0  0
 31105  1  0  0  0  0
 32106  1  6  0  0  0
 33107  1  0  0  0  0
 34108  1  6  0  0  0
 35109  1  0  0  0  0
 36110  1  1  0  0  0
 37111  1  0  0  0  0
 38112  1  6  0  0  0
 39113  1  0  0  0  0
 40114  1  1  0  0  0
 41115  1  0  0  0  0
 43116  1  0  0  0  0
 43117  1  0  0  0  0
 44118  1  1  0  0  0
 45119  1  0  0  0  0
 45120  1  0  0  0  0
 46121  1  6  0  0  0
 47122  1  0  0  0  0
 47123  1  0  0  0  0
 50124  1  0  0  0  0
 53125  1  0  0  0  0
 53126  1  0  0  0  0
 53127  1  0  0  0  0
 57128  1  0  0  0  0
 57129  1  0  0  0  0
 57130  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0004597

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C40H72O18/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27(52-24-29(55-26(3)44)19-28(20-32(45)46)54-25(2)43)23-53-39-37(51)35(49)38(31(22-42)57-39)58-40-36(50)34(48)33(47)30(21-41)56-40/h27-31,33-42,47-51H,4-24H2,1-3H3,(H,45,46)/t27-,28+,29+,30+,31+,33+,34-,35+,36+,37+,38-,39+,40-/m0/s1

> <INCHI_KEY>
WIFHEYKYJBMJBE-IZEPLZMDSA-N

> <FORMULA>
C40H72O18

> <MOLECULAR_WEIGHT>
840.998

> <EXACT_MASS>
840.471865478

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
130

> <JCHEM_AVERAGE_POLARIZABILITY>
90.72430666456125

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,5R)-3,5-bis(acetyloxy)-6-{[(2S)-1-{[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}octadecan-2-yl]oxy}hexanoic acid

> <ALOGPS_LOGP>
2.53

> <JCHEM_LOGP>
2.4523715816666685

> <ALOGPS_LOGS>
-3.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.939907100604051

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.986449845438558

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835652988272

> <JCHEM_POLAR_SURFACE_AREA>
277.65999999999997

> <JCHEM_REFRACTIVITY>
203.3656000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
33

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.34e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,5R)-3,5-bis(acetyloxy)-6-{[(2S)-1-{[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}octadecan-2-yl]oxy}hexanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0004597 (Flocculosin)

     RDKit          3D

130131  0  0  0  0  0  0  0  0999 V2000
    9.9325   -1.5400   -4.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9331   -1.3501   -2.9698 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3845   -2.0811   -1.7392 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3375   -1.8486   -0.6452 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7331   -2.5670    0.6160 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7500   -2.3876    1.7375 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5662   -0.9581    2.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5823   -0.8168    3.2922 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2131   -1.3114    2.9247 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2255   -1.1952    4.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0031    0.1869    4.5533 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5001    1.1859    3.5826 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1663    0.8406    2.9363 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1168    0.6711    3.9751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2520    0.3461    3.5056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0831    1.2601    2.7562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6244    1.7671    1.4511 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3239    0.7277    0.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4261   -0.0516    0.1955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1943   -1.0546   -0.7632 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0484   -0.9123   -1.8115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2193   -1.5975   -1.7960 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1407   -0.9781   -0.7618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3750    0.3585   -1.1203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0542   -3.0888   -1.6157 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0785   -3.6150   -0.8876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8794   -4.5193   -1.5191 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1157   -3.8116   -1.6732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9006   -4.3790   -2.6454 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.3484   -4.0523   -2.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6214   -4.6034   -1.0446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6740   -5.8317   -2.8646 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9177   -6.0284   -4.0430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1266   -6.5908   -1.7118 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1260   -7.2365   -0.9628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2425   -5.7536   -0.7815 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2168   -6.5698   -0.3893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7562   -3.4301   -0.9325 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8862   -4.5874   -0.1509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2499   -2.3565   -0.0242 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0577   -2.6816    0.3822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7048    2.5323    0.8551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2656    3.8747    0.6854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4098    4.6482    0.1328 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5285    6.0845    0.3311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6230    7.1256   -0.1149 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2306    7.2233    0.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7166    6.1865    0.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3855    5.5600    0.9130 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9281    5.8320   -1.2923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2622    8.4377    0.0562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6609    9.2052   -0.9907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3147   10.5415   -0.8373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4848    8.7978   -2.1731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7616    4.2214   -1.1804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9344    3.5659   -1.4316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2787    3.1187   -2.8349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7324    3.3321   -0.4906 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9526   -1.2547   -3.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9333   -2.6345   -4.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5943   -0.9580   -4.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9468   -1.7812   -3.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8419   -0.2774   -2.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3693   -1.7198   -1.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3936   -3.1704   -1.9609 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2523   -0.7640   -0.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3575   -2.2110   -1.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7479   -2.1933    0.9292 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8428   -3.6377    0.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7720   -2.8264    1.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0425   -2.9732    2.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5357   -0.5532    2.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1890   -0.3757    1.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4903    0.2834    3.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9929   -1.3621    4.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3009   -2.4169    2.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8719   -0.8644    1.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6073   -1.8059    4.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2637   -1.6261    3.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3005    0.1042    5.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9521    0.5632    5.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2319    1.2926    2.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3768    2.1528    4.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9217    1.5909    2.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2712   -0.1558    2.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5002   -0.1671    4.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1106    1.5416    4.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1955   -0.6728    2.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8147   -0.0100    4.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2235    2.1977    3.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1191    0.7902    2.6603 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1551    2.5093    1.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1259    1.2682   -0.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6044    0.1515    0.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1167   -0.9001   -1.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7183   -1.4420   -2.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6353   -0.9213    0.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0677   -1.5278   -0.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2859    0.4418   -1.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9956   -3.5140   -2.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6035   -4.7598   -2.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6832   -3.8391   -3.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0494   -4.4205   -3.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4008   -2.9410   -2.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4284   -5.1476   -1.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6835   -6.2801   -3.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5231   -5.9261   -4.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5153   -7.4379   -2.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1355   -6.9393   -0.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8448   -5.5337    0.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7265   -6.8998   -1.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9630   -3.6537   -1.6958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5442   -4.4362    0.5841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8227   -2.2883    0.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2866   -3.5702    0.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9164    4.3293    1.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4860    3.8387   -0.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3311    4.2254    0.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7847    6.2949    1.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5806    6.4253   -0.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6260    7.0710   -1.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1925    8.2164   -0.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2221    7.4589    1.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9696    6.5418   -2.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1328   10.3992   -0.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5702   11.2502   -0.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7401   10.9023   -1.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3785    2.6086   -3.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4926    4.0353   -3.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1471    2.4598   -2.7677 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  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 29 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 25 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 17 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 48 50  1  0
 46 51  1  0
 51 52  1  0
 52 53  1  0
 52 54  2  0
 44 55  1  0
 55 56  1  0
 56 57  1  0
 56 58  2  0
 40 20  1  0
 36 27  1  0
  1 59  1  0
  1 60  1  0
  1 61  1  0
  2 62  1  0
  2 63  1  0
  3 64  1  0
  3 65  1  0
  4 66  1  0
  4 67  1  0
  5 68  1  0
  5 69  1  0
  6 70  1  0
  6 71  1  0
  7 72  1  0
  7 73  1  0
  8 74  1  0
  8 75  1  0
  9 76  1  0
  9 77  1  0
 10 78  1  0
 10 79  1  0
 11 80  1  0
 11 81  1  0
 12 82  1  0
 12 83  1  0
 13 84  1  0
 13 85  1  0
 14 86  1  0
 14 87  1  0
 15 88  1  0
 15 89  1  0
 16 90  1  0
 16 91  1  0
 17 92  1  1
 18 93  1  0
 18 94  1  0
 20 95  1  6
 22 96  1  6
 23 97  1  0
 23 98  1  0
 24 99  1  0
 25100  1  6
 27101  1  6
 29102  1  6
 30103  1  0
 30104  1  0
 31105  1  0
 32106  1  6
 33107  1  0
 34108  1  6
 35109  1  0
 36110  1  1
 37111  1  0
 38112  1  6
 39113  1  0
 40114  1  1
 41115  1  0
 43116  1  0
 43117  1  0
 44118  1  1
 45119  1  0
 45120  1  0
 46121  1  6
 47122  1  0
 47123  1  0
 50124  1  0
 53125  1  0
 53126  1  0
 53127  1  0
 57128  1  0
 57129  1  0
 57130  1  0
M  END
Download

PDB for NP0004597 (Flocculosin)

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       9.932  -1.540  -4.096  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.933  -1.350  -2.970  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.384  -2.081  -1.739  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.338  -1.849  -0.645  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.733  -2.567   0.616  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.750  -2.388   1.738  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.566  -0.958   2.158  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.582  -0.817   3.292  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.213  -1.311   2.925  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.226  -1.195   4.036  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.003   0.187   4.553  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.500   1.186   3.583  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.166   0.841   2.936  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.117   0.671   3.975  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.252   0.346   3.506  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.083   1.260   2.756  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.624   1.767   1.451  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.324   0.728   0.417  0.00  0.00           C+0
HETATM   19  O   UNK     0      -1.426  -0.052   0.196  0.00  0.00           O+0
HETATM   20  C   UNK     0      -1.194  -1.055  -0.763  0.00  0.00           C+0
HETATM   21  O   UNK     0      -2.048  -0.912  -1.812  0.00  0.00           O+0
HETATM   22  C   UNK     0      -3.219  -1.597  -1.796  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.141  -0.978  -0.762  0.00  0.00           C+0
HETATM   24  O   UNK     0      -4.375   0.359  -1.120  0.00  0.00           O+0
HETATM   25  C   UNK     0      -3.054  -3.089  -1.616  0.00  0.00           C+0
HETATM   26  O   UNK     0      -4.079  -3.615  -0.888  0.00  0.00           O+0
HETATM   27  C   UNK     0      -4.879  -4.519  -1.519  0.00  0.00           C+0
HETATM   28  O   UNK     0      -6.116  -3.812  -1.673  0.00  0.00           O+0
HETATM   29  C   UNK     0      -6.901  -4.379  -2.645  0.00  0.00           C+0
HETATM   30  C   UNK     0      -8.348  -4.052  -2.305  0.00  0.00           C+0
HETATM   31  O   UNK     0      -8.621  -4.603  -1.045  0.00  0.00           O+0
HETATM   32  C   UNK     0      -6.674  -5.832  -2.865  0.00  0.00           C+0
HETATM   33  O   UNK     0      -5.918  -6.028  -4.043  0.00  0.00           O+0
HETATM   34  C   UNK     0      -6.127  -6.591  -1.712  0.00  0.00           C+0
HETATM   35  O   UNK     0      -7.126  -7.237  -0.963  0.00  0.00           O+0
HETATM   36  C   UNK     0      -5.242  -5.754  -0.782  0.00  0.00           C+0
HETATM   37  O   UNK     0      -4.217  -6.570  -0.389  0.00  0.00           O+0
HETATM   38  C   UNK     0      -1.756  -3.430  -0.933  0.00  0.00           C+0
HETATM   39  O   UNK     0      -1.886  -4.587  -0.151  0.00  0.00           O+0
HETATM   40  C   UNK     0      -1.250  -2.357  -0.024  0.00  0.00           C+0
HETATM   41  O   UNK     0       0.058  -2.682   0.382  0.00  0.00           O+0
HETATM   42  O   UNK     0      -1.705   2.532   0.855  0.00  0.00           O+0
HETATM   43  C   UNK     0      -1.266   3.875   0.685  0.00  0.00           C+0
HETATM   44  C   UNK     0      -2.410   4.648   0.133  0.00  0.00           C+0
HETATM   45  C   UNK     0      -2.529   6.085   0.331  0.00  0.00           C+0
HETATM   46  C   UNK     0      -1.623   7.126  -0.115  0.00  0.00           C+0
HETATM   47  C   UNK     0      -0.231   7.223   0.339  0.00  0.00           C+0
HETATM   48  C   UNK     0       0.717   6.186   0.049  0.00  0.00           C+0
HETATM   49  O   UNK     0       1.385   5.560   0.913  0.00  0.00           O+0
HETATM   50  O   UNK     0       0.928   5.832  -1.292  0.00  0.00           O+0
HETATM   51  O   UNK     0      -2.262   8.438   0.056  0.00  0.00           O+0
HETATM   52  C   UNK     0      -2.661   9.205  -0.991  0.00  0.00           C+0
HETATM   53  C   UNK     0      -3.315  10.541  -0.837  0.00  0.00           C+0
HETATM   54  O   UNK     0      -2.485   8.798  -2.173  0.00  0.00           O+0
HETATM   55  O   UNK     0      -2.762   4.221  -1.180  0.00  0.00           O+0
HETATM   56  C   UNK     0      -3.934   3.566  -1.432  0.00  0.00           C+0
HETATM   57  C   UNK     0      -4.279   3.119  -2.835  0.00  0.00           C+0
HETATM   58  O   UNK     0      -4.732   3.332  -0.491  0.00  0.00           O+0
HETATM   59  H   UNK     0      10.953  -1.255  -3.781  0.00  0.00           H+0
HETATM   60  H   UNK     0       9.933  -2.635  -4.359  0.00  0.00           H+0
HETATM   61  H   UNK     0       9.594  -0.958  -4.964  0.00  0.00           H+0
HETATM   62  H   UNK     0       7.947  -1.781  -3.289  0.00  0.00           H+0
HETATM   63  H   UNK     0       8.842  -0.277  -2.778  0.00  0.00           H+0
HETATM   64  H   UNK     0      10.369  -1.720  -1.437  0.00  0.00           H+0
HETATM   65  H   UNK     0       9.394  -3.170  -1.961  0.00  0.00           H+0
HETATM   66  H   UNK     0       8.252  -0.764  -0.418  0.00  0.00           H+0
HETATM   67  H   UNK     0       7.357  -2.211  -1.014  0.00  0.00           H+0
HETATM   68  H   UNK     0       9.748  -2.193   0.929  0.00  0.00           H+0
HETATM   69  H   UNK     0       8.843  -3.638   0.369  0.00  0.00           H+0
HETATM   70  H   UNK     0       6.772  -2.826   1.393  0.00  0.00           H+0
HETATM   71  H   UNK     0       8.043  -2.973   2.633  0.00  0.00           H+0
HETATM   72  H   UNK     0       8.536  -0.553   2.500  0.00  0.00           H+0
HETATM   73  H   UNK     0       7.189  -0.376   1.270  0.00  0.00           H+0
HETATM   74  H   UNK     0       6.490   0.283   3.488  0.00  0.00           H+0
HETATM   75  H   UNK     0       6.993  -1.362   4.161  0.00  0.00           H+0
HETATM   76  H   UNK     0       5.301  -2.417   2.703  0.00  0.00           H+0
HETATM   77  H   UNK     0       4.872  -0.864   1.974  0.00  0.00           H+0
HETATM   78  H   UNK     0       4.607  -1.806   4.884  0.00  0.00           H+0
HETATM   79  H   UNK     0       3.264  -1.626   3.688  0.00  0.00           H+0
HETATM   80  H   UNK     0       3.301   0.104   5.427  0.00  0.00           H+0
HETATM   81  H   UNK     0       4.952   0.563   5.026  0.00  0.00           H+0
HETATM   82  H   UNK     0       4.232   1.293   2.756  0.00  0.00           H+0
HETATM   83  H   UNK     0       3.377   2.153   4.099  0.00  0.00           H+0
HETATM   84  H   UNK     0       1.922   1.591   2.205  0.00  0.00           H+0
HETATM   85  H   UNK     0       2.271  -0.156   2.429  0.00  0.00           H+0
HETATM   86  H   UNK     0       1.500  -0.167   4.660  0.00  0.00           H+0
HETATM   87  H   UNK     0       1.111   1.542   4.704  0.00  0.00           H+0
HETATM   88  H   UNK     0      -0.196  -0.673   2.967  0.00  0.00           H+0
HETATM   89  H   UNK     0      -0.815  -0.010   4.461  0.00  0.00           H+0
HETATM   90  H   UNK     0      -1.224   2.198   3.408  0.00  0.00           H+0
HETATM   91  H   UNK     0      -2.119   0.790   2.660  0.00  0.00           H+0
HETATM   92  H   UNK     0       0.155   2.509   1.548  0.00  0.00           H+0
HETATM   93  H   UNK     0      -0.126   1.268  -0.555  0.00  0.00           H+0
HETATM   94  H   UNK     0       0.604   0.152   0.603  0.00  0.00           H+0
HETATM   95  H   UNK     0      -0.117  -0.900  -1.080  0.00  0.00           H+0
HETATM   96  H   UNK     0      -3.718  -1.442  -2.776  0.00  0.00           H+0
HETATM   97  H   UNK     0      -3.635  -0.921   0.227  0.00  0.00           H+0
HETATM   98  H   UNK     0      -5.068  -1.528  -0.601  0.00  0.00           H+0
HETATM   99  H   UNK     0      -5.286   0.442  -1.485  0.00  0.00           H+0
HETATM  100  H   UNK     0      -2.996  -3.514  -2.651  0.00  0.00           H+0
HETATM  101  H   UNK     0      -4.604  -4.760  -2.563  0.00  0.00           H+0
HETATM  102  H   UNK     0      -6.683  -3.839  -3.598  0.00  0.00           H+0
HETATM  103  H   UNK     0      -9.049  -4.420  -3.064  0.00  0.00           H+0
HETATM  104  H   UNK     0      -8.401  -2.941  -2.156  0.00  0.00           H+0
HETATM  105  H   UNK     0      -9.428  -5.148  -1.043  0.00  0.00           H+0
HETATM  106  H   UNK     0      -7.684  -6.280  -3.104  0.00  0.00           H+0
HETATM  107  H   UNK     0      -6.523  -5.926  -4.813  0.00  0.00           H+0
HETATM  108  H   UNK     0      -5.515  -7.438  -2.142  0.00  0.00           H+0
HETATM  109  H   UNK     0      -7.136  -6.939  -0.025  0.00  0.00           H+0
HETATM  110  H   UNK     0      -5.845  -5.534   0.152  0.00  0.00           H+0
HETATM  111  H   UNK     0      -3.727  -6.900  -1.208  0.00  0.00           H+0
HETATM  112  H   UNK     0      -0.963  -3.654  -1.696  0.00  0.00           H+0
HETATM  113  H   UNK     0      -2.544  -4.436   0.584  0.00  0.00           H+0
HETATM  114  H   UNK     0      -1.823  -2.288   0.928  0.00  0.00           H+0
HETATM  115  H   UNK     0       0.287  -3.570   0.035  0.00  0.00           H+0
HETATM  116  H   UNK     0      -0.916   4.329   1.613  0.00  0.00           H+0
HETATM  117  H   UNK     0      -0.486   3.839  -0.137  0.00  0.00           H+0
HETATM  118  H   UNK     0      -3.331   4.225   0.750  0.00  0.00           H+0
HETATM  119  H   UNK     0      -2.785   6.295   1.465  0.00  0.00           H+0
HETATM  120  H   UNK     0      -3.581   6.425  -0.083  0.00  0.00           H+0
HETATM  121  H   UNK     0      -1.626   7.071  -1.283  0.00  0.00           H+0
HETATM  122  H   UNK     0       0.193   8.216  -0.072  0.00  0.00           H+0
HETATM  123  H   UNK     0      -0.222   7.459   1.467  0.00  0.00           H+0
HETATM  124  H   UNK     0       0.970   6.542  -2.009  0.00  0.00           H+0
HETATM  125  H   UNK     0      -4.133  10.399  -0.082  0.00  0.00           H+0
HETATM  126  H   UNK     0      -2.570  11.250  -0.439  0.00  0.00           H+0
HETATM  127  H   UNK     0      -3.740  10.902  -1.782  0.00  0.00           H+0
HETATM  128  H   UNK     0      -3.378   2.609  -3.219  0.00  0.00           H+0
HETATM  129  H   UNK     0      -4.493   4.035  -3.449  0.00  0.00           H+0
HETATM  130  H   UNK     0      -5.147   2.460  -2.768  0.00  0.00           H+0
CONECT    1    2   59   60   61                                             
CONECT    2    1    3   62   63                                             
CONECT    3    2    4   64   65                                             
CONECT    4    3    5   66   67                                             
CONECT    5    4    6   68   69                                             
CONECT    6    5    7   70   71                                             
CONECT    7    6    8   72   73                                             
CONECT    8    7    9   74   75                                             
CONECT    9    8   10   76   77                                             
CONECT   10    9   11   78   79                                             
CONECT   11   10   12   80   81                                             
CONECT   12   11   13   82   83                                             
CONECT   13   12   14   84   85                                             
CONECT   14   13   15   86   87                                             
CONECT   15   14   16   88   89                                             
CONECT   16   15   17   90   91                                             
CONECT   17   16   18   42   92                                             
CONECT   18   17   19   93   94                                             
CONECT   19   18   20                                                       
CONECT   20   19   21   40   95                                             
CONECT   21   20   22                                                       
CONECT   22   21   23   25   96                                             
CONECT   23   22   24   97   98                                             
CONECT   24   23   99                                                       
CONECT   25   22   26   38  100                                             
CONECT   26   25   27                                                       
CONECT   27   26   28   36  101                                             
CONECT   28   27   29                                                       
CONECT   29   28   30   32  102                                             
CONECT   30   29   31  103  104                                             
CONECT   31   30  105                                                       
CONECT   32   29   33   34  106                                             
CONECT   33   32  107                                                       
CONECT   34   32   35   36  108                                             
CONECT   35   34  109                                                       
CONECT   36   34   37   27  110                                             
CONECT   37   36  111                                                       
CONECT   38   25   39   40  112                                             
CONECT   39   38  113                                                       
CONECT   40   38   41   20  114                                             
CONECT   41   40  115                                                       
CONECT   42   17   43                                                       
CONECT   43   42   44  116  117                                             
CONECT   44   43   45   55  118                                             
CONECT   45   44   46  119  120                                             
CONECT   46   45   47   51  121                                             
CONECT   47   46   48  122  123                                             
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48  124                                                       
CONECT   51   46   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52  125  126  127                                             
CONECT   54   52                                                            
CONECT   55   44   56                                                       
CONECT   56   55   57   58                                                  
CONECT   57   56  128  129  130                                             
CONECT   58   56                                                            
CONECT   59    1                                                            
CONECT   60    1                                                            
CONECT   61    1                                                            
CONECT   62    2                                                            
CONECT   63    2                                                            
CONECT   64    3                                                            
CONECT   65    3                                                            
CONECT   66    4                                                            
CONECT   67    4                                                            
CONECT   68    5                                                            
CONECT   69    5                                                            
CONECT   70    6                                                            
CONECT   71    6                                                            
CONECT   72    7                                                            
CONECT   73    7                                                            
CONECT   74    8                                                            
CONECT   75    8                                                            
CONECT   76    9                                                            
CONECT   77    9                                                            
CONECT   78   10                                                            
CONECT   79   10                                                            
CONECT   80   11                                                            
CONECT   81   11                                                            
CONECT   82   12                                                            
CONECT   83   12                                                            
CONECT   84   13                                                            
CONECT   85   13                                                            
CONECT   86   14                                                            
CONECT   87   14                                                            
CONECT   88   15                                                            
CONECT   89   15                                                            
CONECT   90   16                                                            
CONECT   91   16                                                            
CONECT   92   17                                                            
CONECT   93   18                                                            
CONECT   94   18                                                            
CONECT   95   20                                                            
CONECT   96   22                                                            
CONECT   97   23                                                            
CONECT   98   23                                                            
CONECT   99   24                                                            
CONECT  100   25                                                            
CONECT  101   27                                                            
CONECT  102   29                                                            
CONECT  103   30                                                            
CONECT  104   30                                                            
CONECT  105   31                                                            
CONECT  106   32                                                            
CONECT  107   33                                                            
CONECT  108   34                                                            
CONECT  109   35                                                            
CONECT  110   36                                                            
CONECT  111   37                                                            
CONECT  112   38                                                            
CONECT  113   39                                                            
CONECT  114   40                                                            
CONECT  115   41                                                            
CONECT  116   43                                                            
CONECT  117   43                                                            
CONECT  118   44                                                            
CONECT  119   45                                                            
CONECT  120   45                                                            
CONECT  121   46                                                            
CONECT  122   47                                                            
CONECT  123   47                                                            
CONECT  124   50                                                            
CONECT  125   53                                                            
CONECT  126   53                                                            
CONECT  127   53                                                            
CONECT  128   57                                                            
CONECT  129   57                                                            
CONECT  130   57                                                            
MASTER        0    0    0    0    0    0    0    0  130    0  262    0
END
Download

3D PDB for NP0004597 (Flocculosin)

Download
SMILES for NP0004597 (Flocculosin)
[H]OC(=O)C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])O[C@]([H])(C([H])([H])O[C@]1([H])O[C@]([H])(C([H])([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])[C@]([H])(O[H])[C@@]1([H])O[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([H])([H])[H]
Download
INCHI for NP0004597 (Flocculosin)
InChI=1S/C40H72O18/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27(52-24-29(55-26(3)44)19-28(20-32(45)46)54-25(2)43)23-53-39-37(51)35(49)38(31(22-42)57-39)58-40-36(50)34(48)33(47)30(21-41)56-40/h27-31,33-42,47-51H,4-24H2,1-3H3,(H,45,46)/t27-,28+,29+,30+,31+,33+,34-,35+,36+,37+,38-,39+,40-/m0/s1
Download
View in JSmolView NMR Assignments
Synonyms
ValueSource
3,5-Bis(acetyloxy)-6-[(1-{[(2R,3R,4R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}octadecan-2-yl)oxy]hexanoateGenerator
Chemical FormulaC40H72O18
Average Mass840.9980 Da
Monoisotopic Mass840.47187 Da
IUPAC Name(3R,5R)-3,5-bis(acetyloxy)-6-{[(2S)-1-{[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}octadecan-2-yl]oxy}hexanoic acid
Traditional Name(3R,5R)-3,5-bis(acetyloxy)-6-{[(2S)-1-{[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}octadecan-2-yl]oxy}hexanoic acid
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCCCCC(CO[C@@H]1O[C@H](CO)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)OCC(CC(CC(O)=O)OC(C)=O)OC(C)=O
InChI Identifier
InChI=1S/C40H72O18/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27(52-24-29(55-26(3)44)19-28(20-32(45)46)54-25(2)43)23-53-39-37(51)35(49)38(31(22-42)57-39)58-40-36(50)34(48)33(47)30(21-41)56-40/h27-31,33-42,47-51H,4-24H2,1-3H3,(H,45,46)/t27?,28?,29?,30-,31-,33-,34+,35-,36-,37-,38?,39-,40+/m1/s1
InChI KeyWIFHEYKYJBMJBE-IZEPLZMDSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
PseudozymaNPAtlas
Pseudozyma flocculosaLOTUS Database
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP2.53ALOGPS
logP2.45ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)3.99ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count16ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area277.66 ŲChemAxon
Rotatable Bond Count33ChemAxon
Refractivity203.37 m³·mol⁻¹ChemAxon
Polarizability90.72 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA008302  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID78445674  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound139585420  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Cheng Y, McNally DJ, Labbe C, Voyer N, Belzile F, Belanger RR: Insertional mutagenesis of a fungal biocontrol agent led to discovery of a rare cellobiose lipid with antifungal activity. Appl Environ Microbiol. 2003 May;69(5):2595-602. doi: 10.1128/aem.69.5.2595-2602.2003. [PubMed:12732526  ]