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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:36:52 UTC

Update Date

2022-03-07 02:52:33 UTC

HMDB ID

HMDB0030449

Secondary Accession Numbers

HMDB30449

Metabolite Identification

Common Name

20-Deoxynarasin

Description

20-Deoxynarasin belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. 20-Deoxynarasin is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 02241211302D          

 53 57  0  0  0  0            999 V2000
    2.4317    2.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9759    1.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1653    1.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5570    0.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2030    0.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4586   -1.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5975   -1.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4454   -2.7867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6853   -3.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5332   -3.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7359   -0.5066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0907   -1.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8507   -0.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9012   -0.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2933    0.4556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4317    0.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6717    0.1519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2664    0.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7227    1.5198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2292    2.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5201    3.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7600    3.5972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5570    2.7867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2030    3.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9627    2.8372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0638    2.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3042    1.8240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4558    1.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0638    1.2156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0132   -1.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5064   -0.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9117    0.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7732    0.1013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2292    0.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0907    0.7092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3944   -0.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2054   -0.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6717   -1.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9117   -1.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3042   -0.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6079   -0.0504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2030   -3.5972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0132   -3.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3170   -2.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7600   -2.0772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0506   -2.2799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4317    1.0640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4185    2.7867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1280   -2.5331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4828   -1.8240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4586    1.0640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6480    1.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6480    2.1783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 34  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 32  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 49  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 12 50  1  0  0  0  0
 13 14  2  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
 16 47  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
 19 26  1  0  0  0  0
 19 47  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
 23 28  1  0  0  0  0
 23 48  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
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 40  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
 35 52  1  0  0  0  0
 36 37  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 45  1  0  0  0  0
 40 41  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
 44 49  1  0  0  0  0
 45 46  2  0  0  0  0
 49 50  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
M  END

HMDB0030449
     RDKit          3D
20-Deoxynarasin
125129  0  0  0  0  0  0  0  0999 V2000
   -9.1070    3.8630    1.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5399    2.4681    0.8884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0936    2.0707   -0.4595 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5397    1.9763   -0.5278 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1359    0.9550   -0.8976 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3320    3.0659   -0.1699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3718    0.9810   -1.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0415    1.3184   -1.4107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1108    0.4043   -0.9949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7219    0.9841   -1.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2877    1.3985   -2.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7607    0.0238   -0.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2695    0.0039    0.9275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4150    0.6744   -0.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5423    1.9246    0.5780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2828   -0.1477    0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2893   -0.0824   -0.7482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0640   -1.0996    1.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8621   -2.3708    0.8810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4201   -3.0031   -0.4329 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3704   -1.4511    1.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8351   -2.0927    0.1963 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2028   -2.3701    0.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5106   -3.0546   -1.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6393   -2.8567   -1.6682 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6058   -1.8988   -1.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8851   -0.8173   -0.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3610    0.1744   -1.3062 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6332    0.9875   -1.5581 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3002    0.9182   -0.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9728    2.1849    0.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8015    0.7432   -0.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4369    0.6345    1.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9161    0.3784    0.8377 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5410    1.3089   -0.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7904    0.8281   -0.5027 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6319    2.7309    0.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4478    2.8987    1.5721 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6818    1.3032   -1.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2892    2.0504   -2.5470 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4009    1.7906   -1.0569 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8090   -0.1430    0.4851 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8605   -1.2272    0.4962 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3895   -3.3073    1.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7298   -4.0003    1.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2534   -2.4175    2.6423 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8121   -1.9135    2.6371 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0192   -2.9103    3.3974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2847   -0.9595   -1.5397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8584   -1.1292   -2.9713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6970   -1.4127   -1.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6258   -0.3915   -0.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8172   -0.6488    0.7466 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0625    3.7447    1.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3597    4.4446    1.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3565    4.3891    0.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4587    2.5638    0.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9805    1.8164    1.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8506    3.0161   -1.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0136    3.0347    0.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8223    1.0191   -2.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2478    0.3207    0.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7424    1.8982   -0.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6068    2.2969   -2.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1358    1.7799   -3.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6478    0.6732   -2.9982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8024   -0.9241   -0.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8319   -0.7624    1.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2562    1.1414   -1.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4907    2.2387    0.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9632    2.7733    0.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1557    1.7588    1.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4701   -0.5917    2.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9227   -2.1776    0.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6748   -3.1652    1.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0378   -2.2973   -1.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6691   -3.8009   -0.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2935   -3.5274   -0.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8963   -0.3952    1.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7789   -3.7429   -1.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8411   -3.3740   -2.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1451   -1.4137   -1.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3660   -2.4267   -0.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0936   -0.3004   -2.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5905    0.8328   -0.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3863    2.0280   -1.8553 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2299    0.5560   -2.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1081    2.0595    1.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8706    2.3710    0.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5166    3.0463    0.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0437   -0.1896   -0.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0114   -0.2621    1.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3091    1.5545    1.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1016   -0.6645    0.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4104    0.4329    1.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4675    1.0789    0.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5811    3.0715    0.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0444    3.3294   -0.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7674    1.9428    2.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9031    3.4992    2.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4002    3.4699    1.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5108    0.2368   -1.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7352    2.9718   -2.8229 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3557    2.2986   -2.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3296    1.4109   -3.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5960   -4.0631    1.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8293   -4.4780    0.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6915   -4.8144    2.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5686   -3.3446    1.6531 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4357   -2.9976    3.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9262   -1.5465    2.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 02241211302D          

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M  END
> <DATABASE_ID>
HMDB0030449

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(C1OC(C(C)C(O)C(C)C(=O)C(CC)C2OC3(OC4(CCC(C)(O4)C4CCC(O)(CC)C(C)O4)CC=C3)C(C)CC2C)C(C)CC1C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C43H72O10/c1-12-31(35(45)28(8)34(44)29(9)36-24(4)22-25(5)37(50-36)32(13-2)39(46)47)38-26(6)23-27(7)43(51-38)18-15-17-42(53-43)21-20-40(11,52-42)33-16-19-41(48,14-3)30(10)49-33/h15,18,24-34,36-38,44,48H,12-14,16-17,19-23H2,1-11H3,(H,46,47)

> <INCHI_KEY>
DIUFDFNALWNSNW-UHFFFAOYSA-N

> <FORMULA>
C43H72O10

> <MOLECULAR_WEIGHT>
749.0258

> <EXACT_MASS>
748.512548524

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
83.61387527162859

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(6-{6-[2-(5-ethyl-5-hydroxy-6-methyloxan-2-yl)-2,10,12-trimethyl-1,6,8-trioxadispiro[4.1.5⁷.3⁵]pentadec-13-en-9-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl}-3,5-dimethyloxan-2-yl)butanoic acid

> <ALOGPS_LOGP>
5.74

> <JCHEM_LOGP>
8.567114254333333

> <ALOGPS_LOGS>
-5.93

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.745129655224602

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.497462205260574

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0374300232770617

> <JCHEM_POLAR_SURFACE_AREA>
140.98000000000002

> <JCHEM_REFRACTIVITY>
203.44080000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.81e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(6-{6-[2-(5-ethyl-5-hydroxy-6-methyloxan-2-yl)-2,10,12-trimethyl-1,6,8-trioxadispiro[4.1.5⁷.3⁵]pentadec-13-en-9-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl}-3,5-dimethyloxan-2-yl)butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030449
     RDKit          3D
20-Deoxynarasin
125129  0  0  0  0  0  0  0  0999 V2000
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  -11.1359    0.9550   -0.8976 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3320    3.0659   -0.1699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3718    0.9810   -1.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0415    1.3184   -1.4107 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7219    0.9841   -1.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2877    1.3985   -2.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7298   -4.0003    1.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2847   -0.9595   -1.5397 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.8172   -0.6488    0.7466 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0625    3.7447    1.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.3565    4.3891    0.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7789   -3.7429   -1.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1451   -1.4137   -1.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3660   -2.4267   -0.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0936   -0.3004   -2.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5905    0.8328   -0.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3863    2.0280   -1.8553 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2299    0.5560   -2.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1081    2.0595    1.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8706    2.3710    0.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5166    3.0463    0.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0437   -0.1896   -0.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0114   -0.2621    1.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3091    1.5545    1.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1016   -0.6645    0.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4104    0.4329    1.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4675    1.0789    0.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5811    3.0715    0.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0444    3.3294   -0.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7674    1.9428    2.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9031    3.4992    2.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4002    3.4699    1.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5108    0.2368   -1.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7352    2.9718   -2.8229 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3557    2.2986   -2.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3296    1.4109   -3.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5960   -4.0631    1.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8293   -4.4780    0.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6915   -4.8144    2.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5686   -3.3446    1.6531 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4357   -2.9976    3.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9262   -1.5465    2.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8630   -0.9953    3.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5946   -3.0406    4.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0415   -3.9397    2.9890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9714   -2.5724    3.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6429   -1.6584   -0.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7988   -1.4138   -3.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0995   -0.3159   -3.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4323   -2.0260   -3.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7378   -2.3008   -0.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.8189   -0.3166    1.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0612   -0.3160    1.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8688   -1.7803    0.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       4.539   4.161   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.688   2.931   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.175   3.026   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.040   1.608   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.379   1.608   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.323  -3.594   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.715  -3.688   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.431  -5.202   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.013  -5.864   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.729  -7.377   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -5.107  -0.946   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -5.769  -2.365   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -7.188  -1.608   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -7.282  -0.094   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.147   0.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.539   0.567   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.121   0.284   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.364   1.608   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.216   2.837   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.161   4.161   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.838   7.377   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.419   6.715   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.040   5.202   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.379   5.864   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.797   5.296   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.986   3.783   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -0.568   3.405   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.851   3.688   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.986   2.269   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.891  -2.459   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.945  -1.230   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.702   0.189   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       3.310   0.189   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       4.161   1.418   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.769   1.324   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.336  -0.094   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.850  -0.472   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -3.121  -1.986   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.702  -2.459   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.568  -1.418   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -1.135  -0.094   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -0.379  -6.715   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.891  -6.431   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -2.458  -5.012   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -1.419  -3.877   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       0.094  -4.256   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -4.539   1.986   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       2.648   5.202   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -3.972  -4.728   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -4.635  -3.405   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       8.323   1.986   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       6.810   2.459   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       6.810   4.066   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   34                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   32                                                  
CONECT    5    4                                                            
CONECT    6    7                                                            
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   49                                                  
CONECT   10    9                                                            
CONECT   11   12   16                                                       
CONECT   12    7   11   13   50                                             
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   11   15   17   47                                             
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   26   47                                             
CONECT   20   19                                                            
CONECT   21   22                                                            
CONECT   22   21   23                                                       
CONECT   23   22   24   28   48                                             
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   19   25   27                                                  
CONECT   27   26   28                                                       
CONECT   28   23   27   29                                                  
CONECT   29   28                                                            
CONECT   30   31                                                            
CONECT   31   30   32   40                                                  
CONECT   32    4   31   33                                                  
CONECT   33   32   34                                                       
CONECT   34    2   33   35                                                  
CONECT   35   34   36   52                                                  
CONECT   36   35   37                                                       
CONECT   37   36                                                            
CONECT   38   39                                                            
CONECT   39   38   40   45                                                  
CONECT   40   31   39   41                                                  
CONECT   41   40                                                            
CONECT   42   43                                                            
CONECT   43   42   44                                                       
CONECT   44   43   45   49                                                  
CONECT   45   39   44   46                                                  
CONECT   46   45                                                            
CONECT   47   16   19                                                       
CONECT   48   23                                                            
CONECT   49    9   44   50                                                  
CONECT   50   12   49                                                       
CONECT   51   52                                                            
CONECT   52   35   51   53                                                  
CONECT   53   52                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  114    0
END

COMPND    HMDB0030449
HETATM    1  C1  UNL     1      -9.107   3.863   1.222  1.00  0.00           C  
HETATM    2  C2  UNL     1      -8.540   2.468   0.888  1.00  0.00           C  
HETATM    3  C3  UNL     1      -9.094   2.071  -0.459  1.00  0.00           C  
HETATM    4  C4  UNL     1     -10.540   1.976  -0.528  1.00  0.00           C  
HETATM    5  O1  UNL     1     -11.136   0.955  -0.898  1.00  0.00           O  
HETATM    6  O2  UNL     1     -11.332   3.066  -0.170  1.00  0.00           O  
HETATM    7  C5  UNL     1      -8.372   0.981  -1.164  1.00  0.00           C  
HETATM    8  O3  UNL     1      -7.042   1.318  -1.411  1.00  0.00           O  
HETATM    9  C6  UNL     1      -6.111   0.404  -0.995  1.00  0.00           C  
HETATM   10  C7  UNL     1      -4.722   0.984  -1.107  1.00  0.00           C  
HETATM   11  C8  UNL     1      -4.288   1.398  -2.454  1.00  0.00           C  
HETATM   12  C9  UNL     1      -3.761   0.024  -0.410  1.00  0.00           C  
HETATM   13  O4  UNL     1      -4.269   0.004   0.928  1.00  0.00           O  
HETATM   14  C10 UNL     1      -2.415   0.674  -0.290  1.00  0.00           C  
HETATM   15  C11 UNL     1      -2.542   1.925   0.578  1.00  0.00           C  
HETATM   16  C12 UNL     1      -1.283  -0.148   0.027  1.00  0.00           C  
HETATM   17  O5  UNL     1      -0.289  -0.082  -0.748  1.00  0.00           O  
HETATM   18  C13 UNL     1      -1.064  -1.100   1.150  1.00  0.00           C  
HETATM   19  C14 UNL     1      -1.862  -2.371   0.881  1.00  0.00           C  
HETATM   20  C15 UNL     1      -1.420  -3.003  -0.433  1.00  0.00           C  
HETATM   21  C16 UNL     1       0.370  -1.451   1.328  1.00  0.00           C  
HETATM   22  O6  UNL     1       0.835  -2.093   0.196  1.00  0.00           O  
HETATM   23  C17 UNL     1       2.203  -2.370   0.220  1.00  0.00           C  
HETATM   24  C18 UNL     1       2.511  -3.055  -1.044  1.00  0.00           C  
HETATM   25  C19 UNL     1       3.639  -2.857  -1.668  1.00  0.00           C  
HETATM   26  C20 UNL     1       4.606  -1.899  -1.036  1.00  0.00           C  
HETATM   27  C21 UNL     1       3.885  -0.817  -0.276  1.00  0.00           C  
HETATM   28  C22 UNL     1       3.361   0.174  -1.306  1.00  0.00           C  
HETATM   29  C23 UNL     1       4.633   0.988  -1.558  1.00  0.00           C  
HETATM   30  C24 UNL     1       5.300   0.918  -0.230  1.00  0.00           C  
HETATM   31  C25 UNL     1       4.973   2.185   0.532  1.00  0.00           C  
HETATM   32  C26 UNL     1       6.802   0.743  -0.334  1.00  0.00           C  
HETATM   33  C27 UNL     1       7.437   0.635   1.034  1.00  0.00           C  
HETATM   34  C28 UNL     1       8.916   0.378   0.838  1.00  0.00           C  
HETATM   35  C29 UNL     1       9.541   1.309  -0.153  1.00  0.00           C  
HETATM   36  O7  UNL     1      10.790   0.828  -0.503  1.00  0.00           O  
HETATM   37  C30 UNL     1       9.632   2.731   0.319  1.00  0.00           C  
HETATM   38  C31 UNL     1      10.448   2.899   1.572  1.00  0.00           C  
HETATM   39  C32 UNL     1       8.682   1.303  -1.405  1.00  0.00           C  
HETATM   40  C33 UNL     1       9.289   2.050  -2.547  1.00  0.00           C  
HETATM   41  O8  UNL     1       7.401   1.791  -1.057  1.00  0.00           O  
HETATM   42  O9  UNL     1       4.809  -0.143   0.485  1.00  0.00           O  
HETATM   43  O10 UNL     1       2.860  -1.227   0.496  1.00  0.00           O  
HETATM   44  C34 UNL     1       2.389  -3.307   1.423  1.00  0.00           C  
HETATM   45  C35 UNL     1       3.730  -4.000   1.375  1.00  0.00           C  
HETATM   46  C36 UNL     1       2.253  -2.418   2.642  1.00  0.00           C  
HETATM   47  C37 UNL     1       0.812  -1.913   2.637  1.00  0.00           C  
HETATM   48  C38 UNL     1       0.019  -2.910   3.397  1.00  0.00           C  
HETATM   49  C39 UNL     1      -6.285  -0.960  -1.540  1.00  0.00           C  
HETATM   50  C40 UNL     1      -5.858  -1.129  -2.971  1.00  0.00           C  
HETATM   51  C41 UNL     1      -7.697  -1.413  -1.335  1.00  0.00           C  
HETATM   52  C42 UNL     1      -8.626  -0.391  -0.710  1.00  0.00           C  
HETATM   53  C43 UNL     1      -8.817  -0.649   0.747  1.00  0.00           C  
HETATM   54  H1  UNL     1     -10.062   3.745   1.750  1.00  0.00           H  
HETATM   55  H2  UNL     1      -8.360   4.445   1.807  1.00  0.00           H  
HETATM   56  H3  UNL     1      -9.357   4.389   0.265  1.00  0.00           H  
HETATM   57  H4  UNL     1      -7.459   2.564   0.903  1.00  0.00           H  
HETATM   58  H5  UNL     1      -8.981   1.816   1.663  1.00  0.00           H  
HETATM   59  H6  UNL     1      -8.851   3.016  -1.100  1.00  0.00           H  
HETATM   60  H7  UNL     1     -12.014   3.035   0.551  1.00  0.00           H  
HETATM   61  H8  UNL     1      -8.822   1.019  -2.228  1.00  0.00           H  
HETATM   62  H9  UNL     1      -6.248   0.321   0.127  1.00  0.00           H  
HETATM   63  H10 UNL     1      -4.742   1.898  -0.441  1.00  0.00           H  
HETATM   64  H11 UNL     1      -3.607   2.297  -2.334  1.00  0.00           H  
HETATM   65  H12 UNL     1      -5.136   1.780  -3.029  1.00  0.00           H  
HETATM   66  H13 UNL     1      -3.648   0.673  -2.998  1.00  0.00           H  
HETATM   67  H14 UNL     1      -3.802  -0.924  -0.909  1.00  0.00           H  
HETATM   68  H15 UNL     1      -4.832  -0.762   1.103  1.00  0.00           H  
HETATM   69  H16 UNL     1      -2.256   1.141  -1.337  1.00  0.00           H  
HETATM   70  H17 UNL     1      -1.491   2.239   0.834  1.00  0.00           H  
HETATM   71  H18 UNL     1      -2.963   2.773   0.006  1.00  0.00           H  
HETATM   72  H19 UNL     1      -3.156   1.759   1.470  1.00  0.00           H  
HETATM   73  H20 UNL     1      -1.470  -0.592   2.056  1.00  0.00           H  
HETATM   74  H21 UNL     1      -2.923  -2.178   0.905  1.00  0.00           H  
HETATM   75  H22 UNL     1      -1.675  -3.165   1.639  1.00  0.00           H  
HETATM   76  H23 UNL     1      -1.038  -2.297  -1.165  1.00  0.00           H  
HETATM   77  H24 UNL     1      -0.669  -3.801  -0.278  1.00  0.00           H  
HETATM   78  H25 UNL     1      -2.294  -3.527  -0.921  1.00  0.00           H  
HETATM   79  H26 UNL     1       0.896  -0.395   1.205  1.00  0.00           H  
HETATM   80  H27 UNL     1       1.779  -3.743  -1.470  1.00  0.00           H  
HETATM   81  H28 UNL     1       3.841  -3.374  -2.598  1.00  0.00           H  
HETATM   82  H29 UNL     1       5.145  -1.414  -1.875  1.00  0.00           H  
HETATM   83  H30 UNL     1       5.366  -2.427  -0.428  1.00  0.00           H  
HETATM   84  H31 UNL     1       3.094  -0.300  -2.249  1.00  0.00           H  
HETATM   85  H32 UNL     1       2.590   0.833  -0.889  1.00  0.00           H  
HETATM   86  H33 UNL     1       4.386   2.028  -1.855  1.00  0.00           H  
HETATM   87  H34 UNL     1       5.230   0.556  -2.392  1.00  0.00           H  
HETATM   88  H35 UNL     1       5.108   2.060   1.629  1.00  0.00           H  
HETATM   89  H36 UNL     1       3.871   2.371   0.371  1.00  0.00           H  
HETATM   90  H37 UNL     1       5.517   3.046   0.126  1.00  0.00           H  
HETATM   91  H38 UNL     1       7.044  -0.190  -0.883  1.00  0.00           H  
HETATM   92  H39 UNL     1       7.011  -0.262   1.522  1.00  0.00           H  
HETATM   93  H40 UNL     1       7.309   1.554   1.632  1.00  0.00           H  
HETATM   94  H41 UNL     1       9.102  -0.665   0.489  1.00  0.00           H  
HETATM   95  H42 UNL     1       9.410   0.433   1.846  1.00  0.00           H  
HETATM   96  H43 UNL     1      11.468   1.079   0.177  1.00  0.00           H  
HETATM   97  H44 UNL     1       8.581   3.071   0.513  1.00  0.00           H  
HETATM   98  H45 UNL     1      10.044   3.329  -0.519  1.00  0.00           H  
HETATM   99  H46 UNL     1      10.767   1.943   2.019  1.00  0.00           H  
HETATM  100  H47 UNL     1       9.903   3.499   2.344  1.00  0.00           H  
HETATM  101  H48 UNL     1      11.400   3.470   1.382  1.00  0.00           H  
HETATM  102  H49 UNL     1       8.511   0.237  -1.711  1.00  0.00           H  
HETATM  103  H50 UNL     1       8.735   2.972  -2.823  1.00  0.00           H  
HETATM  104  H51 UNL     1      10.356   2.299  -2.323  1.00  0.00           H  
HETATM  105  H52 UNL     1       9.330   1.411  -3.468  1.00  0.00           H  
HETATM  106  H53 UNL     1       1.596  -4.063   1.424  1.00  0.00           H  
HETATM  107  H54 UNL     1       3.829  -4.478   0.394  1.00  0.00           H  
HETATM  108  H55 UNL     1       3.692  -4.814   2.128  1.00  0.00           H  
HETATM  109  H56 UNL     1       4.569  -3.345   1.653  1.00  0.00           H  
HETATM  110  H57 UNL     1       2.436  -2.998   3.550  1.00  0.00           H  
HETATM  111  H58 UNL     1       2.926  -1.546   2.590  1.00  0.00           H  
HETATM  112  H59 UNL     1       0.863  -0.995   3.319  1.00  0.00           H  
HETATM  113  H60 UNL     1       0.595  -3.041   4.386  1.00  0.00           H  
HETATM  114  H61 UNL     1       0.042  -3.940   2.989  1.00  0.00           H  
HETATM  115  H62 UNL     1      -0.971  -2.572   3.759  1.00  0.00           H  
HETATM  116  H63 UNL     1      -5.643  -1.658  -0.950  1.00  0.00           H  
HETATM  117  H64 UNL     1      -4.799  -1.414  -3.088  1.00  0.00           H  
HETATM  118  H65 UNL     1      -6.100  -0.316  -3.642  1.00  0.00           H  
HETATM  119  H66 UNL     1      -6.432  -2.026  -3.353  1.00  0.00           H  
HETATM  120  H67 UNL     1      -7.738  -2.301  -0.648  1.00  0.00           H  
HETATM  121  H68 UNL     1      -8.072  -1.798  -2.309  1.00  0.00           H  
HETATM  122  H69 UNL     1      -9.640  -0.705  -1.158  1.00  0.00           H  
HETATM  123  H70 UNL     1      -9.819  -0.317   1.125  1.00  0.00           H  
HETATM  124  H71 UNL     1      -8.061  -0.316   1.436  1.00  0.00           H  
HETATM  125  H72 UNL     1      -8.869  -1.780   0.906  1.00  0.00           H  
CONECT    1    2   54   55   56
CONECT    2    3   57   58
CONECT    3    4    7   59
CONECT    4    5    5    6
CONECT    6   60
CONECT    7    8   52   61
CONECT    8    9
CONECT    9   10   49   62
CONECT   10   11   12   63
CONECT   11   64   65   66
CONECT   12   13   14   67
CONECT   13   68
CONECT   14   15   16   69
CONECT   15   70   71   72
CONECT   16   17   17   18
CONECT   18   19   21   73
CONECT   19   20   74   75
CONECT   20   76   77   78
CONECT   21   22   47   79
CONECT   22   23
CONECT   23   24   43   44
CONECT   24   25   25   80
CONECT   25   26   81
CONECT   26   27   82   83
CONECT   27   28   42   43
CONECT   28   29   84   85
CONECT   29   30   86   87
CONECT   30   31   32   42
CONECT   31   88   89   90
CONECT   32   33   41   91
CONECT   33   34   92   93
CONECT   34   35   94   95
CONECT   35   36   37   39
CONECT   36   96
CONECT   37   38   97   98
CONECT   38   99  100  101
CONECT   39   40   41  102
CONECT   40  103  104  105
CONECT   44   45   46  106
CONECT   45  107  108  109
CONECT   46   47  110  111
CONECT   47   48  112
CONECT   48  113  114  115
CONECT   49   50   51  116
CONECT   50  117  118  119
CONECT   51   52  120  121
CONECT   52   53  122
CONECT   53  123  124  125
END

HMDB0030449
     RDKit          3D
20-Deoxynarasin
125129  0  0  0  0  0  0  0  0999 V2000
   -9.1070    3.8630    1.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5399    2.4681    0.8884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0936    2.0707   -0.4595 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5397    1.9763   -0.5278 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1359    0.9550   -0.8976 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3320    3.0659   -0.1699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3718    0.9810   -1.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0415    1.3184   -1.4107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1108    0.4043   -0.9949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7219    0.9841   -1.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2877    1.3985   -2.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7607    0.0238   -0.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2695    0.0039    0.9275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4150    0.6744   -0.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5423    1.9246    0.5780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2828   -0.1477    0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2893   -0.0824   -0.7482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0640   -1.0996    1.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8621   -2.3708    0.8810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4201   -3.0031   -0.4329 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3704   -1.4511    1.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8351   -2.0927    0.1963 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2028   -2.3701    0.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5106   -3.0546   -1.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6393   -2.8567   -1.6682 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6058   -1.8988   -1.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8851   -0.8173   -0.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3610    0.1744   -1.3062 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6332    0.9875   -1.5581 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3002    0.9182   -0.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9728    2.1849    0.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8015    0.7432   -0.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4369    0.6345    1.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9161    0.3784    0.8377 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5410    1.3089   -0.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7904    0.8281   -0.5027 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6319    2.7309    0.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4478    2.8987    1.5721 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6818    1.3032   -1.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2892    2.0504   -2.5470 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4009    1.7906   -1.0569 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8090   -0.1430    0.4851 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8605   -1.2272    0.4962 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3895   -3.3073    1.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7298   -4.0003    1.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2534   -2.4175    2.6423 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8121   -1.9135    2.6371 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0192   -2.9103    3.3974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2847   -0.9595   -1.5397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8584   -1.1292   -2.9713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6970   -1.4127   -1.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6258   -0.3915   -0.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8172   -0.6488    0.7466 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0625    3.7447    1.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3597    4.4446    1.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3565    4.3891    0.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4587    2.5638    0.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9805    1.8164    1.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8506    3.0161   -1.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0136    3.0347    0.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8223    1.0191   -2.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2478    0.3207    0.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7424    1.8982   -0.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6068    2.2969   -2.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1358    1.7799   -3.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6478    0.6732   -2.9982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8024   -0.9241   -0.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8319   -0.7624    1.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2562    1.1414   -1.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4907    2.2387    0.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9632    2.7733    0.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1557    1.7588    1.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4701   -0.5917    2.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9227   -2.1776    0.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6748   -3.1652    1.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0378   -2.2973   -1.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6915   -4.8144    2.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5686   -3.3446    1.6531 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4357   -2.9976    3.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9262   -1.5465    2.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8630   -0.9953    3.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5946   -3.0406    4.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0415   -3.9397    2.9890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9714   -2.5724    3.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6429   -1.6584   -0.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7988   -1.4138   -3.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0995   -0.3159   -3.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4323   -2.0260   -3.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7378   -2.3008   -0.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0717   -1.7980   -2.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6405   -0.7048   -1.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8189   -0.3166    1.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0612   -0.3160    1.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8688   -1.7803    0.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-(6-{6-[2-(5-ethyl-5-hydroxy-6-methyloxan-2-yl)-2,10,12-trimethyl-1,6,8-trioxadispiro[4.1.5⁷.3⁵]pentadec-13-en-9-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl}-3,5-dimethyloxan-2-yl)butanoate	Generator

Chemical Formula

C₄₃H₇₂O₁₀

Average Molecular Weight

749.0258

Monoisotopic Molecular Weight

748.512548524

IUPAC Name

2-(6-{6-[2-(5-ethyl-5-hydroxy-6-methyloxan-2-yl)-2,10,12-trimethyl-1,6,8-trioxadispiro[4.1.5⁷.3⁵]pentadec-13-en-9-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl}-3,5-dimethyloxan-2-yl)butanoic acid

Traditional Name

2-(6-{6-[2-(5-ethyl-5-hydroxy-6-methyloxan-2-yl)-2,10,12-trimethyl-1,6,8-trioxadispiro[4.1.5⁷.3⁵]pentadec-13-en-9-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl}-3,5-dimethyloxan-2-yl)butanoic acid

CAS Registry Number

70022-35-4

SMILES

CCC(C1OC(C(C)C(O)C(C)C(=O)C(CC)C2OC3(OC4(CCC(C)(O4)C4CCC(O)(CC)C(C)O4)CC=C3)C(C)CC2C)C(C)CC1C)C(O)=O

InChI Identifier

InChI=1S/C43H72O10/c1-12-31(35(45)28(8)34(44)29(9)36-24(4)22-25(5)37(50-36)32(13-2)39(46)47)38-26(6)23-27(7)43(51-38)18-15-17-42(53-43)21-20-40(11,52-42)33-16-19-41(48,14-3)30(10)49-33/h15,18,24-34,36-38,44,48H,12-14,16-17,19-23H2,1-11H3,(H,46,47)

InChI Key

DIUFDFNALWNSNW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Diterpene glycosides

Alternative Parents

Substituents

Diterpene glycoside
Diterpenoid
Fatty alcohol
Ketal
Branched fatty acid
Heterocyclic fatty acid
Hydroxy fatty acid
Beta-hydroxy ketone
Fatty acyl
Pyran
Oxane
Tetrahydrofuran
Tertiary alcohol
Secondary alcohol
Ketone
Acetal
Organoheterocyclic compound
Ether
Oxacycle
Dialkyl ether
Carboxylic acid
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organic oxygen compound
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

State

Not Available

Experimental Molecular 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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00088 g/L	ALOGPS
logP	5.74	ALOGPS
logP	8.57	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	4.5	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	140.98 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	203.44 m³·mol⁻¹	ChemAxon
Polarizability	83.61 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	271.98	31661259
DarkChem	[M-H]-	260.632	31661259
DeepCCS	[M+H]+	274.02	30932474
DeepCCS	[M-H]-	272.195	30932474
DeepCCS	[M-2H]-	305.437	30932474
DeepCCS	[M+Na]+	279.626	30932474
AllCCS	[M+H]+	267.5	32859911
AllCCS	[M+H-H2O]+	266.6	32859911
AllCCS	[M+NH4]+	268.2	32859911
AllCCS	[M+Na]+	268.5	32859911
AllCCS	[M-H]-	256.9	32859911
AllCCS	[M+Na-2H]-	263.9	32859911
AllCCS	[M+HCOO]-	271.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
20-Deoxynarasin	CCC(C1OC(C(C)C(O)C(C)C(=O)C(CC)C2OC3(OC4(CCC(C)(O4)C4CCC(O)(CC)C(C)O4)CC=C3)C(C)CC2C)C(C)CC1C)C(O)=O	4386.3	Standard polar	33892256
20-Deoxynarasin	CCC(C1OC(C(C)C(O)C(C)C(=O)C(CC)C2OC3(OC4(CCC(C)(O4)C4CCC(O)(CC)C(C)O4)CC=C3)C(C)CC2C)C(C)CC1C)C(O)=O	4252.5	Standard non polar	33892256
20-Deoxynarasin	CCC(C1OC(C(C)C(O)C(C)C(=O)C(CC)C2OC3(OC4(CCC(C)(O4)C4CCC(O)(CC)C(C)O4)CC=C3)C(C)CC2C)C(C)CC1C)C(O)=O	4500.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 20-Deoxynarasin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 20-Deoxynarasin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 20-Deoxynarasin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 20-Deoxynarasin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 20-Deoxynarasin GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 20-Deoxynarasin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 20-Deoxynarasin GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 20-Deoxynarasin GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 20-Deoxynarasin GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 20-Deoxynarasin GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 20-Deoxynarasin GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 20-Deoxynarasin GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 20-Deoxynarasin GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 20-Deoxynarasin GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 20-Deoxynarasin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 20-Deoxynarasin GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 20-Deoxynarasin GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 20-Deoxynarasin GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 20-Deoxynarasin GC-MS (TBDMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20-Deoxynarasin 10V, Positive-QTOF	splash10-01qa-0214402900-d9bba0629ebb73991c5f	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20-Deoxynarasin 20V, Positive-QTOF	splash10-0abm-0935301200-10e463550d6028a69da5	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20-Deoxynarasin 40V, Positive-QTOF	splash10-05o3-6942002000-ba686133836752eb9d5a	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20-Deoxynarasin 10V, Negative-QTOF	splash10-002k-1142512900-ce910c7eee451dadcc5b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20-Deoxynarasin 20V, Negative-QTOF	splash10-0170-1390000100-cac34f34450b712eb8b4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20-Deoxynarasin 40V, Negative-QTOF	splash10-014r-4932000000-42e124ca2ab5ca9519e0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20-Deoxynarasin 10V, Positive-QTOF	splash10-01pk-0000001900-e2c4f03272be9b739e14	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20-Deoxynarasin 20V, Positive-QTOF	splash10-01ot-0101514900-c96034fc33d4b51c7212	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20-Deoxynarasin 40V, Positive-QTOF	splash10-0a6u-9700113000-4b65eaf5f22ef64f20aa	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20-Deoxynarasin 10V, Negative-QTOF	splash10-0002-0000001900-c7d402833821c4747104	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20-Deoxynarasin 20V, Negative-QTOF	splash10-0002-1100142900-2b58de1d166531efb78c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20-Deoxynarasin 40V, Negative-QTOF	splash10-0002-9411300100-0430dbf004a7776ab5c2	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB002314

KNApSAcK ID

Not Available

Chemspider ID

2315231

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3053530

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 20-Deoxynarasin (HMDB0030449)

MOL for HMDB0030449 (20-Deoxynarasin)

3D MOL for HMDB0030449 (20-Deoxynarasin)

3D SDF for HMDB0030449 (20-Deoxynarasin)

3D-SDF for HMDB0030449 (20-Deoxynarasin)

PDB for HMDB0030449 (20-Deoxynarasin)

3D PDB for HMDB0030449 (20-Deoxynarasin)

SMILES for HMDB0030449 (20-Deoxynarasin)

INCHI for HMDB0030449 (20-Deoxynarasin)

Structure for HMDB0030449 (20-Deoxynarasin)

3D Structure for HMDB0030449 (20-Deoxynarasin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra