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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:14:02 UTC

Update Date

2022-03-07 02:53:44 UTC

HMDB ID

HMDB0033499

Secondary Accession Numbers

HMDB33499

Metabolite Identification

Common Name

Lyciumoside IV

Description

Lyciumoside IV belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. Based on a literature review a significant number of articles have been published on Lyciumoside IV.

Structure

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


  Mrv0541 05061307092D          

 54 56  0  0  0  0            999 V2000
   -1.9520   -5.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447  -15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158  -15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302  -14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592  -16.9125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302  -16.9125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -16.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -14.4375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302  -13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447  -14.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  2  0  0  0  0
 11  8  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14  9  1  0  0  0  0
 15 10  1  0  0  0  0
 16 10  1  0  0  0  0
 20  2  1  0  0  0  0
 20 11  2  0  0  0  0
 20 13  1  0  0  0  0
 21  3  1  0  0  0  0
 21 12  1  0  0  0  0
 21 15  2  0  0  0  0
 22  4  1  0  0  0  0
 22 14  2  0  0  0  0
 22 19  1  0  0  0  0
 23  5  1  0  0  0  0
 24 17  1  0  0  0  0
 25 18  1  0  0  0  0
 26 23  1  0  0  0  0
 27 24  1  0  0  0  0
 28 26  1  0  0  0  0
 29 27  1  0  0  0  0
 31 29  1  0  0  0  0
 32 28  1  0  0  0  0
 33 30  1  0  0  0  0
 34 25  1  0  0  0  0
 34 30  1  0  0  0  0
 35 31  1  0  0  0  0
 36 32  1  0  0  0  0
 37 33  1  0  0  0  0
 38  6  1  0  0  0  0
 38  7  1  0  0  0  0
 38 16  1  0  0  0  0
 39 17  1  0  0  0  0
 40 18  1  0  0  0  0
 41 26  1  0  0  0  0
 42 27  1  0  0  0  0
 43 28  1  0  0  0  0
 44 29  1  0  0  0  0
 45 30  1  0  0  0  0
 46 31  1  0  0  0  0
 47 32  1  0  0  0  0
 48 33  1  0  0  0  0
 49 19  1  0  0  0  0
 49 35  1  0  0  0  0
 50 23  1  0  0  0  0
 50 36  1  0  0  0  0
 51 24  1  0  0  0  0
 51 35  1  0  0  0  0
 52 25  1  0  0  0  0
 52 37  1  0  0  0  0
 53 34  1  0  0  0  0
 53 36  1  0  0  0  0
 54 37  1  0  0  0  0
 54 38  1  0  0  0  0
M  END

HMDB0033499
     RDKit          3D
Lyciumoside IV
118120  0  0  0  0  0  0  0  0999 V2000
   -2.8425    1.5812    1.9307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0460    0.2918    1.8088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2432   -0.3478    0.4800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0178   -1.8573    0.6522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1890    0.1177   -0.5076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7848   -0.2204   -0.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1475    0.2826   -1.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9626   -0.4579   -1.8278 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9702   -1.9117   -1.6366 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8641    0.1539   -2.8413 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3105   -0.1511   -2.5403 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7626    0.3313   -1.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6996    1.2645   -1.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0776    1.6698    0.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3522    1.9366   -2.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8523    1.7489   -2.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5825    2.2360   -1.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3457    1.4807   -0.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5077    0.0385   -0.5086 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9788    2.2019    0.8937 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3155    2.2127    0.9580 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9476    1.0397    1.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8432    0.7283    0.1073 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2039   -0.5869    0.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0038   -1.0290   -0.9899 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3741   -2.3674   -0.8861 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0018   -0.8797    1.4698 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0837   -2.2622    1.6166 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2537   -0.3493    2.6826 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0520   -0.4579    3.7993 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8446    1.0799    2.4052 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1583    1.6390    3.4622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4580   -0.0893   -0.0963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5650   -0.4932    0.6529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2758   -1.3595   -0.1810 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5610   -1.6471    0.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0409   -2.8318   -0.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0879   -2.5649   -1.8441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3587   -0.4055    0.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7006   -0.4651    0.4460 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4187    0.1968   -0.5429 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8964    1.4280   -0.0723 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1361    1.4213    0.4742 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2794    0.7619    1.8015 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2030    0.8532   -0.4469 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4416    0.9971    0.1607 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8131   -0.6100   -0.6161 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6754   -1.2955   -1.4455 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4357   -0.6051   -1.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0396   -1.9365   -1.3088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7631    0.5199    1.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9165   -0.1522    2.5013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3524    0.7811    0.9116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4036    1.4340   -0.3428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8050    2.2607    1.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6984    2.0533    2.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0700   -0.3127    2.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9731   -2.3642    0.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6898   -2.2348   -0.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3061   -1.9755    1.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4622   -0.2965   -1.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2787    1.2286   -0.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6034    0.4022    0.8536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6459   -1.2627    0.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1680    1.3617   -1.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7541   -2.2614   -0.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2579   -2.3802   -2.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0208   -2.3467   -1.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5504   -0.2844   -3.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6857    1.2461   -2.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3415   -1.2922   -2.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9764    0.0630   -3.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3285   -0.0757   -0.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1336    1.6683    0.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7023    0.8547    0.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5379    2.6571    0.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9471    1.7737   -3.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2251    3.0561   -1.9871 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2491    2.4024   -3.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1381    0.7418   -2.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5272    3.3122   -0.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2960   -0.4731    0.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4935   -0.2566   -0.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7657   -0.4011   -1.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6114    1.6301    1.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5300    3.2120    1.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3345    0.1417    1.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3123   -1.2314    0.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9422   -0.4376   -1.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4178   -0.9156   -1.9236 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5932   -2.7502   -1.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0280   -0.4668    1.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2168   -2.5867    1.9935 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3492   -0.9747    2.8249 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6427   -1.2593    3.6485 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7648    1.6672    2.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1111    1.0057    4.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3210   -0.9409    1.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5244   -1.9352    1.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9945   -3.2514   -0.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2569   -3.6279   -0.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8396   -3.3278   -2.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1126    0.1125   -0.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6452    0.5252   -1.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4363    2.5020    0.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6782   -0.1405    1.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3410    0.5048    1.9960 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9598    1.5020    2.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1136    1.3540   -1.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9189    0.1411    0.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061307092D          

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 54 37  1  0  0  0  0
 54 38  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033499

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(OC2C(CO)OC(OC(C)(CC\C=C(/C)CC\C=C(\C)CC\C=C(/C)COC3OC(CO)C(O)C(O)C3O)C=C)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C38H64O16/c1-7-38(6,54-37-33(48)30(45)34(25(18-40)52-37)53-36-32(47)28(43)26(41)23(5)50-36)16-10-15-21(3)12-8-11-20(2)13-9-14-22(4)19-49-35-31(46)29(44)27(42)24(17-39)51-35/h7,11,14-15,23-37,39-48H,1,8-10,12-13,16-19H2,2-6H3/b20-11-,21-15+,22-14+

> <INCHI_KEY>
OEOWMDSFDQHCFJ-IDGBGVIZSA-N

> <FORMULA>
C38H64O16

> <MOLECULAR_WEIGHT>
776.9052

> <EXACT_MASS>
776.419436

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
83.1666707990757

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{[(6E,10Z,14E)-3,7,11,15-tetramethyl-16-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexadeca-1,6,10,14-tetraen-3-yl]oxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol

> <ALOGPS_LOGP>
0.98

> <JCHEM_LOGP>
0.42055287566666494

> <ALOGPS_LOGS>
-3.41

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.205492263284423

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.759075387241047

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6121826089009508

> <JCHEM_POLAR_SURFACE_AREA>
257.67999999999995

> <JCHEM_REFRACTIVITY>
195.2827000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.02e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{[(6E,10Z,14E)-3,7,11,15-tetramethyl-16-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexadeca-1,6,10,14-tetraen-3-yl]oxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033499
     RDKit          3D
Lyciumoside IV
118120  0  0  0  0  0  0  0  0999 V2000
   -2.8425    1.5812    1.9307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0460    0.2918    1.8088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2432   -0.3478    0.4800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0178   -1.8573    0.6522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1890    0.1177   -0.5076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7848   -0.2204   -0.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1475    0.2826   -1.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9626   -0.4579   -1.8278 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9702   -1.9117   -1.6366 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8641    0.1539   -2.8413 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3105   -0.1511   -2.5403 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7626    0.3313   -1.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6996    1.2645   -1.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0776    1.6698    0.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3522    1.9366   -2.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8523    1.7489   -2.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5825    2.2360   -1.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3457    1.4807   -0.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5077    0.0385   -0.5086 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9788    2.2019    0.8937 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3155    2.2127    0.9580 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9476    1.0397    1.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8432    0.7283    0.1073 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2039   -0.5869    0.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0038   -1.0290   -0.9899 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3741   -2.3674   -0.8861 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8446    1.0799    2.4052 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1583    1.6390    3.4622 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.7006   -0.4651    0.4460 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4187    0.1968   -0.5429 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8964    1.4280   -0.0723 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1361    1.4213    0.4742 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2794    0.7619    1.8015 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2030    0.8532   -0.4469 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4416    0.9971    0.1607 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8131   -0.6100   -0.6161 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6754   -1.2955   -1.4455 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4357   -0.6051   -1.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0396   -1.9365   -1.3088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7631    0.5199    1.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9165   -0.1522    2.5013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3524    0.7811    0.9116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4036    1.4340   -0.3428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8050    2.2607    1.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0700   -0.3127    2.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3061   -1.9755    1.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4622   -0.2965   -1.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2787    1.2286   -0.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6034    0.4022    0.8536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6459   -1.2627    0.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1680    1.3617   -1.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7541   -2.2614   -0.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2579   -2.3802   -2.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0208   -2.3467   -1.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5504   -0.2844   -3.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6857    1.2461   -2.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3415   -1.2922   -2.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9764    0.0630   -3.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3285   -0.0757   -0.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1336    1.6683    0.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7023    0.8547    0.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5379    2.6571    0.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9471    1.7737   -3.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2251    3.0561   -1.9871 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2491    2.4024   -3.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1381    0.7418   -2.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5272    3.3122   -0.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2960   -0.4731    0.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4935   -0.2566   -0.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7657   -0.4011   -1.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6114    1.6301    1.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5300    3.2120    1.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3345    0.1417    1.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3123   -1.2314    0.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9422   -0.4376   -1.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4178   -0.9156   -1.9236 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5932   -2.7502   -1.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0280   -0.4668    1.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2168   -2.5867    1.9935 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3492   -0.9747    2.8249 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6427   -1.2593    3.6485 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7648    1.6672    2.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1111    1.0057    4.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3210   -0.9409    1.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5244   -1.9352    1.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9945   -3.2514   -0.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2569   -3.6279   -0.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8396   -3.3278   -2.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1126    0.1125   -0.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6452    0.5252   -1.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4363    2.5020    0.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6782   -0.1405    1.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3410    0.5048    1.9960 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9598    1.5020    2.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1136    1.3540   -1.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9189    0.1411    0.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7652   -1.0405    0.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3059   -2.1717   -1.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6056   -0.2150   -2.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2303   -2.3699   -0.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3341    1.4514    1.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0642    0.4596    3.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7884    1.3898    1.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6932    2.0858   -0.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
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M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -3.644 -10.216   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.336 -17.710   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.335 -15.400   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -12.003 -22.330   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.206 -11.550   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.874 -11.550   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.335 -18.480   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -9.336 -20.790   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.668 -17.710   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.001 -17.710   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -8.002 -20.020   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -9.336 -22.330   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.667 -15.400   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334 -13.090   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -14.671 -30.030   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -10.669 -24.640   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -8.002 -18.480   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.001 -16.170   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -10.669 -23.100   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -13.337 -29.260   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -12.003 -30.030   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -10.669 -29.260   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -10.669 -27.720   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -12.003 -26.950   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0     -14.671 -31.570   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       4.001 -11.550   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0     -12.003 -31.570   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -9.336 -30.030   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -9.336 -26.950   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0     -12.003 -25.410   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0     -13.337 -27.720   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       1.334 -10.010   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -1.334 -10.010   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2   20                                                            
CONECT    3   21                                                            
CONECT    4   22                                                            
CONECT    5   23                                                            
CONECT    6   38                                                            
CONECT    7    1   38                                                       
CONECT    8   11   12                                                       
CONECT    9   13   14                                                       
CONECT   10   15   16                                                       
CONECT   11    8   20                                                       
CONECT   12    8   21                                                       
CONECT   13    9   20                                                       
CONECT   14    9   22                                                       
CONECT   15   10   21                                                       
CONECT   16   10   38                                                       
CONECT   17   24   39                                                       
CONECT   18   25   40                                                       
CONECT   19   22   49                                                       
CONECT   20    2   11   13                                                  
CONECT   21    3   12   15                                                  
CONECT   22    4   14   19                                                  
CONECT   23    5   26   50                                                  
CONECT   24   17   27   51                                                  
CONECT   25   18   34   52                                                  
CONECT   26   23   28   41                                                  
CONECT   27   24   29   42                                                  
CONECT   28   26   32   43                                                  
CONECT   29   27   31   44                                                  
CONECT   30   33   34   45                                                  
CONECT   31   29   35   46                                                  
CONECT   32   28   36   47                                                  
CONECT   33   30   37   48                                                  
CONECT   34   25   30   53                                                  
CONECT   35   31   49   51                                                  
CONECT   36   32   50   53                                                  
CONECT   37   33   52   54                                                  
CONECT   38    6    7   16   54                                             
CONECT   39   17                                                            
CONECT   40   18                                                            
CONECT   41   26                                                            
CONECT   42   27                                                            
CONECT   43   28                                                            
CONECT   44   29                                                            
CONECT   45   30                                                            
CONECT   46   31                                                            
CONECT   47   32                                                            
CONECT   48   33                                                            
CONECT   49   19   35                                                       
CONECT   50   23   36                                                       
CONECT   51   24   35                                                       
CONECT   52   25   37                                                       
CONECT   53   34   36                                                       
CONECT   54   37   38                                                       
MASTER        0    0    0    0    0    0    0    0   54    0  112    0
END

COMPND    HMDB0033499
HETATM    1  C1  UNL     1      -2.842   1.581   1.931  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.046   0.292   1.809  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.243  -0.348   0.480  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.018  -1.857   0.652  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.189   0.118  -0.508  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.785  -0.220  -0.072  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.147   0.283  -1.095  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.963  -0.458  -1.828  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.970  -1.912  -1.637  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.864   0.154  -2.841  1.00  0.00           C  
HETATM   11  C11 UNL     1       3.310  -0.151  -2.540  1.00  0.00           C  
HETATM   12  C12 UNL     1       3.763   0.331  -1.220  1.00  0.00           C  
HETATM   13  C13 UNL     1       4.700   1.264  -1.048  1.00  0.00           C  
HETATM   14  C14 UNL     1       5.078   1.670   0.352  1.00  0.00           C  
HETATM   15  C15 UNL     1       5.352   1.937  -2.165  1.00  0.00           C  
HETATM   16  C16 UNL     1       6.852   1.749  -2.243  1.00  0.00           C  
HETATM   17  C17 UNL     1       7.582   2.236  -1.060  1.00  0.00           C  
HETATM   18  C18 UNL     1       8.346   1.481  -0.251  1.00  0.00           C  
HETATM   19  C19 UNL     1       8.508   0.039  -0.509  1.00  0.00           C  
HETATM   20  C20 UNL     1       8.979   2.202   0.894  1.00  0.00           C  
HETATM   21  O1  UNL     1      10.315   2.213   0.958  1.00  0.00           O  
HETATM   22  C21 UNL     1      10.948   1.040   1.147  1.00  0.00           C  
HETATM   23  O2  UNL     1      11.843   0.728   0.107  1.00  0.00           O  
HETATM   24  C22 UNL     1      12.204  -0.587   0.216  1.00  0.00           C  
HETATM   25  C23 UNL     1      13.004  -1.029  -0.990  1.00  0.00           C  
HETATM   26  O3  UNL     1      13.374  -2.367  -0.886  1.00  0.00           O  
HETATM   27  C24 UNL     1      13.002  -0.880   1.470  1.00  0.00           C  
HETATM   28  O4  UNL     1      13.084  -2.262   1.617  1.00  0.00           O  
HETATM   29  C25 UNL     1      12.254  -0.349   2.683  1.00  0.00           C  
HETATM   30  O5  UNL     1      13.052  -0.458   3.799  1.00  0.00           O  
HETATM   31  C26 UNL     1      11.845   1.080   2.405  1.00  0.00           C  
HETATM   32  O6  UNL     1      11.158   1.639   3.462  1.00  0.00           O  
HETATM   33  O7  UNL     1      -4.458  -0.089  -0.096  1.00  0.00           O  
HETATM   34  C27 UNL     1      -5.565  -0.493   0.653  1.00  0.00           C  
HETATM   35  O8  UNL     1      -6.276  -1.360  -0.181  1.00  0.00           O  
HETATM   36  C28 UNL     1      -7.561  -1.647   0.296  1.00  0.00           C  
HETATM   37  C29 UNL     1      -8.041  -2.832  -0.477  1.00  0.00           C  
HETATM   38  O9  UNL     1      -8.088  -2.565  -1.844  1.00  0.00           O  
HETATM   39  C30 UNL     1      -8.359  -0.405   0.199  1.00  0.00           C  
HETATM   40  O10 UNL     1      -9.701  -0.465   0.446  1.00  0.00           O  
HETATM   41  C31 UNL     1     -10.419   0.197  -0.543  1.00  0.00           C  
HETATM   42  O11 UNL     1     -10.896   1.428  -0.072  1.00  0.00           O  
HETATM   43  C32 UNL     1     -12.136   1.421   0.474  1.00  0.00           C  
HETATM   44  C33 UNL     1     -12.279   0.762   1.802  1.00  0.00           C  
HETATM   45  C34 UNL     1     -13.203   0.853  -0.447  1.00  0.00           C  
HETATM   46  O12 UNL     1     -14.442   0.997   0.161  1.00  0.00           O  
HETATM   47  C35 UNL     1     -12.813  -0.610  -0.616  1.00  0.00           C  
HETATM   48  O13 UNL     1     -13.675  -1.296  -1.446  1.00  0.00           O  
HETATM   49  C36 UNL     1     -11.436  -0.605  -1.249  1.00  0.00           C  
HETATM   50  O14 UNL     1     -11.040  -1.936  -1.309  1.00  0.00           O  
HETATM   51  C37 UNL     1      -7.763   0.520   1.314  1.00  0.00           C  
HETATM   52  O15 UNL     1      -7.916  -0.152   2.501  1.00  0.00           O  
HETATM   53  C38 UNL     1      -6.352   0.781   0.912  1.00  0.00           C  
HETATM   54  O16 UNL     1      -6.404   1.434  -0.343  1.00  0.00           O  
HETATM   55  H1  UNL     1      -2.805   2.261   1.073  1.00  0.00           H  
HETATM   56  H2  UNL     1      -2.698   2.053   2.894  1.00  0.00           H  
HETATM   57  H3  UNL     1      -3.070  -0.313   2.715  1.00  0.00           H  
HETATM   58  H4  UNL     1      -3.973  -2.364   0.901  1.00  0.00           H  
HETATM   59  H5  UNL     1      -2.690  -2.235  -0.327  1.00  0.00           H  
HETATM   60  H6  UNL     1      -2.306  -1.976   1.468  1.00  0.00           H  
HETATM   61  H7  UNL     1      -2.462  -0.297  -1.490  1.00  0.00           H  
HETATM   62  H8  UNL     1      -2.279   1.229  -0.605  1.00  0.00           H  
HETATM   63  H9  UNL     1      -0.603   0.402   0.854  1.00  0.00           H  
HETATM   64  H10 UNL     1      -0.646  -1.263   0.214  1.00  0.00           H  
HETATM   65  H11 UNL     1       0.168   1.362  -1.263  1.00  0.00           H  
HETATM   66  H12 UNL     1       1.754  -2.261  -0.931  1.00  0.00           H  
HETATM   67  H13 UNL     1       1.258  -2.380  -2.624  1.00  0.00           H  
HETATM   68  H14 UNL     1      -0.021  -2.347  -1.391  1.00  0.00           H  
HETATM   69  H15 UNL     1       1.550  -0.284  -3.821  1.00  0.00           H  
HETATM   70  H16 UNL     1       1.686   1.246  -2.961  1.00  0.00           H  
HETATM   71  H17 UNL     1       3.342  -1.292  -2.459  1.00  0.00           H  
HETATM   72  H18 UNL     1       3.976   0.063  -3.376  1.00  0.00           H  
HETATM   73  H19 UNL     1       3.329  -0.076  -0.286  1.00  0.00           H  
HETATM   74  H20 UNL     1       4.134   1.668   0.962  1.00  0.00           H  
HETATM   75  H21 UNL     1       5.702   0.855   0.754  1.00  0.00           H  
HETATM   76  H22 UNL     1       5.538   2.657   0.381  1.00  0.00           H  
HETATM   77  H23 UNL     1       4.947   1.774  -3.160  1.00  0.00           H  
HETATM   78  H24 UNL     1       5.225   3.056  -1.987  1.00  0.00           H  
HETATM   79  H25 UNL     1       7.249   2.402  -3.107  1.00  0.00           H  
HETATM   80  H26 UNL     1       7.138   0.742  -2.555  1.00  0.00           H  
HETATM   81  H27 UNL     1       7.527   3.312  -0.779  1.00  0.00           H  
HETATM   82  H28 UNL     1       8.296  -0.473   0.485  1.00  0.00           H  
HETATM   83  H29 UNL     1       9.494  -0.257  -0.908  1.00  0.00           H  
HETATM   84  H30 UNL     1       7.766  -0.401  -1.205  1.00  0.00           H  
HETATM   85  H31 UNL     1       8.611   1.630   1.815  1.00  0.00           H  
HETATM   86  H32 UNL     1       8.530   3.212   1.058  1.00  0.00           H  
HETATM   87  H33 UNL     1      10.334   0.142   1.282  1.00  0.00           H  
HETATM   88  H34 UNL     1      11.312  -1.231   0.260  1.00  0.00           H  
HETATM   89  H35 UNL     1      13.942  -0.438  -1.122  1.00  0.00           H  
HETATM   90  H36 UNL     1      12.418  -0.916  -1.924  1.00  0.00           H  
HETATM   91  H37 UNL     1      13.593  -2.750  -1.775  1.00  0.00           H  
HETATM   92  H38 UNL     1      14.028  -0.467   1.407  1.00  0.00           H  
HETATM   93  H39 UNL     1      12.217  -2.587   1.994  1.00  0.00           H  
HETATM   94  H40 UNL     1      11.349  -0.975   2.825  1.00  0.00           H  
HETATM   95  H41 UNL     1      13.643  -1.259   3.649  1.00  0.00           H  
HETATM   96  H42 UNL     1      12.765   1.667   2.129  1.00  0.00           H  
HETATM   97  H43 UNL     1      11.111   1.006   4.222  1.00  0.00           H  
HETATM   98  H44 UNL     1      -5.321  -0.941   1.615  1.00  0.00           H  
HETATM   99  H45 UNL     1      -7.524  -1.935   1.378  1.00  0.00           H  
HETATM  100  H46 UNL     1      -8.995  -3.251  -0.143  1.00  0.00           H  
HETATM  101  H47 UNL     1      -7.257  -3.628  -0.337  1.00  0.00           H  
HETATM  102  H48 UNL     1      -7.840  -3.328  -2.408  1.00  0.00           H  
HETATM  103  H49 UNL     1      -8.113   0.113  -0.770  1.00  0.00           H  
HETATM  104  H50 UNL     1      -9.645   0.525  -1.309  1.00  0.00           H  
HETATM  105  H51 UNL     1     -12.436   2.502   0.610  1.00  0.00           H  
HETATM  106  H52 UNL     1     -11.678  -0.141   1.951  1.00  0.00           H  
HETATM  107  H53 UNL     1     -13.341   0.505   1.996  1.00  0.00           H  
HETATM  108  H54 UNL     1     -11.960   1.502   2.590  1.00  0.00           H  
HETATM  109  H55 UNL     1     -13.114   1.354  -1.411  1.00  0.00           H  
HETATM  110  H56 UNL     1     -14.919   0.141   0.310  1.00  0.00           H  
HETATM  111  H57 UNL     1     -12.765  -1.040   0.404  1.00  0.00           H  
HETATM  112  H58 UNL     1     -13.306  -2.172  -1.632  1.00  0.00           H  
HETATM  113  H59 UNL     1     -11.606  -0.215  -2.294  1.00  0.00           H  
HETATM  114  H60 UNL     1     -11.230  -2.370  -0.423  1.00  0.00           H  
HETATM  115  H61 UNL     1      -8.334   1.451   1.218  1.00  0.00           H  
HETATM  116  H62 UNL     1      -8.064   0.460   3.278  1.00  0.00           H  
HETATM  117  H63 UNL     1      -5.788   1.390   1.639  1.00  0.00           H  
HETATM  118  H64 UNL     1      -5.693   2.086  -0.455  1.00  0.00           H  
CONECT    1    2    2   55   56
CONECT    2    3   57
CONECT    3    4    5   33
CONECT    4   58   59   60
CONECT    5    6   61   62
CONECT    6    7   63   64
CONECT    7    8    8   65
CONECT    8    9   10
CONECT    9   66   67   68
CONECT   10   11   69   70
CONECT   11   12   71   72
CONECT   12   13   13   73
CONECT   13   14   15
CONECT   14   74   75   76
CONECT   15   16   77   78
CONECT   16   17   79   80
CONECT   17   18   18   81
CONECT   18   19   20
CONECT   19   82   83   84
CONECT   20   21   85   86
CONECT   21   22
CONECT   22   23   31   87
CONECT   23   24
CONECT   24   25   27   88
CONECT   25   26   89   90
CONECT   26   91
CONECT   27   28   29   92
CONECT   28   93
CONECT   29   30   31   94
CONECT   30   95
CONECT   31   32   96
CONECT   32   97
CONECT   33   34
CONECT   34   35   53   98
CONECT   35   36
CONECT   36   37   39   99
CONECT   37   38  100  101
CONECT   38  102
CONECT   39   40   51  103
CONECT   40   41
CONECT   41   42   49  104
CONECT   42   43
CONECT   43   44   45  105
CONECT   44  106  107  108
CONECT   45   46   47  109
CONECT   46  110
CONECT   47   48   49  111
CONECT   48  112
CONECT   49   50  113
CONECT   50  114
CONECT   51   52   53  115
CONECT   52  116
CONECT   53   54  117
CONECT   54  118
END

HMDB0033499
     RDKit          3D
Lyciumoside IV
118120  0  0  0  0  0  0  0  0999 V2000
   -2.8425    1.5812    1.9307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0460    0.2918    1.8088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2432   -0.3478    0.4800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0178   -1.8573    0.6522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1890    0.1177   -0.5076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7848   -0.2204   -0.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1475    0.2826   -1.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9626   -0.4579   -1.8278 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9702   -1.9117   -1.6366 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8641    0.1539   -2.8413 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3105   -0.1511   -2.5403 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7626    0.3313   -1.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6996    1.2645   -1.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0776    1.6698    0.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3522    1.9366   -2.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8523    1.7489   -2.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5825    2.2360   -1.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3457    1.4807   -0.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5077    0.0385   -0.5086 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9788    2.2019    0.8937 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3155    2.2127    0.9580 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9476    1.0397    1.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8432    0.7283    0.1073 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2039   -0.5869    0.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0038   -1.0290   -0.9899 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3741   -2.3674   -0.8861 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0018   -0.8797    1.4698 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0837   -2.2622    1.6166 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2537   -0.3493    2.6826 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0520   -0.4579    3.7993 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8446    1.0799    2.4052 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1583    1.6390    3.4622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4580   -0.0893   -0.0963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5650   -0.4932    0.6529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2758   -1.3595   -0.1810 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5610   -1.6471    0.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0409   -2.8318   -0.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0879   -2.5649   -1.8441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3587   -0.4055    0.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7006   -0.4651    0.4460 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4187    0.1968   -0.5429 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8964    1.4280   -0.0723 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1361    1.4213    0.4742 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2794    0.7619    1.8015 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2030    0.8532   -0.4469 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4416    0.9971    0.1607 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8131   -0.6100   -0.6161 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6754   -1.2955   -1.4455 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4357   -0.6051   -1.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0396   -1.9365   -1.3088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7631    0.5199    1.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9165   -0.1522    2.5013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3524    0.7811    0.9116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4036    1.4340   -0.3428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8050    2.2607    1.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6984    2.0533    2.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0700   -0.3127    2.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9731   -2.3642    0.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6898   -2.2348   -0.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3061   -1.9755    1.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4622   -0.2965   -1.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2787    1.2286   -0.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6034    0.4022    0.8536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6459   -1.2627    0.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1680    1.3617   -1.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7541   -2.2614   -0.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2579   -2.3802   -2.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0208   -2.3467   -1.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5504   -0.2844   -3.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6857    1.2461   -2.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3415   -1.2922   -2.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9764    0.0630   -3.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3285   -0.0757   -0.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1336    1.6683    0.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7023    0.8547    0.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5379    2.6571    0.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9471    1.7737   -3.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2251    3.0561   -1.9871 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2491    2.4024   -3.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1381    0.7418   -2.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5272    3.3122   -0.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2960   -0.4731    0.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4935   -0.2566   -0.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7657   -0.4011   -1.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6114    1.6301    1.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5300    3.2120    1.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3345    0.1417    1.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3123   -1.2314    0.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9422   -0.4376   -1.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4178   -0.9156   -1.9236 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5932   -2.7502   -1.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0280   -0.4668    1.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2168   -2.5867    1.9935 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3492   -0.9747    2.8249 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6427   -1.2593    3.6485 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7648    1.6672    2.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1111    1.0057    4.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3210   -0.9409    1.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5244   -1.9352    1.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9945   -3.2514   -0.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2569   -3.6279   -0.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8396   -3.3278   -2.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1126    0.1125   -0.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6452    0.5252   -1.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4363    2.5020    0.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6782   -0.1405    1.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3410    0.5048    1.9960 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9598    1.5020    2.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1136    1.3540   -1.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9189    0.1411    0.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7652   -1.0405    0.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3059   -2.1717   -1.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6056   -0.2150   -2.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2303   -2.3699   -0.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3341    1.4514    1.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0642    0.4596    3.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7884    1.3898    1.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6932    2.0858   -0.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
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 46110  1  0
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 48112  1  0
 49113  1  0
 50114  1  0
 51115  1  0
 52116  1  0
 53117  1  0
 54118  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₈H₆₄O₁₆

Average Molecular Weight

776.9052

Monoisotopic Molecular Weight

776.419436

IUPAC Name

2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{[(6E,10Z,14E)-3,7,11,15-tetramethyl-16-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexadeca-1,6,10,14-tetraen-3-yl]oxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol

Traditional Name

CAS Registry Number

212773-31-4

SMILES

CC1OC(OC2C(CO)OC(OC(C)(CC\C=C(/C)CC\C=C(\C)CC\C=C(/C)COC3OC(CO)C(O)C(O)C3O)C=C)C(O)C2O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C38H64O16/c1-7-38(6,54-37-33(48)30(45)34(25(18-40)52-37)53-36-32(47)28(43)26(41)23(5)50-36)16-10-15-21(3)12-8-11-20(2)13-9-14-22(4)19-49-35-31(46)29(44)27(42)24(17-39)51-35/h7,11,14-15,23-37,39-48H,1,8-10,12-13,16-19H2,2-6H3/b20-11-,21-15+,22-14+

InChI Key

OEOWMDSFDQHCFJ-IDGBGVIZSA-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 acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Disaccharide
Glycosyl compound
O-glycosyl compound
Oxane
Fatty acyl
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Acetal
Polyol
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Primary alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033499)

Source

Endogenous

Endogenous (HMDB: HMDB0033499)

Plant

Plant (HMDB: HMDB0033499)
Coffea (HMDB: HMDB0033499)

Animal

Animal (HMDB: HMDB0033499)

Exogenous

Food

Food (HMDB: HMDB0033499)

Tea

Coffee and coffee product

Coffee

Arabica coffee (FooDB: FOOD00059)
Robusta coffee (FooDB: FOOD00060)

Coffee and coffee products (FooDB: FOOD00861)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Exogenous (HMDB: HMDB0033499)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0033499)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0033499)

Lipid metabolism pathway (HMDB: HMDB0033499)

Cellular process

Cell signaling (HMDB: HMDB0033499)

Biochemical process

Lipid transport (HMDB: HMDB0033499)

Role

Biological role

Energy source (HMDB: HMDB0033499)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0033499)

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	0.3 g/L	ALOGPS
logP	0.98	ALOGPS
logP	0.42	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	11.76	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	257.68 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	195.28 m³·mol⁻¹	ChemAxon
Polarizability	83.17 Å³	ChemAxon
Number of Rings	3	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
DeepCCS	[M+H]+	268.938	30932474
DeepCCS	[M-H]-	266.818	30932474
DeepCCS	[M-2H]-	300.06	30932474
DeepCCS	[M+Na]+	274.678	30932474
AllCCS	[M+H]+	271.9	32859911
AllCCS	[M+H-H2O]+	271.6	32859911
AllCCS	[M+NH4]+	272.2	32859911
AllCCS	[M+Na]+	272.2	32859911
AllCCS	[M-H]-	264.2	32859911
AllCCS	[M+Na-2H]-	270.5	32859911
AllCCS	[M+HCOO]-	277.4	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	4.23 minutes	32390414
Predicted by Siyang on May 30, 2022	13.6543 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.21 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	201.3 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3263.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	179.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	145.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	198.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	101.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	440.5 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	531.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	579.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1012.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	489.0 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	896.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	367.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	324.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	430.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	338.5 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Lyciumoside IV	CC1OC(OC2C(CO)OC(OC(C)(CC\C=C(/C)CC\C=C(\C)CC\C=C(/C)COC3OC(CO)C(O)C(O)C3O)C=C)C(O)C2O)C(O)C(O)C1O	4036.0	Standard polar	33892256
Lyciumoside IV	CC1OC(OC2C(CO)OC(OC(C)(CC\C=C(/C)CC\C=C(\C)CC\C=C(/C)COC3OC(CO)C(O)C(O)C3O)C=C)C(O)C2O)C(O)C(O)C1O	4848.4	Standard non polar	33892256
Lyciumoside IV	CC1OC(OC2C(CO)OC(OC(C)(CC\C=C(/C)CC\C=C(\C)CC\C=C(/C)COC3OC(CO)C(O)C(O)C3O)C=C)C(O)C2O)C(O)C(O)C1O	5283.2	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 - Lyciumoside IV GC-MS (Non-derivatized) - 70eV, Positive	splash10-0r90-3643120900-1f5d97f88828e0e29bed	2017-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lyciumoside IV GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lyciumoside IV GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lyciumoside IV GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lyciumoside IV GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lyciumoside IV GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lyciumoside IV GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lyciumoside IV GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lyciumoside IV GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lyciumoside IV GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lyciumoside IV GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lyciumoside IV GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lyciumoside IV GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lyciumoside IV GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lyciumoside IV GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lyciumoside IV GC-MS (TBDMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lyciumoside IV GC-MS (TBDMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lyciumoside IV GC-MS (TBDMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lyciumoside IV GC-MS (TBDMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lyciumoside IV GC-MS (TBDMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lyciumoside IV GC-MS (TBDMS_1_10) - 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 - Lyciumoside IV 10V, Positive-QTOF	splash10-0o6r-0121925500-5416e888291a41a669bd	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lyciumoside IV 20V, Positive-QTOF	splash10-0i00-0234903000-ba9610947b7f5b3496aa	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lyciumoside IV 40V, Positive-QTOF	splash10-0i00-1544902100-66fe1cda75d7158ed551	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lyciumoside IV 10V, Negative-QTOF	splash10-01t9-2522626900-09f4c062772e3a0a5393	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lyciumoside IV 20V, Negative-QTOF	splash10-0400-3910814400-9f5a46f12ae27fcd2030	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lyciumoside IV 40V, Negative-QTOF	splash10-02t9-6901820000-68608eab2192705f6360	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lyciumoside IV 10V, Positive-QTOF	splash10-0fc0-0322901000-a47b9b5b0b59257b8969	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lyciumoside IV 20V, Positive-QTOF	splash10-0002-3972700100-83af68b0bc0aac9e7208	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lyciumoside IV 40V, Positive-QTOF	splash10-000b-6942000000-a93df71a96fe0b6193d1	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lyciumoside IV 10V, Negative-QTOF	splash10-01t9-0500013900-2aa16fb74bfe7b8310e5	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lyciumoside IV 20V, Negative-QTOF	splash10-052e-7900003200-7e4da36c5b23cc4a77e1	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lyciumoside IV 40V, Negative-QTOF	splash10-014i-7210903100-bd81bb54a2efa8c97d7f	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
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

FDB011551

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751438

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 Lyciumoside IV (HMDB0033499)

MOL for HMDB0033499 (Lyciumoside IV)

3D MOL for HMDB0033499 (Lyciumoside IV)

3D SDF for HMDB0033499 (Lyciumoside IV)

3D-SDF for HMDB0033499 (Lyciumoside IV)

PDB for HMDB0033499 (Lyciumoside IV)

3D PDB for HMDB0033499 (Lyciumoside IV)

SMILES for HMDB0033499 (Lyciumoside IV)

INCHI for HMDB0033499 (Lyciumoside IV)

Structure for HMDB0033499 (Lyciumoside IV)

3D Structure for HMDB0033499 (Lyciumoside IV)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra