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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:49:38 UTC

Update Date

2022-03-07 02:55:24 UTC

HMDB ID

HMDB0037576

Secondary Accession Numbers

HMDB37576

Metabolite Identification

Common Name

Melitin

Description

Melitin belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. Melitin has been detected, but not quantified in, herbs and spices and pulses. This could make melitin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Melitin.

Structure

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


  Mrv0541 05061309522D          

 63 69  0  0  0  0            999 V2000
   -5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    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
    0.0000    0.0000    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
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    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
   -5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    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
    2.8579   -4.1250    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
   -4.2868   -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
    3.5724   -3.7125    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
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    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
    2.1434   -0.4125    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
    2.1434   -1.2375    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
   -3.5724   -2.8875    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
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    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
   -4.2868   -4.9500    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
    4.2868   -4.1250    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
   -2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    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
   -4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
 11  1  1  0  0  0  0
 12  2  1  0  0  0  0
 13  3  2  0  0  0  0
 13  4  1  0  0  0  0
 14  5  2  0  0  0  0
 14  6  1  0  0  0  0
 15  7  2  0  0  0  0
 15  8  1  0  0  0  0
 16  7  1  0  0  0  0
 17  8  2  0  0  0  0
 18  9  1  0  0  0  0
 19 10  1  0  0  0  0
 20 16  2  0  0  0  0
 20 17  1  0  0  0  0
 21 11  1  0  0  0  0
 22 12  1  0  0  0  0
 23 18  1  0  0  0  0
 24 19  1  0  0  0  0
 25 20  1  0  0  0  0
 26 21  1  0  0  0  0
 27 23  1  0  0  0  0
 28 24  1  0  0  0  0
 29 27  1  0  0  0  0
 30 26  1  0  0  0  0
 31 28  1  0  0  0  0
 33 13  1  0  0  0  0
 34 22  1  0  0  0  0
 34 32  1  0  0  0  0
 35 25  1  0  0  0  0
 35 33  2  0  0  0  0
 36 29  1  0  0  0  0
 37 30  1  0  0  0  0
 38 31  1  0  0  0  0
 39 32  1  0  0  0  0
 40  9  1  0  0  0  0
 41 14  1  0  0  0  0
 42 16  1  0  0  0  0
 43 21  1  0  0  0  0
 44 22  1  0  0  0  0
 45 23  1  0  0  0  0
 46 24  1  0  0  0  0
 47 25  2  0  0  0  0
 48 26  1  0  0  0  0
 49 27  1  0  0  0  0
 50 28  1  0  0  0  0
 51 29  1  0  0  0  0
 52 30  1  0  0  0  0
 53 31  1  0  0  0  0
 54 32  1  0  0  0  0
 55 10  1  0  0  0  0
 55 36  1  0  0  0  0
 56 11  1  0  0  0  0
 56 37  1  0  0  0  0
 57 12  1  0  0  0  0
 57 39  1  0  0  0  0
 58 15  1  0  0  0  0
 58 39  1  0  0  0  0
 59 17  1  0  0  0  0
 59 33  1  0  0  0  0
 60 18  1  0  0  0  0
 60 36  1  0  0  0  0
 61 19  1  0  0  0  0
 61 38  1  0  0  0  0
 62 34  1  0  0  0  0
 62 37  1  0  0  0  0
 63 35  1  0  0  0  0
 63 38  1  0  0  0  0
M  END

HMDB0037576
     RDKit          3D
Melitin
113119  0  0  0  0  0  0  0  0999 V2000
   12.8511   -1.4898   -0.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9039   -0.4033    0.3332 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6682   -1.0015    0.6100 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6949    0.0048    0.4898 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4130   -0.4168    0.6324 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6305   -0.3761   -0.5297 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0661   -1.7209   -0.7477 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4063   -2.2896   -1.9866 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5656   -1.8355   -0.6186 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1832   -3.2297   -0.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1952   -0.9262    0.4062 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2344    0.3216   -0.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5503    1.3040    0.4411 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2089    1.5577    0.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6185    2.6455    0.9475 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2930    2.9105    0.8091 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6659    3.9894    1.4540 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5166    2.1115    0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8369    2.3097   -0.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3425    3.2852    0.4221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5906    1.4511   -0.9823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9532    1.7452   -1.0761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8670    1.1793   -0.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9215    0.5902   -0.7548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1669    0.7220   -0.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1350   -0.3840   -0.7505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3385   -0.0534   -0.1284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3884   -0.9284   -0.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7180   -1.5468    0.7394 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9761   -1.5202    1.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9795   -2.0548    2.6432 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4994   -3.3609    2.6961 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6190   -0.1562    1.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3496    0.4980    2.4339 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1847    0.6681    0.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2393    1.3634   -0.5165 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5706   -0.2220   -0.9973 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3261    0.4585   -2.1849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2962    0.6634    1.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4677    1.2984    1.6213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1472    1.3649    1.9200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2454    0.3861    2.3586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3717    2.1989    0.8701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2690    3.1029    0.3490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9575    0.4323   -1.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6201   -0.5394   -2.4745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8484   -0.3781   -3.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3844   -1.3755   -3.8118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7208   -2.5675   -4.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3216   -3.5141   -4.8572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4763   -2.6983   -3.4888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9412   -1.7108   -2.7129 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3581    0.2739   -1.3826 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0795    1.0443   -0.6331 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4372    0.7518   -0.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6395    0.7636   -0.4800 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6752    1.5606   -1.6195 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0561    1.1452    1.4152 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9725    1.4878    2.2337 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1798    0.7702    2.3606 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5712    1.9296    3.0209 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3870    0.2485    1.6052 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0986   -0.7065    2.3226 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8934   -1.1067   -0.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8456   -2.3388    0.6002 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5471   -1.9311   -1.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7889    0.3285   -0.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8220    0.3653   -0.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3306   -0.1043   -1.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4669   -2.4629    0.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3671   -2.0977   -2.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0790   -1.5520   -1.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8278   -3.9287   -0.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1380   -3.3841   -0.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1535   -3.3726    0.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7260    0.1228   -1.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2109    3.2681    1.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2249    4.5919    2.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3147    0.3988    0.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6985    1.6646   -0.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7297   -1.3258   -0.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1806   -0.4267   -1.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0132   -1.7358   -1.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6034   -2.2518    0.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3872   -1.4271    3.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0237   -2.0765    3.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5165   -3.7773    1.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7079   -0.2933    1.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5911    1.1276    2.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4238    1.3963    0.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3150    2.2335   -0.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3379   -0.9949   -1.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3423    0.5424   -2.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3331   -0.3851    1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4308    1.6400    2.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061309522D          

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M  END
> <DATABASE_ID>
HMDB0037576

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(OC2C(O)C(C)OC(OC3=CC(O)=C4C(=O)C(OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O)C(O)C5O)=C(OC4=C3)C3=CC=C(O)C=C3)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C39H50O24/c1-11-21(43)26(48)30(52)37(56-11)62-34-22(44)12(2)57-39(32(34)54)58-15-7-16(42)20-17(8-15)59-33(13-3-5-14(41)6-4-13)35(25(20)47)63-38-31(53)28(50)24(46)19(61-38)10-55-36-29(51)27(49)23(45)18(9-40)60-36/h3-8,11-12,18-19,21-24,26-32,34,36-46,48-54H,9-10H2,1-2H3

> <INCHI_KEY>
OVHQWOXKMOVDJP-UHFFFAOYSA-N

> <FORMULA>
C39H50O24

> <MOLECULAR_WEIGHT>
902.7999

> <EXACT_MASS>
902.269202528

> <JCHEM_ACCEPTOR_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
87.93220954447841

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-({3,5-dihydroxy-6-methyl-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-5-hydroxy-2-(4-hydroxyphenyl)-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-one

> <ALOGPS_LOGP>
-0.47

> <JCHEM_LOGP>
-3.557189425666665

> <ALOGPS_LOGS>
-1.89

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.737883774130092

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.101974548689421

> <JCHEM_PKA_STRONGEST_BASIC>
-3.678613072130494

> <JCHEM_POLAR_SURFACE_AREA>
383.3600000000002

> <JCHEM_REFRACTIVITY>
201.17820000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.16e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-({3,5-dihydroxy-6-methyl-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-5-hydroxy-2-(4-hydroxyphenyl)-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037576
     RDKit          3D
Melitin
113119  0  0  0  0  0  0  0  0999 V2000
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  -12.2393    1.3634   -0.5165 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5706   -0.2220   -0.9973 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3261    0.4585   -2.1849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2962    0.6634    1.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4677    1.2984    1.6213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1472    1.3649    1.9200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2454    0.3861    2.3586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3717    2.1989    0.8701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2690    3.1029    0.3490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9575    0.4323   -1.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6201   -0.5394   -2.4745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8484   -0.3781   -3.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3844   -1.3755   -3.8118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7208   -2.5675   -4.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3216   -3.5141   -4.8572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4763   -2.6983   -3.4888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9412   -1.7108   -2.7129 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3581    0.2739   -1.3826 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0795    1.0443   -0.6331 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4372    0.7518   -0.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6395    0.7636   -0.4800 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6752    1.5606   -1.6195 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9725    1.4878    2.2337 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1798    0.7702    2.3606 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5712    1.9296    3.0209 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3870    0.2485    1.6052 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0986   -0.7065    2.3226 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8934   -1.1067   -0.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8456   -2.3388    0.6002 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5471   -1.9311   -1.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7889    0.3285   -0.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8220    0.3653   -0.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3306   -0.1043   -1.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4669   -2.4629    0.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3671   -2.0977   -2.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0790   -1.5520   -1.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8278   -3.9287   -0.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1380   -3.3841   -0.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1535   -3.3726    0.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7260    0.1228   -1.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2109    3.2681    1.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2249    4.5919    2.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3147    0.3988    0.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6985    1.6646   -0.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7297   -1.3258   -0.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1806   -0.4267   -1.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0132   -1.7358   -1.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6034   -2.2518    0.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3872   -1.4271    3.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0237   -2.0765    3.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5165   -3.7773    1.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7079   -0.2933    1.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5911    1.1276    2.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4238    1.3963    0.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3150    2.2335   -0.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3379   -0.9949   -1.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3423    0.5424   -2.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3331   -0.3851    1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4308    1.6400    2.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4076    1.9863    2.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2357    0.2621    3.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5969    2.7524    1.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9565    3.4079   -0.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3936    0.5222   -2.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3687   -1.2390   -4.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2022   -3.5424   -5.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9446   -3.6269   -3.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0177   -1.8688   -2.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8446   -0.1134   -1.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9257    1.3981    0.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2297    1.1246   -2.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3593    2.0645    0.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0638    2.3750    2.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8654    0.0378    3.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1511    1.9405    3.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0928    1.0645    1.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0331   -0.3836    2.5328 H   0  0  0  0  0  0  0  0  0  0  0  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     -10.669  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.002   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -2.667 -12.320   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0     -10.669  -7.700   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -4.001 -10.010   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -8.002  -9.240   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      -8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      -5.335   0.000   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      -5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
CONECT    1   11                                                            
CONECT    2   12                                                            
CONECT    3    5   13                                                       
CONECT    4    6   13                                                       
CONECT    5    3   14                                                       
CONECT    6    4   14                                                       
CONECT    7   15   16                                                       
CONECT    8   15   17                                                       
CONECT    9   18   40                                                       
CONECT   10   19   55                                                       
CONECT   11    1   21   56                                                  
CONECT   12    2   22   57                                                  
CONECT   13    3    4   33                                                  
CONECT   14    5    6   41                                                  
CONECT   15    7    8   58                                                  
CONECT   16    7   20   42                                                  
CONECT   17    8   20   59                                                  
CONECT   18    9   23   60                                                  
CONECT   19   10   24   61                                                  
CONECT   20   16   17   25                                                  
CONECT   21   11   26   43                                                  
CONECT   22   12   34   44                                                  
CONECT   23   18   27   45                                                  
CONECT   24   19   28   46                                                  
CONECT   25   20   35   47                                                  
CONECT   26   21   30   48                                                  
CONECT   27   23   29   49                                                  
CONECT   28   24   31   50                                                  
CONECT   29   27   36   51                                                  
CONECT   30   26   37   52                                                  
CONECT   31   28   38   53                                                  
CONECT   32   34   39   54                                                  
CONECT   33   13   35   59                                                  
CONECT   34   22   32   62                                                  
CONECT   35   25   33   63                                                  
CONECT   36   29   55   60                                                  
CONECT   37   30   56   62                                                  
CONECT   38   31   61   63                                                  
CONECT   39   32   57   58                                                  
CONECT   40    9                                                            
CONECT   41   14                                                            
CONECT   42   16                                                            
CONECT   43   21                                                            
CONECT   44   22                                                            
CONECT   45   23                                                            
CONECT   46   24                                                            
CONECT   47   25                                                            
CONECT   48   26                                                            
CONECT   49   27                                                            
CONECT   50   28                                                            
CONECT   51   29                                                            
CONECT   52   30                                                            
CONECT   53   31                                                            
CONECT   54   32                                                            
CONECT   55   10   36                                                       
CONECT   56   11   37                                                       
CONECT   57   12   39                                                       
CONECT   58   15   39                                                       
CONECT   59   17   33                                                       
CONECT   60   18   36                                                       
CONECT   61   19   38                                                       
CONECT   62   34   37                                                       
CONECT   63   35   38                                                       
MASTER        0    0    0    0    0    0    0    0   63    0  138    0
END

COMPND    HMDB0037576
HETATM    1  C1  UNL     1      12.851  -1.490  -0.115  1.00  0.00           C  
HETATM    2  C2  UNL     1      11.904  -0.403   0.333  1.00  0.00           C  
HETATM    3  O1  UNL     1      10.668  -1.001   0.610  1.00  0.00           O  
HETATM    4  C3  UNL     1       9.695   0.005   0.490  1.00  0.00           C  
HETATM    5  O2  UNL     1       8.413  -0.417   0.632  1.00  0.00           O  
HETATM    6  C4  UNL     1       7.630  -0.376  -0.530  1.00  0.00           C  
HETATM    7  C5  UNL     1       7.066  -1.721  -0.748  1.00  0.00           C  
HETATM    8  O3  UNL     1       7.406  -2.290  -1.987  1.00  0.00           O  
HETATM    9  C6  UNL     1       5.566  -1.836  -0.619  1.00  0.00           C  
HETATM   10  C7  UNL     1       5.183  -3.230  -0.250  1.00  0.00           C  
HETATM   11  O4  UNL     1       5.195  -0.926   0.406  1.00  0.00           O  
HETATM   12  C8  UNL     1       5.234   0.322  -0.253  1.00  0.00           C  
HETATM   13  O5  UNL     1       4.550   1.304   0.441  1.00  0.00           O  
HETATM   14  C9  UNL     1       3.209   1.558   0.286  1.00  0.00           C  
HETATM   15  C10 UNL     1       2.619   2.645   0.948  1.00  0.00           C  
HETATM   16  C11 UNL     1       1.293   2.911   0.809  1.00  0.00           C  
HETATM   17  O6  UNL     1       0.666   3.989   1.454  1.00  0.00           O  
HETATM   18  C12 UNL     1       0.517   2.111   0.019  1.00  0.00           C  
HETATM   19  C13 UNL     1      -0.837   2.310  -0.166  1.00  0.00           C  
HETATM   20  O7  UNL     1      -1.343   3.285   0.422  1.00  0.00           O  
HETATM   21  C14 UNL     1      -1.591   1.451  -0.982  1.00  0.00           C  
HETATM   22  O8  UNL     1      -2.953   1.745  -1.076  1.00  0.00           O  
HETATM   23  C15 UNL     1      -3.867   1.179  -0.135  1.00  0.00           C  
HETATM   24  O9  UNL     1      -4.921   0.590  -0.755  1.00  0.00           O  
HETATM   25  C16 UNL     1      -6.167   0.722  -0.259  1.00  0.00           C  
HETATM   26  C17 UNL     1      -7.135  -0.384  -0.750  1.00  0.00           C  
HETATM   27  O10 UNL     1      -8.339  -0.053  -0.128  1.00  0.00           O  
HETATM   28  C18 UNL     1      -9.388  -0.928  -0.427  1.00  0.00           C  
HETATM   29  O11 UNL     1      -9.718  -1.547   0.739  1.00  0.00           O  
HETATM   30  C19 UNL     1     -10.976  -1.520   1.204  1.00  0.00           C  
HETATM   31  C20 UNL     1     -10.980  -2.055   2.643  1.00  0.00           C  
HETATM   32  O12 UNL     1     -10.499  -3.361   2.696  1.00  0.00           O  
HETATM   33  C21 UNL     1     -11.619  -0.156   1.251  1.00  0.00           C  
HETATM   34  O13 UNL     1     -11.350   0.498   2.434  1.00  0.00           O  
HETATM   35  C22 UNL     1     -11.185   0.668   0.054  1.00  0.00           C  
HETATM   36  O14 UNL     1     -12.239   1.363  -0.516  1.00  0.00           O  
HETATM   37  C23 UNL     1     -10.571  -0.222  -0.997  1.00  0.00           C  
HETATM   38  O15 UNL     1     -10.326   0.458  -2.185  1.00  0.00           O  
HETATM   39  C24 UNL     1      -6.296   0.663   1.252  1.00  0.00           C  
HETATM   40  O16 UNL     1      -7.468   1.298   1.621  1.00  0.00           O  
HETATM   41  C25 UNL     1      -5.147   1.365   1.920  1.00  0.00           C  
HETATM   42  O17 UNL     1      -4.245   0.386   2.359  1.00  0.00           O  
HETATM   43  C26 UNL     1      -4.372   2.199   0.870  1.00  0.00           C  
HETATM   44  O18 UNL     1      -5.269   3.103   0.349  1.00  0.00           O  
HETATM   45  C27 UNL     1      -0.958   0.432  -1.587  1.00  0.00           C  
HETATM   46  C28 UNL     1      -1.620  -0.539  -2.475  1.00  0.00           C  
HETATM   47  C29 UNL     1      -2.848  -0.378  -3.031  1.00  0.00           C  
HETATM   48  C30 UNL     1      -3.384  -1.375  -3.812  1.00  0.00           C  
HETATM   49  C31 UNL     1      -2.721  -2.568  -4.069  1.00  0.00           C  
HETATM   50  O19 UNL     1      -3.322  -3.514  -4.857  1.00  0.00           O  
HETATM   51  C32 UNL     1      -1.476  -2.698  -3.489  1.00  0.00           C  
HETATM   52  C33 UNL     1      -0.941  -1.711  -2.713  1.00  0.00           C  
HETATM   53  O20 UNL     1       0.358   0.274  -1.383  1.00  0.00           O  
HETATM   54  C34 UNL     1       1.080   1.044  -0.633  1.00  0.00           C  
HETATM   55  C35 UNL     1       2.437   0.752  -0.509  1.00  0.00           C  
HETATM   56  C36 UNL     1       6.639   0.764  -0.480  1.00  0.00           C  
HETATM   57  O21 UNL     1       6.675   1.561  -1.620  1.00  0.00           O  
HETATM   58  C37 UNL     1      10.056   1.145   1.415  1.00  0.00           C  
HETATM   59  O22 UNL     1       8.973   1.488   2.234  1.00  0.00           O  
HETATM   60  C38 UNL     1      11.180   0.770   2.361  1.00  0.00           C  
HETATM   61  O23 UNL     1      11.571   1.930   3.021  1.00  0.00           O  
HETATM   62  C39 UNL     1      12.387   0.249   1.605  1.00  0.00           C  
HETATM   63  O24 UNL     1      13.099  -0.706   2.323  1.00  0.00           O  
HETATM   64  H1  UNL     1      13.893  -1.107  -0.239  1.00  0.00           H  
HETATM   65  H2  UNL     1      12.846  -2.339   0.600  1.00  0.00           H  
HETATM   66  H3  UNL     1      12.547  -1.931  -1.085  1.00  0.00           H  
HETATM   67  H4  UNL     1      11.789   0.328  -0.493  1.00  0.00           H  
HETATM   68  H5  UNL     1       9.822   0.365  -0.554  1.00  0.00           H  
HETATM   69  H6  UNL     1       8.331  -0.104  -1.340  1.00  0.00           H  
HETATM   70  H7  UNL     1       7.467  -2.463   0.012  1.00  0.00           H  
HETATM   71  H8  UNL     1       8.367  -2.098  -2.105  1.00  0.00           H  
HETATM   72  H9  UNL     1       5.079  -1.552  -1.554  1.00  0.00           H  
HETATM   73  H10 UNL     1       5.828  -3.929  -0.780  1.00  0.00           H  
HETATM   74  H11 UNL     1       4.138  -3.384  -0.650  1.00  0.00           H  
HETATM   75  H12 UNL     1       5.153  -3.373   0.842  1.00  0.00           H  
HETATM   76  H13 UNL     1       4.726   0.123  -1.217  1.00  0.00           H  
HETATM   77  H14 UNL     1       3.211   3.268   1.567  1.00  0.00           H  
HETATM   78  H15 UNL     1       1.225   4.592   2.043  1.00  0.00           H  
HETATM   79  H16 UNL     1      -3.315   0.399   0.449  1.00  0.00           H  
HETATM   80  H17 UNL     1      -6.698   1.665  -0.602  1.00  0.00           H  
HETATM   81  H18 UNL     1      -6.730  -1.326  -0.343  1.00  0.00           H  
HETATM   82  H19 UNL     1      -7.181  -0.427  -1.838  1.00  0.00           H  
HETATM   83  H20 UNL     1      -9.013  -1.736  -1.118  1.00  0.00           H  
HETATM   84  H21 UNL     1     -11.603  -2.252   0.630  1.00  0.00           H  
HETATM   85  H22 UNL     1     -10.387  -1.427   3.320  1.00  0.00           H  
HETATM   86  H23 UNL     1     -12.024  -2.076   3.032  1.00  0.00           H  
HETATM   87  H24 UNL     1     -10.517  -3.777   1.798  1.00  0.00           H  
HETATM   88  H25 UNL     1     -12.708  -0.293   1.170  1.00  0.00           H  
HETATM   89  H26 UNL     1     -10.591   1.128   2.348  1.00  0.00           H  
HETATM   90  H27 UNL     1     -10.424   1.396   0.376  1.00  0.00           H  
HETATM   91  H28 UNL     1     -12.315   2.233  -0.045  1.00  0.00           H  
HETATM   92  H29 UNL     1     -11.338  -0.995  -1.230  1.00  0.00           H  
HETATM   93  H30 UNL     1      -9.342   0.542  -2.252  1.00  0.00           H  
HETATM   94  H31 UNL     1      -6.333  -0.385   1.567  1.00  0.00           H  
HETATM   95  H32 UNL     1      -7.431   1.640   2.547  1.00  0.00           H  
HETATM   96  H33 UNL     1      -5.408   1.986   2.776  1.00  0.00           H  
HETATM   97  H34 UNL     1      -4.236   0.262   3.327  1.00  0.00           H  
HETATM   98  H35 UNL     1      -3.597   2.752   1.397  1.00  0.00           H  
HETATM   99  H36 UNL     1      -4.957   3.408  -0.538  1.00  0.00           H  
HETATM  100  H37 UNL     1      -3.394   0.522  -2.899  1.00  0.00           H  
HETATM  101  H38 UNL     1      -4.369  -1.239  -4.259  1.00  0.00           H  
HETATM  102  H39 UNL     1      -3.202  -3.542  -5.851  1.00  0.00           H  
HETATM  103  H40 UNL     1      -0.945  -3.627  -3.681  1.00  0.00           H  
HETATM  104  H41 UNL     1       0.018  -1.869  -2.281  1.00  0.00           H  
HETATM  105  H42 UNL     1       2.845  -0.113  -1.047  1.00  0.00           H  
HETATM  106  H43 UNL     1       6.926   1.398   0.404  1.00  0.00           H  
HETATM  107  H44 UNL     1       7.230   1.125  -2.332  1.00  0.00           H  
HETATM  108  H45 UNL     1      10.359   2.064   0.886  1.00  0.00           H  
HETATM  109  H46 UNL     1       9.064   2.375   2.657  1.00  0.00           H  
HETATM  110  H47 UNL     1      10.865   0.038   3.140  1.00  0.00           H  
HETATM  111  H48 UNL     1      11.151   1.940   3.905  1.00  0.00           H  
HETATM  112  H49 UNL     1      13.093   1.064   1.341  1.00  0.00           H  
HETATM  113  H50 UNL     1      14.033  -0.384   2.533  1.00  0.00           H  
CONECT    1    2   64   65   66
CONECT    2    3   62   67
CONECT    3    4
CONECT    4    5   58   68
CONECT    5    6
CONECT    6    7   56   69
CONECT    7    8    9   70
CONECT    8   71
CONECT    9   10   11   72
CONECT   10   73   74   75
CONECT   11   12
CONECT   12   13   56   76
CONECT   13   14
CONECT   14   15   15   55
CONECT   15   16   77
CONECT   16   17   18   18
CONECT   17   78
CONECT   18   19   54
CONECT   19   20   20   21
CONECT   21   22   45   45
CONECT   22   23
CONECT   23   24   43   79
CONECT   24   25
CONECT   25   26   39   80
CONECT   26   27   81   82
CONECT   27   28
CONECT   28   29   37   83
CONECT   29   30
CONECT   30   31   33   84
CONECT   31   32   85   86
CONECT   32   87
CONECT   33   34   35   88
CONECT   34   89
CONECT   35   36   37   90
CONECT   36   91
CONECT   37   38   92
CONECT   38   93
CONECT   39   40   41   94
CONECT   40   95
CONECT   41   42   43   96
CONECT   42   97
CONECT   43   44   98
CONECT   44   99
CONECT   45   46   53
CONECT   46   47   47   52
CONECT   47   48  100
CONECT   48   49   49  101
CONECT   49   50   51
CONECT   50  102
CONECT   51   52   52  103
CONECT   52  104
CONECT   53   54
CONECT   54   55   55
CONECT   55  105
CONECT   56   57  106
CONECT   57  107
CONECT   58   59   60  108
CONECT   59  109
CONECT   60   61   62  110
CONECT   61  111
CONECT   62   63  112
CONECT   63  113
END

HMDB0037576
     RDKit          3D
Melitin
113119  0  0  0  0  0  0  0  0999 V2000
   12.8511   -1.4898   -0.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9039   -0.4033    0.3332 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6682   -1.0015    0.6100 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6949    0.0048    0.4898 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4130   -0.4168    0.6324 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6305   -0.3761   -0.5297 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0661   -1.7209   -0.7477 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4063   -2.2896   -1.9866 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5656   -1.8355   -0.6186 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1832   -3.2297   -0.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1952   -0.9262    0.4062 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2344    0.3216   -0.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5503    1.3040    0.4411 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2089    1.5577    0.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6185    2.6455    0.9475 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2930    2.9105    0.8091 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6659    3.9894    1.4540 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5166    2.1115    0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8369    2.3097   -0.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3425    3.2852    0.4221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5906    1.4511   -0.9823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9532    1.7452   -1.0761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8670    1.1793   -0.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9215    0.5902   -0.7548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1669    0.7220   -0.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1350   -0.3840   -0.7505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3385   -0.0534   -0.1284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3884   -0.9284   -0.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7180   -1.5468    0.7394 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9761   -1.5202    1.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9795   -2.0548    2.6432 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4994   -3.3609    2.6961 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6190   -0.1562    1.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3496    0.4980    2.4339 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1847    0.6681    0.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2393    1.3634   -0.5165 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5706   -0.2220   -0.9973 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3261    0.4585   -2.1849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2962    0.6634    1.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4677    1.2984    1.6213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1472    1.3649    1.9200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2454    0.3861    2.3586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3717    2.1989    0.8701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2690    3.1029    0.3490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9575    0.4323   -1.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6201   -0.5394   -2.4745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8484   -0.3781   -3.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3844   -1.3755   -3.8118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7208   -2.5675   -4.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3216   -3.5141   -4.8572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4763   -2.6983   -3.4888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9412   -1.7108   -2.7129 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3581    0.2739   -1.3826 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0795    1.0443   -0.6331 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4372    0.7518   -0.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6395    0.7636   -0.4800 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6752    1.5606   -1.6195 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0561    1.1452    1.4152 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9725    1.4878    2.2337 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1798    0.7702    2.3606 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5712    1.9296    3.0209 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3870    0.2485    1.6052 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0986   -0.7065    2.3226 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8934   -1.1067   -0.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8456   -2.3388    0.6002 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5471   -1.9311   -1.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7889    0.3285   -0.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8220    0.3653   -0.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3306   -0.1043   -1.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4669   -2.4629    0.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3671   -2.0977   -2.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0790   -1.5520   -1.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8278   -3.9287   -0.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1380   -3.3841   -0.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1535   -3.3726    0.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7260    0.1228   -1.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2109    3.2681    1.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2249    4.5919    2.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3147    0.3988    0.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6985    1.6646   -0.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7297   -1.3258   -0.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1806   -0.4267   -1.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0132   -1.7358   -1.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6034   -2.2518    0.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3872   -1.4271    3.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0237   -2.0765    3.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5165   -3.7773    1.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7079   -0.2933    1.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5911    1.1276    2.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4238    1.3963    0.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3150    2.2335   -0.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3379   -0.9949   -1.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3423    0.5424   -2.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3331   -0.3851    1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4308    1.6400    2.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4076    1.9863    2.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2357    0.2621    3.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5969    2.7524    1.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9565    3.4079   -0.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3936    0.5222   -2.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3687   -1.2390   -4.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2022   -3.5424   -5.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9446   -3.6269   -3.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0177   -1.8688   -2.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8446   -0.1134   -1.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9257    1.3981    0.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2297    1.1246   -2.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3593    2.0645    0.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0638    2.3750    2.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8654    0.0378    3.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1511    1.9405    3.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0928    1.0645    1.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0331   -0.3836    2.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
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 63113  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Brucella melitensis m antigen	HMDB, MeSH
Kaempferol 3-galactosyl-(1->6)-glucoside-7-rhamnosyl-(1->3)-rhamnoside	HMDB
m Antigen (brucella melitensis)	HMDB
m Antigen, brucella melitensis	HMDB, MeSH
Melitine	HMDB
Melitin	MeSH

Chemical Formula

C₃₉H₅₀O₂₄

Average Molecular Weight

902.7999

Monoisotopic Molecular Weight

902.269202528

IUPAC Name

7-({3,5-dihydroxy-6-methyl-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-5-hydroxy-2-(4-hydroxyphenyl)-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-one

Traditional Name

CAS Registry Number

81944-31-2

SMILES

CC1OC(OC2C(O)C(C)OC(OC3=CC(O)=C4C(=O)C(OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O)C(O)C5O)=C(OC4=C3)C3=CC=C(O)C=C3)C2O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C39H50O24/c1-11-21(43)26(48)30(52)37(56-11)62-34-22(44)12(2)57-39(32(34)54)58-15-7-16(42)20-17(8-15)59-33(13-3-5-14(41)6-4-13)35(25(20)47)63-38-31(53)28(50)24(46)19(61-38)10-55-36-29(51)27(49)23(45)18(9-40)60-36/h3-8,11-12,18-19,21-24,26-32,34,36-46,48-54H,9-10H2,1-2H3

InChI Key

OVHQWOXKMOVDJP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-7-O-glycosides

Alternative Parents

Substituents

Flavonoid-3-o-glycoside
Flavonoid-7-o-glycoside
Hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
Flavone
Phenolic glycoside
Chromone
Disaccharide
O-glycosyl compound
Glycosyl compound
1-benzopyran
Benzopyran
Phenol
Pyranone
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Pyran
Benzenoid
Monocyclic benzene moiety
Oxane
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Acetal
Polyol
Primary alcohol
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Alcohol
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0037576)
Cytoplasm (HMDB: HMDB0037576)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037576)

Source

Exogenous

Exogenous (HMDB: HMDB0037576)

Food

Food (HMDB: HMDB0037576)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Pulse

Pulses (FooDB: FOOD00867)

Endogenous

Plant

Plant (HMDB: HMDB0037576)
Fabaceae (HMDB: HMDB0037576)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0037576)

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	11.6 g/L	ALOGPS
logP	-0.47	ALOGPS
logP	-3.6	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	8.1	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	24	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	383.36 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	201.18 m³·mol⁻¹	ChemAxon
Polarizability	87.93 Å³	ChemAxon
Number of Rings	7	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]+	282.148	30932474
DeepCCS	[M-H]-	280.252	30932474
DeepCCS	[M-2H]-	313.99	30932474
DeepCCS	[M+Na]+	287.893	30932474
AllCCS	[M+H]+	270.0	32859911
AllCCS	[M+H-H2O]+	270.4	32859911
AllCCS	[M+NH4]+	269.6	32859911
AllCCS	[M+Na]+	269.4	32859911
AllCCS	[M-H]-	271.3	32859911
AllCCS	[M+Na-2H]-	276.3	32859911
AllCCS	[M+HCOO]-	281.9	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.	3.12 minutes	32390414
Predicted by Siyang on May 30, 2022	12.8412 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	6.23 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	385.6 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2032.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	211.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	105.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	202.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	98.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	402.3 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	437.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	869.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	814.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	376.3 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	1323.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	283.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	315.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	500.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	534.5 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	286.9 seconds	40023050

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melitin 10V, Positive-QTOF	splash10-01p9-0120392641-781eee7ec7a43cadff33	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melitin 20V, Positive-QTOF	splash10-0019-0480982410-ff602dccd99ba6955500	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melitin 40V, Positive-QTOF	splash10-0019-1671941110-37d9e3b41154dc7442ae	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melitin 10V, Negative-QTOF	splash10-0pe9-4921184766-0a5adaa2fd121fa3f777	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melitin 20V, Negative-QTOF	splash10-06w9-3901274350-987bb0c4a83319782a6a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melitin 40V, Negative-QTOF	splash10-057i-5893625000-8b45a435ecaac2e4ccf2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melitin 10V, Positive-QTOF	splash10-004i-0000090002-f0e35baa5fd7d03ad767	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melitin 20V, Positive-QTOF	splash10-0ui0-0000090009-cedb93e4f07683cc99a7	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melitin 40V, Positive-QTOF	splash10-004i-0000090000-bba22120f659fccefb87	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melitin 10V, Negative-QTOF	splash10-0udi-0000000009-5db5eab5f4cb45c87eb6	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melitin 20V, Negative-QTOF	splash10-0ufr-0000050009-df4595e0b62e0510d786	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melitin 40V, Negative-QTOF	splash10-004i-0000090000-d098a56a60936254e7e8	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FDB016675

KNApSAcK ID

C00005261

Chemspider ID

4589951

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5488723

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Melitin (HMDB0037576)

MOL for HMDB0037576 (Melitin)

3D MOL for HMDB0037576 (Melitin)

3D SDF for HMDB0037576 (Melitin)

3D-SDF for HMDB0037576 (Melitin)

PDB for HMDB0037576 (Melitin)

3D PDB for HMDB0037576 (Melitin)

SMILES for HMDB0037576 (Melitin)

INCHI for HMDB0037576 (Melitin)

Structure for HMDB0037576 (Melitin)

3D Structure for HMDB0037576 (Melitin)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

MS/MS Spectra

NMR Spectra