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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:28:21 UTC

Update Date

2022-03-07 02:54:53 UTC

HMDB ID

HMDB0036339

Secondary Accession Numbers

HMDB36339

Metabolite Identification

Common Name

25-Acetyl-6,7-didehydrofevicordin F 3-[glucosyl-(1->6)-glucoside]

Description

25-Acetyl-6,7-didehydrofevicordin F 3-[glucosyl-(1->6)-glucoside] is found in fruits. 25-Acetyl-6,7-didehydrofevicordin F 3-[glucosyl-(1->6)-glucoside] is a constituent of Cyclanthera pedata (achoccha)

Structure

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


  Mrv0541 05061309042D          

 61 66  0  0  0  0            999 V2000
    2.2973   -2.3768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8344   -0.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0019    0.8591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7762   -0.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6284   -1.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4662    0.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9503    0.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0886   -0.1260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9215   -2.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7336   -1.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7609    0.9189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0718    0.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1382   -0.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4774   -1.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5745    0.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0518   -6.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7367   -3.9287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5776   -1.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0172   -0.8352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3897   -1.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6700   -0.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3261   -0.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1602   -1.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3321   -5.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2049   -3.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0139   -1.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9436    1.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7624    0.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1443   -5.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3927   -3.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4246   -4.8997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1391   -2.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8927   -4.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1412   -2.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0458   -0.9702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9309   -0.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0806   -4.4142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9533   -1.8914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8890    0.0418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8261   -1.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1064   -0.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4821   -0.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4373    0.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5837   -7.2274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5108   -1.4865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7942    0.4364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9362   -1.3437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6327    1.7959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2306    0.8721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6761   -6.3063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1124   -4.2191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2367   -4.7545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9512   -2.9577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1730   -3.4930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3906   -1.4059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7859    0.8867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5488   -3.7835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8003   -5.1901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4852   -2.5221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2336   -1.1154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7063   -0.0710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  2  0  0  0  0
 12 11  2  0  0  0  0
 18  1  1  0  0  0  0
 19  2  1  0  0  0  0
 20  9  1  0  0  0  0
 20 18  2  0  0  0  0
 21 13  2  0  0  0  0
 21 20  1  0  0  0  0
 22 13  1  0  0  0  0
 23 14  1  0  0  0  0
 24 16  1  0  0  0  0
 25 17  1  0  0  0  0
 26 10  1  0  0  0  0
 27 11  1  0  0  0  0
 28 15  1  0  0  0  0
 29 24  1  0  0  0  0
 30 25  1  0  0  0  0
 31 29  1  0  0  0  0
 32 30  1  0  0  0  0
 33 31  1  0  0  0  0
 34 32  1  0  0  0  0
 35 18  1  0  0  0  0
 35 22  2  0  0  0  0
 36 23  1  0  0  0  0
 37 33  1  0  0  0  0
 38 34  1  0  0  0  0
 39  3  1  0  0  0  0
 39  4  1  0  0  0  0
 39 12  1  0  0  0  0
 40  5  1  0  0  0  0
 40 14  1  0  0  0  0
 40 26  1  0  0  0  0
 41  6  1  0  0  0  0
 41 15  1  0  0  0  0
 41 36  1  0  0  0  0
 41 40  1  0  0  0  0
 42  7  1  0  0  0  0
 42 21  1  0  0  0  0
 42 26  1  0  0  0  0
 42 28  1  0  0  0  0
 43  8  1  0  0  0  0
 43 27  1  0  0  0  0
 43 36  1  0  0  0  0
 44 16  1  0  0  0  0
 45 19  2  0  0  0  0
 46 22  1  0  0  0  0
 47 23  1  0  0  0  0
 48 27  1  0  0  0  0
 49 28  2  0  0  0  0
 50 29  1  0  0  0  0
 51 30  1  0  0  0  0
 52 31  1  0  0  0  0
 53 32  1  0  0  0  0
 54 33  1  0  0  0  0
 55 34  1  0  0  0  0
 56 43  1  0  0  0  0
 57 17  1  0  0  0  0
 57 37  1  0  0  0  0
 58 24  1  0  0  0  0
 58 37  1  0  0  0  0
 59 25  1  0  0  0  0
 59 38  1  0  0  0  0
 60 35  1  0  0  0  0
 60 38  1  0  0  0  0
 61 19  1  0  0  0  0
 61 39  1  0  0  0  0
M  END

HMDB0036339
     RDKit          3D
25-Acetyl-6,7-didehydrofevicordin F 3-[glucosyl-(1->6)-glucoside]
123128  0  0  0  0  0  0  0  0999 V2000
  -13.4084   -0.2178    0.6210 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0987   -0.8458    0.3228 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7873   -1.2307   -0.8161 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2028   -0.9975    1.3753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9456   -1.5996    1.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1137   -1.6770    2.3463 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2139   -3.0288    0.6596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2810   -0.8894   -0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9083    0.3917    0.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2607    1.1778   -0.9718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0908    0.4133   -2.1467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9292    1.8234   -0.6751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8704    2.9363   -1.7099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1361    2.5234    0.5325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8280    0.8719   -0.6904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9679   -0.2093    0.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6004    0.2097    1.5062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5408   -0.5314    0.8180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7903    0.7528    0.6401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1508    1.6387    1.8386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3083    0.6607    0.6499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8138    0.1934    1.9383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5269   -0.1491    2.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3700   -0.0886    0.8681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1438    0.3057   -0.3727 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6964    0.6152   -1.3781 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0617    0.5400   -1.1998 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8591    0.8754   -2.2781 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6562    0.1422    0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9299    0.0985    0.1018 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2334    0.1469    0.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8861   -0.3372   -0.8689 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6280   -1.4457   -0.8683 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0983   -1.2349   -1.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7533   -0.4048   -0.3084 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0834   -0.2021   -0.5942 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8317   -0.4904    0.5133 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1532   -0.1491    0.4580 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9837   -1.1528   -0.3343 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9218   -2.4181    0.2262 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4333    1.2576    0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1716    1.2049   -1.1472 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1411    2.0341   -0.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6116    2.3153    1.1117 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2022    1.2685   -1.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6307    1.3808   -2.3481 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3311   -2.3465    0.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0783   -2.9549    0.0379 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2833   -1.6663    1.6029 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5807   -2.5108    2.4609 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7776   -0.2817    1.5461 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8611    0.5840    1.8786 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7404   -0.1624    1.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2899   -0.6393    2.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6075    0.0996   -0.4951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7176   -1.4557   -0.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2656    0.5510   -1.7088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7566    1.0594   -2.6429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7349    0.3303   -1.7338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4171    1.2080   -0.6444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9700    2.5827   -1.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2819    0.7990    1.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0064   -0.0630   -0.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9380   -0.8593    1.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9531   -0.6734    2.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1557   -2.1878    2.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6248   -2.3617    3.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3051   -3.1405   -0.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1744   -3.3402    1.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4467   -3.7287    1.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0676   -1.4038   -0.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1592    0.8696    1.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0259    2.0089   -1.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2928    0.9547   -2.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2725    3.8083   -1.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6624    2.5692   -2.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9062    3.3444   -1.7570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6489    3.3756    0.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0103    0.2922   -1.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4383   -1.1356    0.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5200   -0.4366    2.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5144   -0.8174    1.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2082   -1.3795    0.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6228    2.5776    1.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2224    1.9516    2.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7261    1.0806    2.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9902    1.7884    0.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4455    0.1121    2.8264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1599   -0.4704    2.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3085    0.9299   -2.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8536    0.8430   -2.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5093    1.2954    0.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2841   -2.0403   -1.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6384   -2.1999   -1.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1630   -0.7907   -2.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3215   -0.8026   -1.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5502   -0.2335    1.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0577   -0.8557   -0.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6621   -1.1686   -1.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061309042D          

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M  END
> <DATABASE_ID>
HMDB0036339

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)OC(C)(C)\C=C\C(O)C(C)(O)C1C(O)CC2(C)C3C=CC4=C(C)C(OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O)C(O)C5O)=C(O)C=C4C3(C)C(=O)CC12C

> <INCHI_IDENTIFIER>
InChI=1S/C43H62O18/c1-18-20-9-10-26-40(5)14-23(47)36(43(8,56)27(48)11-12-39(3,4)61-19(2)45)41(40,6)15-28(49)42(26,7)21(20)13-22(46)35(18)60-38-34(55)32(53)30(51)25(59-38)17-57-37-33(54)31(52)29(50)24(16-44)58-37/h9-13,23-27,29-34,36-38,44,46-48,50-56H,14-17H2,1-8H3/b12-11+

> <INCHI_KEY>
SQETUVZNOCBWJQ-VAWYXSNFSA-N

> <FORMULA>
C43H62O18

> <MOLECULAR_WEIGHT>
866.9416

> <EXACT_MASS>
866.39361518

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
89.23531942224383

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3E)-6-(4,13-dihydroxy-1,6,11,15-tetramethyl-17-oxo-5-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6,8-tetraen-14-yl)-5,6-dihydroxy-2-methylhept-3-en-2-yl acetate

> <ALOGPS_LOGP>
0.98

> <JCHEM_LOGP>
-0.9306140833333341

> <ALOGPS_LOGS>
-3.33

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.9007871098014

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.896928431705765

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4056967475488475

> <JCHEM_POLAR_SURFACE_AREA>
302.82000000000005

> <JCHEM_REFRACTIVITY>
213.79030000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.06e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3E)-6-(4,13-dihydroxy-1,6,11,15-tetramethyl-17-oxo-5-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6,8-tetraen-14-yl)-5,6-dihydroxy-2-methylhept-3-en-2-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036339
     RDKit          3D
25-Acetyl-6,7-didehydrofevicordin F 3-[glucosyl-(1->6)-glucoside]
123128  0  0  0  0  0  0  0  0999 V2000
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   10.5275    0.4541   -2.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0701   -3.1743    0.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1861   -3.8409   -0.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3418   -1.7059    1.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6293   -2.1048    3.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0706   -0.1026    2.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0623   -0.6988   -1.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1696    0.7551   -2.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2427    3.3361   -0.2587 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       4.288  -4.437   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      22.091  -1.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      18.670   1.604   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      18.249  -1.447   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.506  -3.399   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.070   0.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.374   0.179   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.099  -0.235   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.320  -3.895   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.836  -3.624   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      16.354   1.715   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.934   0.289   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.858  -0.092   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.091  -2.849   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.406   0.722   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.697 -12.314   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.242  -7.334   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.812  -2.988   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      20.565  -1.559   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.327  -2.717   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.851  -1.269   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.342  -0.363   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.366  -1.985   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.220 -10.865   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.249  -6.156   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.359  -2.175   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      14.828   1.926   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.890   0.451   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.736 -10.594   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.733  -6.427   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.259  -9.146   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.260  -5.250   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.266  -7.969   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.264  -3.802   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.819  -1.811   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      12.938  -0.506   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.750  -8.240   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.779  -3.531   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      18.459   0.078   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      10.875  -1.904   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      11.399  -0.456   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.367  -0.998   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      13.883   0.710   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       6.690 -13.491   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      19.620  -2.775   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       3.349   0.815   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      14.814  -2.508   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      14.248   3.352   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       7.897   1.628   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       8.729 -11.772   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       0.210  -7.876   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       9.775  -8.875   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -1.776  -5.521   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       7.790  -6.520   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -0.729  -2.624   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      12.667   1.655   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       4.758  -7.063   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0       5.227  -9.688   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0       2.772  -4.708   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       2.303  -2.082   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      19.985  -0.133   0.000  0.00  0.00           O+0
CONECT    1   18                                                            
CONECT    2   19                                                            
CONECT    3   39                                                            
CONECT    4   39                                                            
CONECT    5   40                                                            
CONECT    6   41                                                            
CONECT    7   42                                                            
CONECT    8   43                                                            
CONECT    9   10   20                                                       
CONECT   10    9   26                                                       
CONECT   11   12   27                                                       
CONECT   12   11   39                                                       
CONECT   13   21   22                                                       
CONECT   14   23   40                                                       
CONECT   15   28   41                                                       
CONECT   16   24   44                                                       
CONECT   17   25   57                                                       
CONECT   18    1   20   35                                                  
CONECT   19    2   45   61                                                  
CONECT   20    9   18   21                                                  
CONECT   21   13   20   42                                                  
CONECT   22   13   35   46                                                  
CONECT   23   14   36   47                                                  
CONECT   24   16   29   58                                                  
CONECT   25   17   30   59                                                  
CONECT   26   10   40   42                                                  
CONECT   27   11   43   48                                                  
CONECT   28   15   42   49                                                  
CONECT   29   24   31   50                                                  
CONECT   30   25   32   51                                                  
CONECT   31   29   33   52                                                  
CONECT   32   30   34   53                                                  
CONECT   33   31   37   54                                                  
CONECT   34   32   38   55                                                  
CONECT   35   18   22   60                                                  
CONECT   36   23   41   43                                                  
CONECT   37   33   57   58                                                  
CONECT   38   34   59   60                                                  
CONECT   39    3    4   12   61                                             
CONECT   40    5   14   26   41                                             
CONECT   41    6   15   36   40                                             
CONECT   42    7   21   26   28                                             
CONECT   43    8   27   36   56                                             
CONECT   44   16                                                            
CONECT   45   19                                                            
CONECT   46   22                                                            
CONECT   47   23                                                            
CONECT   48   27                                                            
CONECT   49   28                                                            
CONECT   50   29                                                            
CONECT   51   30                                                            
CONECT   52   31                                                            
CONECT   53   32                                                            
CONECT   54   33                                                            
CONECT   55   34                                                            
CONECT   56   43                                                            
CONECT   57   17   37                                                       
CONECT   58   24   37                                                       
CONECT   59   25   38                                                       
CONECT   60   35   38                                                       
CONECT   61   19   39                                                       
MASTER        0    0    0    0    0    0    0    0   61    0  132    0
END

COMPND    HMDB0036339
HETATM    1  C1  UNL     1     -13.408  -0.218   0.621  1.00  0.00           C  
HETATM    2  C2  UNL     1     -12.099  -0.846   0.323  1.00  0.00           C  
HETATM    3  O1  UNL     1     -11.787  -1.231  -0.816  1.00  0.00           O  
HETATM    4  O2  UNL     1     -11.203  -0.997   1.375  1.00  0.00           O  
HETATM    5  C3  UNL     1      -9.946  -1.600   1.087  1.00  0.00           C  
HETATM    6  C4  UNL     1      -9.114  -1.677   2.346  1.00  0.00           C  
HETATM    7  C5  UNL     1     -10.214  -3.029   0.660  1.00  0.00           C  
HETATM    8  C6  UNL     1      -9.281  -0.889  -0.024  1.00  0.00           C  
HETATM    9  C7  UNL     1      -8.908   0.392   0.041  1.00  0.00           C  
HETATM   10  C8  UNL     1      -8.261   1.178  -0.972  1.00  0.00           C  
HETATM   11  O3  UNL     1      -8.091   0.413  -2.147  1.00  0.00           O  
HETATM   12  C9  UNL     1      -6.929   1.823  -0.675  1.00  0.00           C  
HETATM   13  C10 UNL     1      -6.870   2.936  -1.710  1.00  0.00           C  
HETATM   14  O4  UNL     1      -7.136   2.523   0.533  1.00  0.00           O  
HETATM   15  C11 UNL     1      -5.828   0.872  -0.690  1.00  0.00           C  
HETATM   16  C12 UNL     1      -5.968  -0.209   0.353  1.00  0.00           C  
HETATM   17  O5  UNL     1      -6.600   0.210   1.506  1.00  0.00           O  
HETATM   18  C13 UNL     1      -4.541  -0.531   0.818  1.00  0.00           C  
HETATM   19  C14 UNL     1      -3.790   0.753   0.640  1.00  0.00           C  
HETATM   20  C15 UNL     1      -4.151   1.639   1.839  1.00  0.00           C  
HETATM   21  C16 UNL     1      -2.308   0.661   0.650  1.00  0.00           C  
HETATM   22  C17 UNL     1      -1.814   0.193   1.938  1.00  0.00           C  
HETATM   23  C18 UNL     1      -0.527  -0.149   2.025  1.00  0.00           C  
HETATM   24  C19 UNL     1       0.370  -0.089   0.868  1.00  0.00           C  
HETATM   25  C20 UNL     1      -0.144   0.306  -0.373  1.00  0.00           C  
HETATM   26  C21 UNL     1       0.696   0.615  -1.378  1.00  0.00           C  
HETATM   27  C22 UNL     1       2.062   0.540  -1.200  1.00  0.00           C  
HETATM   28  O6  UNL     1       2.859   0.875  -2.278  1.00  0.00           O  
HETATM   29  C23 UNL     1       2.656   0.142   0.019  1.00  0.00           C  
HETATM   30  O7  UNL     1       3.930   0.099   0.102  1.00  0.00           O  
HETATM   31  C24 UNL     1       5.233   0.147   0.211  1.00  0.00           C  
HETATM   32  O8  UNL     1       5.886  -0.337  -0.869  1.00  0.00           O  
HETATM   33  C25 UNL     1       6.628  -1.446  -0.868  1.00  0.00           C  
HETATM   34  C26 UNL     1       8.098  -1.235  -1.165  1.00  0.00           C  
HETATM   35  O9  UNL     1       8.753  -0.405  -0.308  1.00  0.00           O  
HETATM   36  C27 UNL     1      10.083  -0.202  -0.594  1.00  0.00           C  
HETATM   37  O10 UNL     1      10.832  -0.490   0.513  1.00  0.00           O  
HETATM   38  C28 UNL     1      12.153  -0.149   0.458  1.00  0.00           C  
HETATM   39  C29 UNL     1      12.984  -1.153  -0.334  1.00  0.00           C  
HETATM   40  O11 UNL     1      12.922  -2.418   0.226  1.00  0.00           O  
HETATM   41  C30 UNL     1      12.433   1.258   0.019  1.00  0.00           C  
HETATM   42  O12 UNL     1      13.172   1.205  -1.147  1.00  0.00           O  
HETATM   43  C31 UNL     1      11.141   2.034  -0.126  1.00  0.00           C  
HETATM   44  O13 UNL     1      10.612   2.315   1.112  1.00  0.00           O  
HETATM   45  C32 UNL     1      10.202   1.269  -1.014  1.00  0.00           C  
HETATM   46  O14 UNL     1      10.631   1.381  -2.348  1.00  0.00           O  
HETATM   47  C33 UNL     1       6.331  -2.346   0.261  1.00  0.00           C  
HETATM   48  O15 UNL     1       5.078  -2.955   0.038  1.00  0.00           O  
HETATM   49  C34 UNL     1       6.283  -1.666   1.603  1.00  0.00           C  
HETATM   50  O16 UNL     1       5.581  -2.511   2.461  1.00  0.00           O  
HETATM   51  C35 UNL     1       5.778  -0.282   1.546  1.00  0.00           C  
HETATM   52  O17 UNL     1       6.861   0.584   1.879  1.00  0.00           O  
HETATM   53  C36 UNL     1       1.740  -0.162   1.020  1.00  0.00           C  
HETATM   54  C37 UNL     1       2.290  -0.639   2.302  1.00  0.00           C  
HETATM   55  C38 UNL     1      -1.608   0.100  -0.495  1.00  0.00           C  
HETATM   56  C39 UNL     1      -1.718  -1.456  -0.526  1.00  0.00           C  
HETATM   57  C40 UNL     1      -2.266   0.551  -1.709  1.00  0.00           C  
HETATM   58  O18 UNL     1      -1.757   1.059  -2.643  1.00  0.00           O  
HETATM   59  C41 UNL     1      -3.735   0.330  -1.734  1.00  0.00           C  
HETATM   60  C42 UNL     1      -4.417   1.208  -0.644  1.00  0.00           C  
HETATM   61  C43 UNL     1      -3.970   2.583  -1.023  1.00  0.00           C  
HETATM   62  H1  UNL     1     -13.282   0.799   1.075  1.00  0.00           H  
HETATM   63  H2  UNL     1     -14.006  -0.063  -0.316  1.00  0.00           H  
HETATM   64  H3  UNL     1     -13.938  -0.859   1.335  1.00  0.00           H  
HETATM   65  H4  UNL     1      -8.953  -0.673   2.758  1.00  0.00           H  
HETATM   66  H5  UNL     1      -8.156  -2.188   2.065  1.00  0.00           H  
HETATM   67  H6  UNL     1      -9.625  -2.362   3.045  1.00  0.00           H  
HETATM   68  H7  UNL     1     -10.305  -3.140  -0.439  1.00  0.00           H  
HETATM   69  H8  UNL     1     -11.174  -3.340   1.106  1.00  0.00           H  
HETATM   70  H9  UNL     1      -9.447  -3.729   1.082  1.00  0.00           H  
HETATM   71  H10 UNL     1      -9.068  -1.404  -0.963  1.00  0.00           H  
HETATM   72  H11 UNL     1      -9.159   0.870   1.006  1.00  0.00           H  
HETATM   73  H12 UNL     1      -9.026   2.009  -1.231  1.00  0.00           H  
HETATM   74  H13 UNL     1      -8.293   0.955  -2.953  1.00  0.00           H  
HETATM   75  H14 UNL     1      -6.273   3.808  -1.399  1.00  0.00           H  
HETATM   76  H15 UNL     1      -6.662   2.569  -2.728  1.00  0.00           H  
HETATM   77  H16 UNL     1      -7.906   3.344  -1.757  1.00  0.00           H  
HETATM   78  H17 UNL     1      -6.649   3.376   0.542  1.00  0.00           H  
HETATM   79  H18 UNL     1      -6.010   0.292  -1.679  1.00  0.00           H  
HETATM   80  H19 UNL     1      -6.438  -1.136   0.008  1.00  0.00           H  
HETATM   81  H20 UNL     1      -6.520  -0.437   2.249  1.00  0.00           H  
HETATM   82  H21 UNL     1      -4.514  -0.817   1.888  1.00  0.00           H  
HETATM   83  H22 UNL     1      -4.208  -1.379   0.236  1.00  0.00           H  
HETATM   84  H23 UNL     1      -4.623   2.578   1.569  1.00  0.00           H  
HETATM   85  H24 UNL     1      -3.222   1.952   2.409  1.00  0.00           H  
HETATM   86  H25 UNL     1      -4.726   1.081   2.609  1.00  0.00           H  
HETATM   87  H26 UNL     1      -1.990   1.788   0.652  1.00  0.00           H  
HETATM   88  H27 UNL     1      -2.446   0.112   2.826  1.00  0.00           H  
HETATM   89  H28 UNL     1      -0.160  -0.470   2.978  1.00  0.00           H  
HETATM   90  H29 UNL     1       0.309   0.930  -2.346  1.00  0.00           H  
HETATM   91  H30 UNL     1       3.854   0.843  -2.193  1.00  0.00           H  
HETATM   92  H31 UNL     1       5.509   1.295   0.178  1.00  0.00           H  
HETATM   93  H32 UNL     1       6.284  -2.040  -1.804  1.00  0.00           H  
HETATM   94  H33 UNL     1       8.638  -2.200  -1.207  1.00  0.00           H  
HETATM   95  H34 UNL     1       8.163  -0.791  -2.203  1.00  0.00           H  
HETATM   96  H35 UNL     1      10.321  -0.803  -1.498  1.00  0.00           H  
HETATM   97  H36 UNL     1      12.550  -0.234   1.515  1.00  0.00           H  
HETATM   98  H37 UNL     1      14.058  -0.856  -0.337  1.00  0.00           H  
HETATM   99  H38 UNL     1      12.662  -1.169  -1.394  1.00  0.00           H  
HETATM  100  H39 UNL     1      12.164  -2.423   0.866  1.00  0.00           H  
HETATM  101  H40 UNL     1      13.048   1.836   0.771  1.00  0.00           H  
HETATM  102  H41 UNL     1      12.888   1.845  -1.838  1.00  0.00           H  
HETATM  103  H42 UNL     1      11.380   2.992  -0.625  1.00  0.00           H  
HETATM  104  H43 UNL     1       9.654   2.567   1.069  1.00  0.00           H  
HETATM  105  H44 UNL     1       9.227   1.793  -0.985  1.00  0.00           H  
HETATM  106  H45 UNL     1      10.527   0.454  -2.736  1.00  0.00           H  
HETATM  107  H46 UNL     1       7.070  -3.174   0.257  1.00  0.00           H  
HETATM  108  H47 UNL     1       5.186  -3.841  -0.396  1.00  0.00           H  
HETATM  109  H48 UNL     1       7.342  -1.706   1.998  1.00  0.00           H  
HETATM  110  H49 UNL     1       5.629  -2.105   3.380  1.00  0.00           H  
HETATM  111  H50 UNL     1       5.071  -0.103   2.363  1.00  0.00           H  
HETATM  112  H51 UNL     1       6.685   1.499   1.609  1.00  0.00           H  
HETATM  113  H52 UNL     1       2.545   0.220   2.923  1.00  0.00           H  
HETATM  114  H53 UNL     1       1.553  -1.256   2.849  1.00  0.00           H  
HETATM  115  H54 UNL     1       3.142  -1.353   2.137  1.00  0.00           H  
HETATM  116  H55 UNL     1      -0.742  -1.880  -0.850  1.00  0.00           H  
HETATM  117  H56 UNL     1      -1.896  -1.854   0.471  1.00  0.00           H  
HETATM  118  H57 UNL     1      -2.424  -1.765  -1.312  1.00  0.00           H  
HETATM  119  H58 UNL     1      -4.062  -0.699  -1.669  1.00  0.00           H  
HETATM  120  H59 UNL     1      -4.170   0.755  -2.685  1.00  0.00           H  
HETATM  121  H60 UNL     1      -4.201   2.860  -2.062  1.00  0.00           H  
HETATM  122  H61 UNL     1      -2.834   2.615  -0.996  1.00  0.00           H  
HETATM  123  H62 UNL     1      -4.243   3.336  -0.259  1.00  0.00           H  
CONECT    1    2   62   63   64
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6    7    8
CONECT    6   65   66   67
CONECT    7   68   69   70
CONECT    8    9    9   71
CONECT    9   10   72
CONECT   10   11   12   73
CONECT   11   74
CONECT   12   13   14   15
CONECT   13   75   76   77
CONECT   14   78
CONECT   15   16   60   79
CONECT   16   17   18   80
CONECT   17   81
CONECT   18   19   82   83
CONECT   19   20   21   60
CONECT   20   84   85   86
CONECT   21   22   55   87
CONECT   22   23   23   88
CONECT   23   24   89
CONECT   24   25   25   53
CONECT   25   26   55
CONECT   26   27   27   90
CONECT   27   28   29
CONECT   28   91
CONECT   29   30   53   53
CONECT   30   31
CONECT   31   32   51   92
CONECT   32   33
CONECT   33   34   47   93
CONECT   34   35   94   95
CONECT   35   36
CONECT   36   37   45   96
CONECT   37   38
CONECT   38   39   41   97
CONECT   39   40   98   99
CONECT   40  100
CONECT   41   42   43  101
CONECT   42  102
CONECT   43   44   45  103
CONECT   44  104
CONECT   45   46  105
CONECT   46  106
CONECT   47   48   49  107
CONECT   48  108
CONECT   49   50   51  109
CONECT   50  110
CONECT   51   52  111
CONECT   52  112
CONECT   53   54
CONECT   54  113  114  115
CONECT   55   56   57
CONECT   56  116  117  118
CONECT   57   58   58   59
CONECT   59   60  119  120
CONECT   60   61
CONECT   61  121  122  123
END

HMDB0036339
     RDKit          3D
25-Acetyl-6,7-didehydrofevicordin F 3-[glucosyl-(1->6)-glucoside]
123128  0  0  0  0  0  0  0  0999 V2000
  -13.4084   -0.2178    0.6210 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0987   -0.8458    0.3228 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7873   -1.2307   -0.8161 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2028   -0.9975    1.3753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9456   -1.5996    1.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1137   -1.6770    2.3463 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2139   -3.0288    0.6596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2810   -0.8894   -0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9083    0.3917    0.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2607    1.1778   -0.9718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0908    0.4133   -2.1467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9292    1.8234   -0.6751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8704    2.9363   -1.7099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1361    2.5234    0.5325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8280    0.8719   -0.6904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9679   -0.2093    0.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6004    0.2097    1.5062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5408   -0.5314    0.8180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7903    0.7528    0.6401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1508    1.6387    1.8386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3083    0.6607    0.6499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8138    0.1934    1.9383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5269   -0.1491    2.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3700   -0.0886    0.8681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1438    0.3057   -0.3727 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6964    0.6152   -1.3781 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0617    0.5400   -1.1998 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8591    0.8754   -2.2781 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6562    0.1422    0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9299    0.0985    0.1018 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2334    0.1469    0.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8861   -0.3372   -0.8689 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6280   -1.4457   -0.8683 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0983   -1.2349   -1.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7533   -0.4048   -0.3084 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0834   -0.2021   -0.5942 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8317   -0.4904    0.5133 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1532   -0.1491    0.4580 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9837   -1.1528   -0.3343 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9218   -2.4181    0.2262 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4333    1.2576    0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1716    1.2049   -1.1472 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1411    2.0341   -0.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6116    2.3153    1.1117 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2022    1.2685   -1.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6307    1.3808   -2.3481 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3311   -2.3465    0.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0783   -2.9549    0.0379 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2833   -1.6663    1.6029 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5807   -2.5108    2.4609 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7776   -0.2817    1.5461 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8611    0.5840    1.8786 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7404   -0.1624    1.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2899   -0.6393    2.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6075    0.0996   -0.4951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7176   -1.4557   -0.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2656    0.5510   -1.7088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7566    1.0594   -2.6429 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4171    1.2080   -0.6444 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0706   -0.1026    2.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6849    1.4992    1.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1420   -1.3532    2.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2427    3.3361   -0.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₄₃H₆₂O₁₈

Average Molecular Weight

866.9416

Monoisotopic Molecular Weight

866.39361518

IUPAC Name

(3E)-6-(4,13-dihydroxy-1,6,11,15-tetramethyl-17-oxo-5-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6,8-tetraen-14-yl)-5,6-dihydroxy-2-methylhept-3-en-2-yl acetate

Traditional Name

CAS Registry Number

178062-91-4

SMILES

CC(=O)OC(C)(C)\C=C\C(O)C(C)(O)C1C(O)CC2(C)C3C=CC4=C(C)C(OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O)C(O)C5O)=C(O)C=C4C3(C)C(=O)CC12C

InChI Identifier

InChI=1S/C43H62O18/c1-18-20-9-10-26-40(5)14-23(47)36(43(8,56)27(48)11-12-39(3,4)61-19(2)45)41(40,6)15-28(49)42(26,7)21(20)13-22(46)35(18)60-38-34(55)32(53)30(51)25(59-38)17-57-37-33(54)31(52)29(50)24(16-44)58-37/h9-13,23-27,29-34,36-38,44,46-48,50-56H,14-17H2,1-8H3/b12-11+

InChI Key

SQETUVZNOCBWJQ-VAWYXSNFSA-N

Chemical Taxonomy

Classification

Not classified

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0036339)

Biofluid or Excreta

Urine (HMDB: HMDB0036339)

Tissue substructure

Hepatic tissue (HMDB: HMDB0036339)

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036339)

Source

Endogenous

Endogenous (HMDB: HMDB0036339)

Plant

Plant (HMDB: HMDB0036339)

Animal

Animal (HMDB: HMDB0036339)

Exogenous

Food

Food (HMDB: HMDB0036339)

Fruit

Fruits (FooDB: FOOD00871)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0036339)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0036339)

Cellular process

Cell signaling (HMDB: HMDB0036339)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0036339)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0036339)

Nutrient

Nutrient (HMDB: HMDB0036339)

Molecular messenger

Signaling molecule (HMDB: HMDB0036339)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036339)

Emulsifier (HMDB: HMDB0036339)

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	0.41 g/L	ALOGPS
logP	0.98	ALOGPS
logP	-0.93	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	9.9	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	302.82 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	213.79 m³·mol⁻¹	ChemAxon
Polarizability	89.24 Å³	ChemAxon
Number of Rings	6	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-2H]-	304.962	30932474
DeepCCS	[M+Na]+	279.427	30932474
AllCCS	[M+H]+	279.2	32859911
AllCCS	[M+H-H2O]+	279.3	32859911
AllCCS	[M+NH4]+	279.1	32859911
AllCCS	[M+Na]+	279.1	32859911
AllCCS	[M-H]-	268.4	32859911
AllCCS	[M+Na-2H]-	274.5	32859911
AllCCS	[M+HCOO]-	281.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
25-Acetyl-6,7-didehydrofevicordin F 3-[glucosyl-(1->6)-glucoside]	CC(=O)OC(C)(C)\C=C\C(O)C(C)(O)C1C(O)CC2(C)C3C=CC4=C(C)C(OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O)C(O)C5O)=C(O)C=C4C3(C)C(=O)CC12C	4975.6	Standard polar	33892256
25-Acetyl-6,7-didehydrofevicordin F 3-[glucosyl-(1->6)-glucoside]	CC(=O)OC(C)(C)\C=C\C(O)C(C)(O)C1C(O)CC2(C)C3C=CC4=C(C)C(OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O)C(O)C5O)=C(O)C=C4C3(C)C(=O)CC12C	5482.2	Standard non polar	33892256
25-Acetyl-6,7-didehydrofevicordin F 3-[glucosyl-(1->6)-glucoside]	CC(=O)OC(C)(C)\C=C\C(O)C(C)(O)C1C(O)CC2(C)C3C=CC4=C(C)C(OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O)C(O)C5O)=C(O)C=C4C3(C)C(=O)CC12C	6276.6	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 25-Acetyl-6,7-didehydrofevicordin F 3-[glucosyl-(1->6)-glucoside] 10V, Positive-QTOF	splash10-002b-0001051190-3800a22e605e6f135daf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 25-Acetyl-6,7-didehydrofevicordin F 3-[glucosyl-(1->6)-glucoside] 20V, Positive-QTOF	splash10-0036-0202692130-993d058efdb8f1f119cd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 25-Acetyl-6,7-didehydrofevicordin F 3-[glucosyl-(1->6)-glucoside] 40V, Positive-QTOF	splash10-005m-2418590020-b40911ce146bc3035016	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 25-Acetyl-6,7-didehydrofevicordin F 3-[glucosyl-(1->6)-glucoside] 10V, Negative-QTOF	splash10-0avm-4511031190-f42542be8192a163ee13	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 25-Acetyl-6,7-didehydrofevicordin F 3-[glucosyl-(1->6)-glucoside] 20V, Negative-QTOF	splash10-052e-6912043020-f11c43b43890213436bd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 25-Acetyl-6,7-didehydrofevicordin F 3-[glucosyl-(1->6)-glucoside] 40V, Negative-QTOF	splash10-052f-9212350000-cf634d29cbf0e86db494	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 25-Acetyl-6,7-didehydrofevicordin F 3-[glucosyl-(1->6)-glucoside] 10V, Positive-QTOF	splash10-052r-1000203790-c8b64fa48e9cc6f256db	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 25-Acetyl-6,7-didehydrofevicordin F 3-[glucosyl-(1->6)-glucoside] 20V, Positive-QTOF	splash10-05mx-9402302260-353607a2d6cc2e0d20d3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 25-Acetyl-6,7-didehydrofevicordin F 3-[glucosyl-(1->6)-glucoside] 40V, Positive-QTOF	splash10-014j-4903100000-2046a9ed8ec4441269ee	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 25-Acetyl-6,7-didehydrofevicordin F 3-[glucosyl-(1->6)-glucoside] 10V, Negative-QTOF	splash10-0a4i-0000200290-6cc00cf5c79f8a6aae25	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 25-Acetyl-6,7-didehydrofevicordin F 3-[glucosyl-(1->6)-glucoside] 20V, Negative-QTOF	splash10-0a4i-9000000020-68324afac6b232a1c448	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 25-Acetyl-6,7-didehydrofevicordin F 3-[glucosyl-(1->6)-glucoside] 40V, Negative-QTOF	splash10-0a4i-8000911330-16ed53e102a715fed5d6	2021-09-23	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

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 25-Acetyl-6,7-didehydrofevicordin F 3-[glucosyl-(1->6)-glucoside] (HMDB0036339)

MOL for HMDB0036339 (25-Acetyl-6,7-didehydrofevicordin F 3-[glucosyl-(1->6)-glucoside])

3D MOL for HMDB0036339 (25-Acetyl-6,7-didehydrofevicordin F 3-[glucosyl-(1->6)-glucoside])

3D SDF for HMDB0036339 (25-Acetyl-6,7-didehydrofevicordin F 3-[glucosyl-(1->6)-glucoside])

3D-SDF for HMDB0036339 (25-Acetyl-6,7-didehydrofevicordin F 3-[glucosyl-(1->6)-glucoside])

PDB for HMDB0036339 (25-Acetyl-6,7-didehydrofevicordin F 3-[glucosyl-(1->6)-glucoside])

3D PDB for HMDB0036339 (25-Acetyl-6,7-didehydrofevicordin F 3-[glucosyl-(1->6)-glucoside])

SMILES for HMDB0036339 (25-Acetyl-6,7-didehydrofevicordin F 3-[glucosyl-(1->6)-glucoside])

INCHI for HMDB0036339 (25-Acetyl-6,7-didehydrofevicordin F 3-[glucosyl-(1->6)-glucoside])

Structure for HMDB0036339 (25-Acetyl-6,7-didehydrofevicordin F 3-[glucosyl-(1->6)-glucoside])

3D Structure for HMDB0036339 (25-Acetyl-6,7-didehydrofevicordin F 3-[glucosyl-(1->6)-glucoside])

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra