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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 09:29:35 UTC

Update Date

2021-09-26 23:04:07 UTC

HMDB ID

HMDB0251854

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Epimedin B

Description

3-({4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-en-1-yl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one 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. Based on a literature review very few articles have been published on 3-({4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-en-1-yl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one. This compound has been identified in human blood as reported by (PMID: 31557052 ). Epimedin b is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Epimedin B is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

  Mrv1533004231521372D          

 57 62  0  0  0  0            999 V2000
   -2.8579   -2.4750    0.0000 C   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
   -1.4289   -2.4750    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
   -0.7145   -1.2375    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
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   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
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   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    2.0625    0.0000 O   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
   -3.5724    2.0625    0.0000 C   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
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 O   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
   -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 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   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
    3.5724   -1.2375    0.0000 C   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
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   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
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 O   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
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    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
    2.8579   -4.1250    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
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 12 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 22 29  1  0  0  0  0
 29 30  1  0  0  0  0
 10 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 41 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 39 48  1  0  0  0  0
 48 49  1  0  0  0  0
 37 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 50 56  2  0  0  0  0
 33 56  1  0  0  0  0
 56 57  1  0  0  0  0
  9 57  1  0  0  0  0
M  END

HMDB0251854
     RDKit          3D
Epimedin B
105110  0  0  0  0  0  0  0  0999 V2000
    1.6993   -8.0746   -0.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2479   -7.0538    0.6292 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8410   -5.7280    0.5298 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8793   -5.3810   -0.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4804   -4.0675   -0.4543 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0514   -3.1132    0.3449 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5234   -1.7506    0.2815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7386   -1.5777   -0.1267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3391   -0.4263   -0.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6715   -0.3637   -0.6562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3039   -1.6385   -1.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6019   -2.4264    0.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8030   -2.8535    0.5218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9578   -3.6457    1.7864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9547   -2.5471   -0.3476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3785    0.8083   -0.7701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6920    0.8341   -1.1848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6324    1.8314   -1.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5163    2.7717   -2.1640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1943    3.9543   -1.8929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3637    4.8479   -1.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1509    5.2139   -1.6034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5471    3.7139   -1.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6379    4.0059    0.0668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0113    2.2917   -1.5432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4782    2.1718   -2.8604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0184    1.2707   -1.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2607    0.7468    0.1597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7008    1.9517   -0.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3561    1.9431   -0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7744    3.1240    0.2972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6881    0.7498    0.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6306    0.6190    0.5164 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2768    1.6468    0.8159 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2394   -0.6426    0.6127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5387   -0.6272    1.0440 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6786   -0.7067    0.3267 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5550   -0.4381   -1.0729 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7719   -0.7740   -1.6868 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4091   -1.8173   -2.7791 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8167   -1.4064   -0.8573 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7019   -2.8027   -0.8341 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0519   -0.8216    0.5128 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7892   -1.8290    1.4939 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8757    0.1540    0.7257 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8118    0.7366    1.9051 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6604    1.9934    2.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3723    2.3973    0.6611 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2052    3.7374    0.7289 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3994    4.5531    1.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2091    4.7241   -0.0165 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2743    3.8784    2.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5351    4.4802    2.1332 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3564    2.4002    1.9658 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5784    2.1187    0.6891 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0186   -3.4721    1.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4610   -4.7934    1.3746 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1464   -8.0511   -1.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9507   -9.0542    0.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6027   -7.9468   -0.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4033   -6.1394   -1.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2815   -3.7696   -1.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5435   -2.2256   -1.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1676   -1.5029   -1.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7733   -2.6802    0.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0046   -4.7153    1.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1328   -3.4267    2.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9021   -3.3471    2.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9809   -1.5174   -0.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9044   -2.7080    0.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9626   -3.2169   -1.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4760    2.3972   -0.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3203    4.4756   -2.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1199    4.3498   -0.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8980    5.8226   -0.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1070    4.8411   -2.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2804    4.3817   -1.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1072    4.7321    0.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9327    2.1172   -0.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3520    2.6848   -2.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1168    0.4212   -1.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4215    0.7354    0.6774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2055    2.9210   -0.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1017    3.3388    0.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0115   -1.7920    0.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1715    0.0846   -2.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1133   -2.7888   -2.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6175   -1.4174   -3.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3166   -1.9999   -3.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7978   -1.2329   -1.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9984   -3.1007    0.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0241   -0.4273    0.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2641   -1.5433    2.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8979    0.9253   -0.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5483    2.9217    2.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8634    4.0873   -0.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3651    3.9666    1.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

  Mrv1533004231521372D          

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M  END
> <DATABASE_ID>
HMDB0251854

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=C(C=C1)C1=C(OC2OC(C)C(O)C(O)C2OC2OCC(O)C(O)C2O)C(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3O)C(CC=C(C)C)=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C38H48O19/c1-14(2)5-10-18-21(53-37-31(49)28(46)26(44)22(12-39)54-37)11-19(40)23-27(45)34(32(55-33(18)23)16-6-8-17(50-4)9-7-16)56-38-35(29(47)24(42)15(3)52-38)57-36-30(48)25(43)20(41)13-51-36/h5-9,11,15,20,22,24-26,28-31,35-44,46-49H,10,12-13H2,1-4H3

> <INCHI_KEY>
OCZZCFAOOWZSRX-UHFFFAOYSA-N

> <FORMULA>
C38H48O19

> <MOLECULAR_WEIGHT>
808.783

> <EXACT_MASS>
808.278979326

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
105

> <JCHEM_AVERAGE_POLARIZABILITY>
80.51992023149126

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-({4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-en-1-yl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one

> <ALOGPS_LOGP>
0.36

> <JCHEM_LOGP>
-0.32846774933333367

> <ALOGPS_LOGS>
-2.76

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.876898973114397

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.068545156018208

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6124972631115666

> <JCHEM_POLAR_SURFACE_AREA>
293.21

> <JCHEM_REFRACTIVITY>
193.07120000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.39e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-({4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-en-1-yl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251854
     RDKit          3D
Epimedin B
105110  0  0  0  0  0  0  0  0999 V2000
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    2.4610   -4.7934    1.3746 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1464   -8.0511   -1.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9507   -9.0542    0.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6027   -7.9468   -0.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4033   -6.1394   -1.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2815   -3.7696   -1.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5435   -2.2256   -1.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1676   -1.5029   -1.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7733   -2.6802    0.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0046   -4.7153    1.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1328   -3.4267    2.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9021   -3.3471    2.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9809   -1.5174   -0.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9044   -2.7080    0.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9626   -3.2169   -1.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4760    2.3972   -0.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3203    4.4756   -2.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1199    4.3498   -0.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8980    5.8226   -0.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1070    4.8411   -2.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2804    4.3817   -1.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1072    4.7321    0.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9327    2.1172   -0.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3520    2.6848   -2.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1168    0.4212   -1.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4215    0.7354    0.6774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2055    2.9210   -0.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1017    3.3388    0.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0115   -1.7920    0.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1715    0.0846   -2.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1133   -2.7888   -2.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6175   -1.4174   -3.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3166   -1.9999   -3.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7978   -1.2329   -1.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9984   -3.1007    0.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0241   -0.4273    0.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2641   -1.5433    2.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8979    0.9253   -0.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5483    2.9217    2.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8634    4.0873   -0.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3651    3.9666    1.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1144    5.5634    1.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7640    4.2472   -0.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8685    4.0983    3.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2059    4.0049    2.6952 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7192    1.7874    2.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2310    2.6673    0.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4992   -2.7642    1.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2249   -5.0959    2.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
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  9 10  2  0
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 57105  1  0
M  END

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.000   6.160   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -4.001   3.850   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -8.002   4.620   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -8.002   1.540   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -5.335   0.000   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+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   0.000   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      10.669  -0.000   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      13.337  -0.000   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      10.669  -4.620   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3                                                       
CONECT    9    6   10   57                                                  
CONECT   10    9   11   31                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   20                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   12   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   29                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   22   30                                                  
CONECT   30   29                                                            
CONECT   31   10   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   56                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38   50                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   48                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   44                                                  
CONECT   42   41   43                                                       
CONECT   43   42                                                            
CONECT   44   41   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   39   49                                                  
CONECT   49   48                                                            
CONECT   50   37   51   56                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53                                                            
CONECT   56   50   33   57                                                  
CONECT   57   56    9                                                       
MASTER        0    0    0    0    0    0    0    0   57    0  124    0
END

COMPND    HMDB0251854
HETATM    1  C1  UNL     1       1.699  -8.075  -0.179  1.00  0.00           C  
HETATM    2  O1  UNL     1       2.248  -7.054   0.629  1.00  0.00           O  
HETATM    3  C2  UNL     1       1.841  -5.728   0.530  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.879  -5.381  -0.362  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.480  -4.068  -0.454  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.051  -3.113   0.345  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.523  -1.751   0.281  1.00  0.00           C  
HETATM    8  O2  UNL     1      -0.739  -1.578  -0.127  1.00  0.00           O  
HETATM    9  C7  UNL     1      -1.339  -0.426  -0.228  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.671  -0.364  -0.656  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.304  -1.639  -1.013  1.00  0.00           C  
HETATM   12  C10 UNL     1      -3.602  -2.426   0.198  1.00  0.00           C  
HETATM   13  C11 UNL     1      -4.803  -2.853   0.522  1.00  0.00           C  
HETATM   14  C12 UNL     1      -4.958  -3.646   1.786  1.00  0.00           C  
HETATM   15  C13 UNL     1      -5.955  -2.547  -0.348  1.00  0.00           C  
HETATM   16  C14 UNL     1      -3.378   0.808  -0.770  1.00  0.00           C  
HETATM   17  O3  UNL     1      -4.692   0.834  -1.185  1.00  0.00           O  
HETATM   18  C15 UNL     1      -5.632   1.831  -1.139  1.00  0.00           C  
HETATM   19  O4  UNL     1      -5.516   2.772  -2.164  1.00  0.00           O  
HETATM   20  C16 UNL     1      -6.194   3.954  -1.893  1.00  0.00           C  
HETATM   21  C17 UNL     1      -5.364   4.848  -1.023  1.00  0.00           C  
HETATM   22  O5  UNL     1      -4.151   5.214  -1.603  1.00  0.00           O  
HETATM   23  C18 UNL     1      -7.547   3.714  -1.278  1.00  0.00           C  
HETATM   24  O6  UNL     1      -7.638   4.006   0.067  1.00  0.00           O  
HETATM   25  C19 UNL     1      -8.011   2.292  -1.543  1.00  0.00           C  
HETATM   26  O7  UNL     1      -8.478   2.172  -2.860  1.00  0.00           O  
HETATM   27  C20 UNL     1      -7.018   1.271  -1.133  1.00  0.00           C  
HETATM   28  O8  UNL     1      -7.261   0.747   0.160  1.00  0.00           O  
HETATM   29  C21 UNL     1      -2.701   1.952  -0.439  1.00  0.00           C  
HETATM   30  C22 UNL     1      -1.356   1.943  -0.007  1.00  0.00           C  
HETATM   31  O9  UNL     1      -0.774   3.124   0.297  1.00  0.00           O  
HETATM   32  C23 UNL     1      -0.688   0.750   0.091  1.00  0.00           C  
HETATM   33  C24 UNL     1       0.631   0.619   0.516  1.00  0.00           C  
HETATM   34  O10 UNL     1       1.277   1.647   0.816  1.00  0.00           O  
HETATM   35  C25 UNL     1       1.239  -0.643   0.613  1.00  0.00           C  
HETATM   36  O11 UNL     1       2.539  -0.627   1.044  1.00  0.00           O  
HETATM   37  C26 UNL     1       3.679  -0.707   0.327  1.00  0.00           C  
HETATM   38  O12 UNL     1       3.555  -0.438  -1.073  1.00  0.00           O  
HETATM   39  C27 UNL     1       4.772  -0.774  -1.687  1.00  0.00           C  
HETATM   40  C28 UNL     1       4.409  -1.817  -2.779  1.00  0.00           C  
HETATM   41  C29 UNL     1       5.817  -1.406  -0.857  1.00  0.00           C  
HETATM   42  O13 UNL     1       5.702  -2.803  -0.834  1.00  0.00           O  
HETATM   43  C30 UNL     1       6.052  -0.822   0.513  1.00  0.00           C  
HETATM   44  O14 UNL     1       5.789  -1.829   1.494  1.00  0.00           O  
HETATM   45  C31 UNL     1       4.876   0.154   0.726  1.00  0.00           C  
HETATM   46  O15 UNL     1       4.812   0.737   1.905  1.00  0.00           O  
HETATM   47  C32 UNL     1       4.660   1.993   2.229  1.00  0.00           C  
HETATM   48  O16 UNL     1       4.372   2.397   0.661  1.00  0.00           O  
HETATM   49  C33 UNL     1       4.205   3.737   0.729  1.00  0.00           C  
HETATM   50  C34 UNL     1       5.399   4.553   1.139  1.00  0.00           C  
HETATM   51  O17 UNL     1       6.209   4.724  -0.017  1.00  0.00           O  
HETATM   52  C35 UNL     1       6.274   3.878   2.171  1.00  0.00           C  
HETATM   53  O18 UNL     1       7.535   4.480   2.133  1.00  0.00           O  
HETATM   54  C36 UNL     1       6.356   2.400   1.966  1.00  0.00           C  
HETATM   55  O19 UNL     1       6.578   2.119   0.689  1.00  0.00           O  
HETATM   56  C37 UNL     1       2.019  -3.472   1.236  1.00  0.00           C  
HETATM   57  C38 UNL     1       2.461  -4.793   1.375  1.00  0.00           C  
HETATM   58  H1  UNL     1       2.146  -8.051  -1.215  1.00  0.00           H  
HETATM   59  H2  UNL     1       1.951  -9.054   0.303  1.00  0.00           H  
HETATM   60  H3  UNL     1       0.603  -7.947  -0.195  1.00  0.00           H  
HETATM   61  H4  UNL     1       0.403  -6.139  -1.024  1.00  0.00           H  
HETATM   62  H5  UNL     1      -0.282  -3.770  -1.153  1.00  0.00           H  
HETATM   63  H6  UNL     1      -2.543  -2.226  -1.612  1.00  0.00           H  
HETATM   64  H7  UNL     1      -4.168  -1.503  -1.670  1.00  0.00           H  
HETATM   65  H8  UNL     1      -2.773  -2.680   0.888  1.00  0.00           H  
HETATM   66  H9  UNL     1      -5.005  -4.715   1.585  1.00  0.00           H  
HETATM   67  H10 UNL     1      -4.133  -3.427   2.511  1.00  0.00           H  
HETATM   68  H11 UNL     1      -5.902  -3.347   2.260  1.00  0.00           H  
HETATM   69  H12 UNL     1      -5.981  -1.517  -0.739  1.00  0.00           H  
HETATM   70  H13 UNL     1      -6.904  -2.708   0.244  1.00  0.00           H  
HETATM   71  H14 UNL     1      -5.963  -3.217  -1.243  1.00  0.00           H  
HETATM   72  H15 UNL     1      -5.476   2.397  -0.162  1.00  0.00           H  
HETATM   73  H16 UNL     1      -6.320   4.476  -2.886  1.00  0.00           H  
HETATM   74  H17 UNL     1      -5.120   4.350  -0.053  1.00  0.00           H  
HETATM   75  H18 UNL     1      -5.898   5.823  -0.827  1.00  0.00           H  
HETATM   76  H19 UNL     1      -4.107   4.841  -2.525  1.00  0.00           H  
HETATM   77  H20 UNL     1      -8.280   4.382  -1.812  1.00  0.00           H  
HETATM   78  H21 UNL     1      -7.107   4.732   0.399  1.00  0.00           H  
HETATM   79  H22 UNL     1      -8.933   2.117  -0.895  1.00  0.00           H  
HETATM   80  H23 UNL     1      -9.352   2.685  -2.852  1.00  0.00           H  
HETATM   81  H24 UNL     1      -7.117   0.421  -1.859  1.00  0.00           H  
HETATM   82  H25 UNL     1      -6.421   0.735   0.677  1.00  0.00           H  
HETATM   83  H26 UNL     1      -3.205   2.921  -0.503  1.00  0.00           H  
HETATM   84  H27 UNL     1       0.102   3.339   0.605  1.00  0.00           H  
HETATM   85  H28 UNL     1       4.012  -1.792   0.326  1.00  0.00           H  
HETATM   86  H29 UNL     1       5.171   0.085  -2.223  1.00  0.00           H  
HETATM   87  H30 UNL     1       4.113  -2.789  -2.287  1.00  0.00           H  
HETATM   88  H31 UNL     1       3.618  -1.417  -3.425  1.00  0.00           H  
HETATM   89  H32 UNL     1       5.317  -2.000  -3.386  1.00  0.00           H  
HETATM   90  H33 UNL     1       6.798  -1.233  -1.413  1.00  0.00           H  
HETATM   91  H34 UNL     1       5.998  -3.101   0.068  1.00  0.00           H  
HETATM   92  H35 UNL     1       7.024  -0.427   0.708  1.00  0.00           H  
HETATM   93  H36 UNL     1       6.264  -1.543   2.332  1.00  0.00           H  
HETATM   94  H37 UNL     1       4.898   0.925  -0.108  1.00  0.00           H  
HETATM   95  H38 UNL     1       4.548   2.922   2.446  1.00  0.00           H  
HETATM   96  H39 UNL     1       3.863   4.087  -0.283  1.00  0.00           H  
HETATM   97  H40 UNL     1       3.365   3.967   1.450  1.00  0.00           H  
HETATM   98  H41 UNL     1       5.114   5.563   1.460  1.00  0.00           H  
HETATM   99  H42 UNL     1       5.764   4.247  -0.791  1.00  0.00           H  
HETATM  100  H43 UNL     1       5.869   4.098   3.195  1.00  0.00           H  
HETATM  101  H44 UNL     1       8.206   4.005   2.695  1.00  0.00           H  
HETATM  102  H45 UNL     1       6.719   1.787   2.756  1.00  0.00           H  
HETATM  103  H46 UNL     1       7.231   2.667   0.212  1.00  0.00           H  
HETATM  104  H47 UNL     1       2.499  -2.764   1.905  1.00  0.00           H  
HETATM  105  H48 UNL     1       3.225  -5.096   2.078  1.00  0.00           H  
CONECT    1    2   58   59   60
CONECT    2    3
CONECT    3    4    4   57
CONECT    4    5   61
CONECT    5    6    6   62
CONECT    6    7   56
CONECT    7    8   35   35
CONECT    8    9
CONECT    9   10   10   32
CONECT   10   11   16
CONECT   11   12   63   64
CONECT   12   13   13   65
CONECT   13   14   15
CONECT   14   66   67   68
CONECT   15   69   70   71
CONECT   16   17   29   29
CONECT   17   18
CONECT   18   19   27   72
CONECT   19   20
CONECT   20   21   23   73
CONECT   21   22   74   75
CONECT   22   76
CONECT   23   24   25   77
CONECT   24   78
CONECT   25   26   27   79
CONECT   26   80
CONECT   27   28   81
CONECT   28   82
CONECT   29   30   83
CONECT   30   31   32   32
CONECT   31   84
CONECT   32   33
CONECT   33   34   34   35
CONECT   35   36
CONECT   36   37
CONECT   37   38   45   85
CONECT   38   39
CONECT   39   40   41   86
CONECT   40   87   88   89
CONECT   41   42   43   90
CONECT   42   91
CONECT   43   44   45   92
CONECT   44   93
CONECT   45   46   94
CONECT   46   47
CONECT   47   48   54   95
CONECT   48   49
CONECT   49   50   96   97
CONECT   50   51   52   98
CONECT   51   99
CONECT   52   53   54  100
CONECT   53  101
CONECT   54   55  102
CONECT   55  103
CONECT   56   57   57  104
CONECT   57  105
END

HMDB0251854
     RDKit          3D
Epimedin B
105110  0  0  0  0  0  0  0  0999 V2000
    1.6993   -8.0746   -0.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2479   -7.0538    0.6292 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8410   -5.7280    0.5298 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8793   -5.3810   -0.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4804   -4.0675   -0.4543 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0514   -3.1132    0.3449 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5234   -1.7506    0.2815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7386   -1.5777   -0.1267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3391   -0.4263   -0.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6715   -0.3637   -0.6562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3039   -1.6385   -1.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6019   -2.4264    0.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8030   -2.8535    0.5218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9578   -3.6457    1.7864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9547   -2.5471   -0.3476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3785    0.8083   -0.7701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6920    0.8341   -1.1848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6324    1.8314   -1.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5163    2.7717   -2.1640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1943    3.9543   -1.8929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3637    4.8479   -1.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1509    5.2139   -1.6034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5471    3.7139   -1.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6379    4.0059    0.0668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0113    2.2917   -1.5432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4782    2.1718   -2.8604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0184    1.2707   -1.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2607    0.7468    0.1597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7008    1.9517   -0.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3561    1.9431   -0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7744    3.1240    0.2972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6881    0.7498    0.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6306    0.6190    0.5164 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2768    1.6468    0.8159 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2394   -0.6426    0.6127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5387   -0.6272    1.0440 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6786   -0.7067    0.3267 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5550   -0.4381   -1.0729 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7719   -0.7740   -1.6868 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4091   -1.8173   -2.7791 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8167   -1.4064   -0.8573 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7019   -2.8027   -0.8341 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0519   -0.8216    0.5128 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7892   -1.8290    1.4939 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8757    0.1540    0.7257 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8118    0.7366    1.9051 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6604    1.9934    2.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3723    2.3973    0.6611 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2052    3.7374    0.7289 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3994    4.5531    1.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2091    4.7241   -0.0165 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2743    3.8784    2.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5351    4.4802    2.1332 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3564    2.4002    1.9658 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5784    2.1187    0.6891 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0186   -3.4721    1.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4610   -4.7934    1.3746 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1464   -8.0511   -1.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9507   -9.0542    0.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6027   -7.9468   -0.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4033   -6.1394   -1.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2815   -3.7696   -1.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5435   -2.2256   -1.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1676   -1.5029   -1.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7733   -2.6802    0.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0046   -4.7153    1.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1328   -3.4267    2.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9021   -3.3471    2.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9809   -1.5174   -0.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9044   -2.7080    0.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9626   -3.2169   -1.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4760    2.3972   -0.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3203    4.4756   -2.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1199    4.3498   -0.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8980    5.8226   -0.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1070    4.8411   -2.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2804    4.3817   -1.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1072    4.7321    0.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9327    2.1172   -0.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3520    2.6848   -2.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1168    0.4212   -1.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4215    0.7354    0.6774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2055    2.9210   -0.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1017    3.3388    0.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0115   -1.7920    0.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1715    0.0846   -2.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1133   -2.7888   -2.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6175   -1.4174   -3.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3166   -1.9999   -3.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7978   -1.2329   -1.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9984   -3.1007    0.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0241   -0.4273    0.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2641   -1.5433    2.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8979    0.9253   -0.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5483    2.9217    2.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8634    4.0873   -0.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3651    3.9666    1.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1144    5.5634    1.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7640    4.2472   -0.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8685    4.0983    3.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2059    4.0049    2.6952 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7192    1.7874    2.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2310    2.6673    0.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4992   -2.7642    1.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2249   -5.0959    2.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 13 15  1  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 16 29  2  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 52 54  1  0
 54 55  1  0
  6 56  1  0
 56 57  2  0
 57  3  1  0
 35  7  2  0
 45 37  1  0
 54 47  1  0
 32  9  1  0
 27 18  1  0
  1 58  1  0
  1 59  1  0
  1 60  1  0
  4 61  1  0
  5 62  1  0
 11 63  1  0
 11 64  1  0
 12 65  1  0
 14 66  1  0
 14 67  1  0
 14 68  1  0
 15 69  1  0
 15 70  1  0
 15 71  1  0
 18 72  1  0
 20 73  1  0
 21 74  1  0
 21 75  1  0
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 28 82  1  0
 29 83  1  0
 31 84  1  0
 37 85  1  0
 39 86  1  0
 40 87  1  0
 40 88  1  0
 40 89  1  0
 41 90  1  0
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 44 93  1  0
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 47 95  1  0
 49 96  1  0
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 50 98  1  0
 51 99  1  0
 52100  1  0
 53101  1  0
 54102  1  0
 55103  1  0
 56104  1  0
 57105  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₈H₄₈O₁₉

Average Molecular Weight

808.783

Monoisotopic Molecular Weight

808.278979326

IUPAC Name

Traditional Name

3-({4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-en-1-yl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C=C1)C1=C(OC2OC(C)C(O)C(O)C2OC2OCC(O)C(O)C2O)C(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3O)C(CC=C(C)C)=C2O1

InChI Identifier

InChI=1S/C38H48O19/c1-14(2)5-10-18-21(53-37-31(49)28(46)26(44)22(12-39)54-37)11-19(40)23-27(45)34(32(55-33(18)23)16-6-8-17(50-4)9-7-16)56-38-35(29(47)24(42)15(3)52-38)57-36-30(48)25(43)20(41)13-51-36/h5-9,11,15,20,22,24-26,28-31,35-44,46-49H,10,12-13H2,1-4H3

InChI Key

OCZZCFAOOWZSRX-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

8-prenylated flavone
Flavonoid-3-o-glycoside
Flavonoid-7-o-glycoside
4p-methoxyflavonoid-skeleton
Flavone
Hydroxyflavonoid
5-hydroxyflavonoid
Phenolic glycoside
Glycosyl compound
O-glycosyl compound
Disaccharide
Chromone
1-benzopyran
Benzopyran
Anisole
Phenoxy compound
Phenol ether
Methoxybenzene
Alkyl aryl ether
Pyranone
1-hydroxy-2-unsubstituted benzenoid
Pyran
Oxane
Benzenoid
Monocyclic benzene moiety
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Organic oxide
Organic oxygen compound
Primary alcohol
Alcohol
Organooxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.36	ALOGPS
logP	-0.33	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	7.07	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	293.21 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	193.07 m³·mol⁻¹	ChemAxon
Polarizability	80.52 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+H]+	265.877	30932474
DeepCCS	[M-H]-	264.053	30932474
DeepCCS	[M-2H]-	297.684	30932474
DeepCCS	[M+Na]+	271.521	30932474
AllCCS	[M+H]+	265.7	32859911
AllCCS	[M+H-H2O]+	265.8	32859911
AllCCS	[M+NH4]+	265.6	32859911
AllCCS	[M+Na]+	265.5	32859911
AllCCS	[M-H]-	246.7	32859911
AllCCS	[M+Na-2H]-	250.9	32859911
AllCCS	[M+HCOO]-	255.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Epimedin B	COC1=CC=C(C=C1)C1=C(OC2OC(C)C(O)C(O)C2OC2OCC(O)C(O)C2O)C(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3O)C(CC=C(C)C)=C2O1	5470.2	Standard polar	33892256
Epimedin B	COC1=CC=C(C=C1)C1=C(OC2OC(C)C(O)C(O)C2OC2OCC(O)C(O)C2O)C(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3O)C(CC=C(C)C)=C2O1	5992.2	Standard non polar	33892256
Epimedin B	COC1=CC=C(C=C1)C1=C(OC2OC(C)C(O)C(O)C2OC2OCC(O)C(O)C2O)C(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3O)C(CC=C(C)C)=C2O1	6805.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Epimedin B GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epimedin B GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epimedin B GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epimedin B GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epimedin B GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epimedin B GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epimedin B GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epimedin B GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epimedin B GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epimedin B GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epimedin B 10V, Negative-QTOF	splash10-0a4i-0000000090-542d2d3348372bfad516	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epimedin B 20V, Negative-QTOF	splash10-0a4i-0000005090-1dc1c82ef6194f9c94fb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epimedin B 40V, Negative-QTOF	splash10-0002-0000009010-da8a18500ba3a555e2f2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epimedin B 10V, Positive-QTOF	splash10-052b-0000009040-8844e5286778aa3408eb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epimedin B 20V, Positive-QTOF	splash10-0002-0000009010-f98ef28ac7758501f037	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epimedin B 40V, Positive-QTOF	splash10-0002-0000009000-7ce25d9fc155cccddc6f	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13916058

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Epimedin B (HMDB0251854)

MOL for HMDB0251854 (Epimedin B)

3D MOL for HMDB0251854 (Epimedin B)

3D SDF for HMDB0251854 (Epimedin B)

3D-SDF for HMDB0251854 (Epimedin B)

PDB for HMDB0251854 (Epimedin B)

3D PDB for HMDB0251854 (Epimedin B)

SMILES for HMDB0251854 (Epimedin B)

INCHI for HMDB0251854 (Epimedin B)

Structure for HMDB0251854 (Epimedin B)

3D Structure for HMDB0251854 (Epimedin B)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra