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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 20:49:13 UTC

Update Date

2021-09-23 20:49:14 UTC

HMDB ID

HMDB0302806

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Nuzhenide

Description

Nuzhenide is a member of the class of compounds known as saccharolipids. Saccharolipids are compounds in which fatty acids are linked directly to a sugar backbone, forming structures that are compatible with membrane bilayers. In the saccharolipids, a sugar substitutes for the glycerol backbone that is present in glycerolipids and glycerophospholipids. The most familiar saccharolipids contain an acylated glucosamine. In contrast to others glycolipids, the fatty acid is not glycosidically linked to the sugar moiety. Nuzhenide is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Nuzhenide can be found in olive, which makes nuzhenide a potential biomarker for the consumption of this food product.

Structure

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


  Mrv1533007131513442D          

 61 64  0  0  1  0            999 V2000
   -7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    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
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    2.4750    0.0000 C   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
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2868    0.8250    0.0000 C   0  0  2  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
  -12.1460    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.1460    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.4315    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.7171    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.1460    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.8605    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3242    2.5612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8605    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8579   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.2881    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  9  8  1  0  0  0  0
 14  4  2  0  0  0  0
 14  5  1  0  0  0  0
 14  8  1  0  0  0  0
 15  6  2  0  0  0  0
 15  7  1  0  0  0  0
 16  3  2  0  0  0  0
 17 10  1  0  0  0  0
 17 16  1  0  0  0  0
 18 12  2  0  0  0  0
 18 17  1  0  0  0  0
 19 11  1  1  0  0  0
 20 13  1  1  0  0  0
 21 10  1  0  0  0  0
 22 19  1  0  0  0  0
 23 20  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 25  1  0  0  0  0
 27 24  1  0  0  0  0
 28 18  1  0  0  0  0
 29 16  1  0  0  0  0
 30 26  1  0  0  0  0
 31 27  1  0  0  0  0
 32 11  1  0  0  0  0
 33 15  1  0  0  0  0
 34 21  2  0  0  0  0
 22 35  1  6  0  0  0
 23 36  1  6  0  0  0
 24 37  1  6  0  0  0
 25 38  1  6  0  0  0
 26 39  1  6  0  0  0
 27 40  1  6  0  0  0
 41 28  2  0  0  0  0
 42  2  1  0  0  0  0
 42 28  1  0  0  0  0
 43  9  1  0  0  0  0
 30 43  1  1  0  0  0
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 46 19  1  0  0  0  0
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 47 20  1  0  0  0  0
 47 30  1  0  0  0  0
 29 48  1  6  0  0  0
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 50 17  1  0  0  0  0
 19 51  1  6  0  0  0
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 26 57  1  1  0  0  0
 27 58  1  1  0  0  0
 29 59  1  1  0  0  0
 30 60  1  6  0  0  0
 31 61  1  6  0  0  0
M  END

HMDB0302806
     RDKit          3D
Nuzhenide
 90 93  0  0  0  0  0  0  0  0999 V2000
    2.3271    0.6142   -2.5197 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4541    0.3208   -1.6656 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4456    0.2350   -0.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1781    0.4582    0.3511 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1431   -0.5920    0.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1387   -0.4079    0.7987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4512   -0.7880    1.9387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1336    0.2727    0.0898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4044    0.5350    0.5815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2408   -0.6901    0.8840 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4586   -0.3412    1.4230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4735   -0.1342    0.4580 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1293    0.8332   -0.4342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7435    2.0116   -0.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1609    2.1832   -0.8146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1455    1.4962    0.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7324    0.2857   -0.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6472   -0.3422    0.5232 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0188    0.2366    1.7260 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9450   -0.3925    2.5573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4571    1.4455    2.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5479    2.0494    1.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8506   -1.4447   -0.1835 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8035   -2.1595    0.5751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6596   -2.3502   -0.3853 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7577   -2.8957   -1.6737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3895   -1.5706   -0.3412 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3400   -2.5019   -0.4111 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3111    0.9110    1.7456 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3913    1.8019    2.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6081    2.1454    3.6001 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2582    2.3591    1.8282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5990    3.2387    2.5319 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3626    0.4595    2.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2786   -0.3954    1.7641 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6810   -0.0908    0.4187 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3903   -1.1598   -0.1290 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7094   -0.7773   -0.3553 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9366   -0.8954   -1.7315 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1058   -0.2290   -2.1015 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5332   -0.7550   -3.4444 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7004   -0.0785   -3.7930 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1804   -0.3628   -1.0483 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1480    0.7718   -0.2496 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0057   -1.6162   -0.2193 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3239   -2.7578   -0.9196 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6095   -1.7681    0.3335 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5838   -1.6298    1.7202 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5517    1.2939   -2.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7410    1.2234   -3.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8929   -0.2551   -3.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4431    0.1424   -2.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7603    1.3957   -0.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5088   -1.6160    0.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9251   -0.7442   -0.9453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2748    1.1174    1.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8912    1.2289   -0.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6946   -1.2789    1.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3229    0.2140    1.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1543    2.6765   -1.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6085    2.5837    0.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3894    1.8951   -1.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4081    3.2973   -0.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4516   -0.1677   -1.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0878   -1.2907    0.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5410   -1.0384    3.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7484    1.9053    3.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1081    2.9948    1.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3270   -1.2284   -1.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3352   -2.8133    1.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6859   -3.2180    0.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7640   -2.1501   -2.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3655   -0.9271   -1.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4802   -3.1404   -1.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2196    3.8287    1.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2825    2.5775    3.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0754    3.8949    3.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5324    0.7331    3.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3547    0.8116    0.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8442    0.2713   -0.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8300    0.8487   -2.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7284   -0.5270   -4.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6556   -1.8472   -3.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7954   -0.1187   -4.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1614   -0.4295   -1.5547 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7979    1.5695   -0.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6932   -1.5081    0.6603 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1166   -2.6691   -1.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2006   -2.7926    0.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2454   -2.2818    2.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 12 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
  4 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 29 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 40 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 36  3  1  0
 47 38  1  0
 27 10  1  0
 22 16  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  2 52  1  0
  4 53  1  0
  5 54  1  0
  5 55  1  0
  9 56  1  0
  9 57  1  0
 10 58  1  1
 12 59  1  1
 14 60  1  0
 14 61  1  0
 15 62  1  0
 15 63  1  0
 17 64  1  0
 18 65  1  0
 20 66  1  0
 21 67  1  0
 22 68  1  0
 23 69  1  6
 24 70  1  0
 25 71  1  1
 26 72  1  0
 27 73  1  6
 28 74  1  0
 33 75  1  0
 33 76  1  0
 33 77  1  0
 34 78  1  0
 36 79  1  1
 38 80  1  1
 40 81  1  6
 41 82  1  0
 41 83  1  0
 42 84  1  0
 43 85  1  6
 44 86  1  0
 45 87  1  1
 46 88  1  0
 47 89  1  1
 48 90  1  0
M  END


  Mrv1533007131513442D          

 61 64  0  0  1  0            999 V2000
   -7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    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
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    2.4750    0.0000 C   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
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  2  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
  -12.1460    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.1460    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.4315    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.7171    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.1460    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8605    2.4750    0.0000 O   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
  -12.8605    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3242    2.5612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8605    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  9  8  1  0  0  0  0
 14  4  2  0  0  0  0
 14  5  1  0  0  0  0
 14  8  1  0  0  0  0
 15  6  2  0  0  0  0
 15  7  1  0  0  0  0
 16  3  2  0  0  0  0
 17 10  1  0  0  0  0
 17 16  1  0  0  0  0
 18 12  2  0  0  0  0
 18 17  1  0  0  0  0
 19 11  1  1  0  0  0
 20 13  1  1  0  0  0
 21 10  1  0  0  0  0
 22 19  1  0  0  0  0
 23 20  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 25  1  0  0  0  0
 27 24  1  0  0  0  0
 28 18  1  0  0  0  0
 29 16  1  0  0  0  0
 30 26  1  0  0  0  0
 31 27  1  0  0  0  0
 32 11  1  0  0  0  0
 33 15  1  0  0  0  0
 34 21  2  0  0  0  0
 22 35  1  6  0  0  0
 23 36  1  6  0  0  0
 24 37  1  6  0  0  0
 25 38  1  6  0  0  0
 26 39  1  6  0  0  0
 27 40  1  6  0  0  0
 41 28  2  0  0  0  0
 42  2  1  0  0  0  0
 42 28  1  0  0  0  0
 43  9  1  0  0  0  0
 30 43  1  1  0  0  0
 44 13  1  0  0  0  0
 44 21  1  0  0  0  0
 45 12  1  0  0  0  0
 45 29  1  0  0  0  0
 46 19  1  0  0  0  0
 46 31  1  0  0  0  0
 47 20  1  0  0  0  0
 47 30  1  0  0  0  0
 29 48  1  6  0  0  0
 31 48  1  1  0  0  0
 49  3  1  0  0  0  0
 50 17  1  0  0  0  0
 19 51  1  6  0  0  0
 20 52  1  6  0  0  0
 22 53  1  1  0  0  0
 23 54  1  1  0  0  0
 24 55  1  6  0  0  0
 25 56  1  6  0  0  0
 26 57  1  1  0  0  0
 27 58  1  1  0  0  0
 29 59  1  1  0  0  0
 30 60  1  6  0  0  0
 31 61  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0302806

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]\C(C)=C1/[C@]([H])(O[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)OC=C(C(=O)OC)C1([H])CC(=O)OC[C@@]1([H])O[C@@]([H])(OCCC2=CC=C(O)C=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C31H42O17/c1-3-16-17(18(28(41)42-2)12-45-29(16)48-31-27(40)24(37)22(35)19(11-32)46-31)10-21(34)44-13-20-23(36)25(38)26(39)30(47-20)43-9-8-14-4-6-15(33)7-5-14/h3-7,12,17,19-20,22-27,29-33,35-40H,8-11,13H2,1-2H3/b16-3+/t17?,19-,20-,22-,23-,24+,25+,26-,27-,29+,30-,31+/m1/s1

> <INCHI_KEY>
STKUCSFEBXPTAY-YTECAPLWSA-N

> <FORMULA>
C31H42O17

> <MOLECULAR_WEIGHT>
686.66

> <EXACT_MASS>
686.242199892

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
66.70565926303352

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (2S,3E)-3-ethylidene-4-(2-oxo-2-{[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy}ethyl)-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylate

> <ALOGPS_LOGP>
-0.55

> <JCHEM_LOGP>
-1.3559945683333368

> <ALOGPS_LOGS>
-2.68

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.914442704751

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.193796877130323

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810849052288235

> <JCHEM_POLAR_SURFACE_AREA>
260.5899999999999

> <JCHEM_REFRACTIVITY>
158.65060000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.44e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (5E,6S)-5-ethylidene-4-(2-oxo-2-{[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy}ethyl)-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,6-dihydropyran-3-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0302806
     RDKit          3D
Nuzhenide
 90 93  0  0  0  0  0  0  0  0999 V2000
    2.3271    0.6142   -2.5197 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4541    0.3208   -1.6656 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4456    0.2350   -0.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1781    0.4582    0.3511 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1431   -0.5920    0.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1387   -0.4079    0.7987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4512   -0.7880    1.9387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1336    0.2727    0.0898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4044    0.5350    0.5815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2408   -0.6901    0.8840 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4586   -0.3412    1.4230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4735   -0.1342    0.4580 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1293    0.8332   -0.4342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7435    2.0116   -0.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1609    2.1832   -0.8146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1455    1.4962    0.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7324    0.2857   -0.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6472   -0.3422    0.5232 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0188    0.2366    1.7260 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9450   -0.3925    2.5573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4571    1.4455    2.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5479    2.0494    1.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8506   -1.4447   -0.1835 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8035   -2.1595    0.5751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6596   -2.3502   -0.3853 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7577   -2.8957   -1.6737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3895   -1.5706   -0.3412 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3400   -2.5019   -0.4111 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3111    0.9110    1.7456 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3913    1.8019    2.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6081    2.1454    3.6001 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2582    2.3591    1.8282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5990    3.2387    2.5319 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3626    0.4595    2.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2786   -0.3954    1.7641 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6810   -0.0908    0.4187 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3903   -1.1598   -0.1290 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7094   -0.7773   -0.3553 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9366   -0.8954   -1.7315 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1058   -0.2290   -2.1015 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5332   -0.7550   -3.4444 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7004   -0.0785   -3.7930 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1804   -0.3628   -1.0483 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1480    0.7718   -0.2496 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0057   -1.6162   -0.2193 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3239   -2.7578   -0.9196 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6095   -1.7681    0.3335 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5838   -1.6298    1.7202 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5517    1.2939   -2.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7410    1.2234   -3.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8929   -0.2551   -3.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4431    0.1424   -2.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7603    1.3957   -0.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5088   -1.6160    0.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9251   -0.7442   -0.9453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2748    1.1174    1.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8912    1.2289   -0.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6946   -1.2789    1.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3229    0.2140    1.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1543    2.6765   -1.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6085    2.5837    0.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3894    1.8951   -1.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4081    3.2973   -0.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4516   -0.1677   -1.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0878   -1.2907    0.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5410   -1.0384    3.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7484    1.9053    3.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1081    2.9948    1.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3270   -1.2284   -1.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3352   -2.8133    1.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6859   -3.2180    0.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7640   -2.1501   -2.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3655   -0.9271   -1.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4802   -3.1404   -1.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2196    3.8287    1.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2825    2.5775    3.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0754    3.8949    3.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5324    0.7331    3.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3547    0.8116    0.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8442    0.2713   -0.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8300    0.8487   -2.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7284   -0.5270   -4.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6556   -1.8472   -3.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7954   -0.1187   -4.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1614   -0.4295   -1.5547 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7979    1.5695   -0.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6932   -1.5081    0.6603 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1166   -2.6691   -1.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2006   -2.7926    0.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2454   -2.2818    2.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 12 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
  4 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 29 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 40 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 36  3  1  0
 47 38  1  0
 27 10  1  0
 22 16  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  2 52  1  0
  4 53  1  0
  5 54  1  0
  5 55  1  0
  9 56  1  0
  9 57  1  0
 10 58  1  1
 12 59  1  1
 14 60  1  0
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 15 62  1  0
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 17 64  1  0
 18 65  1  0
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 22 68  1  0
 23 69  1  6
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 26 72  1  0
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 28 74  1  0
 33 75  1  0
 33 76  1  0
 33 77  1  0
 34 78  1  0
 36 79  1  1
 38 80  1  1
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 41 82  1  0
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 42 84  1  0
 43 85  1  6
 44 86  1  0
 45 87  1  1
 46 88  1  0
 47 89  1  1
 48 90  1  0
M  END

HEADER    PROTEIN                                 13-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUL-15         0                                  
HETATM    1  C   UNK     0     -14.670  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -14.670   6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -16.004   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -13.337   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -21.339   6.160   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -16.004   4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -16.004   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -14.670   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -14.670   3.850   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -21.339   4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -12.003   2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -22.673   3.850   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -8.002   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -22.673   2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -21.339   1.540   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -13.337   4.620   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -17.338   2.310   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -20.005   2.310   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0     -22.673   6.930   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -2.667  10.780   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0     -12.003   3.850   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0     -24.006   4.620   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0     -24.006   1.540   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0     -21.339   0.000   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0     -11.805   4.781   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0     -13.337   6.160   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0     -10.669   1.540   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0     -17.338   3.850   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0     -20.005   3.850   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -6.668   2.310   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0     -18.672   1.540   0.000  0.00  0.00           O+0
HETATM   49  H   UNK     0     -17.338  -0.770   0.000  0.00  0.00           H+0
HETATM   50  H   UNK     0     -13.337   3.080   0.000  0.00  0.00           H+0
HETATM   51  H   UNK     0     -22.673   5.390   0.000  0.00  0.00           H+0
HETATM   52  H   UNK     0      -9.336   0.770   0.000  0.00  0.00           H+0
HETATM   53  H   UNK     0     -24.006   3.080   0.000  0.00  0.00           H+0
HETATM   54  H   UNK     0      -8.002  -1.540   0.000  0.00  0.00           H+0
HETATM   55  H   UNK     0     -21.339   3.080   0.000  0.00  0.00           H+0
HETATM   56  H   UNK     0      -6.668   0.770   0.000  0.00  0.00           H+0
HETATM   57  H   UNK     0      -5.335  -1.540   0.000  0.00  0.00           H+0
HETATM   58  H   UNK     0     -22.673   0.770   0.000  0.00  0.00           H+0
HETATM   59  H   UNK     0     -17.338   0.770   0.000  0.00  0.00           H+0
HETATM   60  H   UNK     0      -4.001   0.770   0.000  0.00  0.00           H+0
HETATM   61  H   UNK     0     -20.005   0.770   0.000  0.00  0.00           H+0
CONECT    1    3                                                            
CONECT    2   42                                                            
CONECT    3    1   16   49                                                  
CONECT    4    6   14                                                       
CONECT    5    7   14                                                       
CONECT    6    4   15                                                       
CONECT    7    5   15                                                       
CONECT    8    9   14                                                       
CONECT    9    8   43                                                       
CONECT   10   17   21                                                       
CONECT   11   19   32                                                       
CONECT   12   18   45                                                       
CONECT   13   20   44                                                       
CONECT   14    4    5    8                                                  
CONECT   15    6    7   33                                                  
CONECT   16    3   17   29                                                  
CONECT   17   10   16   18   50                                             
CONECT   18   12   17   28                                                  
CONECT   19   11   22   46   51                                             
CONECT   20   13   23   47   52                                             
CONECT   21   10   34   44                                                  
CONECT   22   19   24   35   53                                             
CONECT   23   20   25   36   54                                             
CONECT   24   22   27   37   55                                             
CONECT   25   23   26   38   56                                             
CONECT   26   25   30   39   57                                             
CONECT   27   24   31   40   58                                             
CONECT   28   18   41   42                                                  
CONECT   29   16   45   48   59                                             
CONECT   30   26   43   47   60                                             
CONECT   31   27   46   48   61                                             
CONECT   32   11                                                            
CONECT   33   15                                                            
CONECT   34   21                                                            
CONECT   35   22                                                            
CONECT   36   23                                                            
CONECT   37   24                                                            
CONECT   38   25                                                            
CONECT   39   26                                                            
CONECT   40   27                                                            
CONECT   41   28                                                            
CONECT   42    2   28                                                       
CONECT   43    9   30                                                       
CONECT   44   13   21                                                       
CONECT   45   12   29                                                       
CONECT   46   19   31                                                       
CONECT   47   20   30                                                       
CONECT   48   29   31                                                       
CONECT   49    3                                                            
CONECT   50   17                                                            
CONECT   51   19                                                            
CONECT   52   20                                                            
CONECT   53   22                                                            
CONECT   54   23                                                            
CONECT   55   24                                                            
CONECT   56   25                                                            
CONECT   57   26                                                            
CONECT   58   27                                                            
CONECT   59   29                                                            
CONECT   60   30                                                            
CONECT   61   31                                                            
MASTER        0    0    0    0    0    0    0    0   61    0  128    0
END

COMPND    HMDB0302806
HETATM    1  C1  UNL     1       2.327   0.614  -2.520  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.454   0.321  -1.666  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.446   0.235  -0.337  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.178   0.458   0.351  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.143  -0.592   0.128  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.139  -0.408   0.799  1.00  0.00           C  
HETATM    7  O1  UNL     1      -0.451  -0.788   1.939  1.00  0.00           O  
HETATM    8  O2  UNL     1      -1.134   0.273   0.090  1.00  0.00           O  
HETATM    9  C7  UNL     1      -2.404   0.535   0.582  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.241  -0.690   0.884  1.00  0.00           C  
HETATM   11  O3  UNL     1      -4.459  -0.341   1.423  1.00  0.00           O  
HETATM   12  C9  UNL     1      -5.473  -0.134   0.458  1.00  0.00           C  
HETATM   13  O4  UNL     1      -5.129   0.833  -0.434  1.00  0.00           O  
HETATM   14  C10 UNL     1      -5.743   2.012  -0.464  1.00  0.00           C  
HETATM   15  C11 UNL     1      -7.161   2.183  -0.815  1.00  0.00           C  
HETATM   16  C12 UNL     1      -8.145   1.496   0.033  1.00  0.00           C  
HETATM   17  C13 UNL     1      -8.732   0.286  -0.290  1.00  0.00           C  
HETATM   18  C14 UNL     1      -9.647  -0.342   0.523  1.00  0.00           C  
HETATM   19  C15 UNL     1     -10.019   0.237   1.726  1.00  0.00           C  
HETATM   20  O5  UNL     1     -10.945  -0.392   2.557  1.00  0.00           O  
HETATM   21  C16 UNL     1      -9.457   1.445   2.087  1.00  0.00           C  
HETATM   22  C17 UNL     1      -8.548   2.049   1.258  1.00  0.00           C  
HETATM   23  C18 UNL     1      -5.851  -1.445  -0.184  1.00  0.00           C  
HETATM   24  O6  UNL     1      -6.803  -2.159   0.575  1.00  0.00           O  
HETATM   25  C19 UNL     1      -4.660  -2.350  -0.385  1.00  0.00           C  
HETATM   26  O7  UNL     1      -4.758  -2.896  -1.674  1.00  0.00           O  
HETATM   27  C20 UNL     1      -3.390  -1.571  -0.341  1.00  0.00           C  
HETATM   28  O8  UNL     1      -2.340  -2.502  -0.411  1.00  0.00           O  
HETATM   29  C21 UNL     1       2.311   0.911   1.746  1.00  0.00           C  
HETATM   30  C22 UNL     1       1.391   1.802   2.383  1.00  0.00           C  
HETATM   31  O9  UNL     1       1.608   2.145   3.600  1.00  0.00           O  
HETATM   32  O10 UNL     1       0.258   2.359   1.828  1.00  0.00           O  
HETATM   33  C23 UNL     1      -0.599   3.239   2.532  1.00  0.00           C  
HETATM   34  C24 UNL     1       3.363   0.460   2.399  1.00  0.00           C  
HETATM   35  O11 UNL     1       4.279  -0.395   1.764  1.00  0.00           O  
HETATM   36  C25 UNL     1       4.681  -0.091   0.419  1.00  0.00           C  
HETATM   37  O12 UNL     1       5.390  -1.160  -0.129  1.00  0.00           O  
HETATM   38  C26 UNL     1       6.709  -0.777  -0.355  1.00  0.00           C  
HETATM   39  O13 UNL     1       6.937  -0.895  -1.732  1.00  0.00           O  
HETATM   40  C27 UNL     1       8.106  -0.229  -2.101  1.00  0.00           C  
HETATM   41  C28 UNL     1       8.533  -0.755  -3.444  1.00  0.00           C  
HETATM   42  O14 UNL     1       9.700  -0.078  -3.793  1.00  0.00           O  
HETATM   43  C29 UNL     1       9.180  -0.363  -1.048  1.00  0.00           C  
HETATM   44  O15 UNL     1       9.148   0.772  -0.250  1.00  0.00           O  
HETATM   45  C30 UNL     1       9.006  -1.616  -0.219  1.00  0.00           C  
HETATM   46  O16 UNL     1       9.324  -2.758  -0.920  1.00  0.00           O  
HETATM   47  C31 UNL     1       7.610  -1.768   0.334  1.00  0.00           C  
HETATM   48  O17 UNL     1       7.584  -1.630   1.720  1.00  0.00           O  
HETATM   49  H1  UNL     1       1.552   1.294  -2.118  1.00  0.00           H  
HETATM   50  H2  UNL     1       2.741   1.223  -3.395  1.00  0.00           H  
HETATM   51  H3  UNL     1       1.893  -0.255  -3.056  1.00  0.00           H  
HETATM   52  H4  UNL     1       4.443   0.142  -2.123  1.00  0.00           H  
HETATM   53  H5  UNL     1       1.760   1.396  -0.146  1.00  0.00           H  
HETATM   54  H6  UNL     1       1.509  -1.616   0.456  1.00  0.00           H  
HETATM   55  H7  UNL     1       0.925  -0.744  -0.945  1.00  0.00           H  
HETATM   56  H8  UNL     1      -2.275   1.117   1.525  1.00  0.00           H  
HETATM   57  H9  UNL     1      -2.891   1.229  -0.145  1.00  0.00           H  
HETATM   58  H10 UNL     1      -2.695  -1.279   1.644  1.00  0.00           H  
HETATM   59  H11 UNL     1      -6.323   0.214   1.073  1.00  0.00           H  
HETATM   60  H12 UNL     1      -5.154   2.677  -1.204  1.00  0.00           H  
HETATM   61  H13 UNL     1      -5.608   2.584   0.538  1.00  0.00           H  
HETATM   62  H14 UNL     1      -7.389   1.895  -1.878  1.00  0.00           H  
HETATM   63  H15 UNL     1      -7.408   3.297  -0.815  1.00  0.00           H  
HETATM   64  H16 UNL     1      -8.452  -0.168  -1.226  1.00  0.00           H  
HETATM   65  H17 UNL     1     -10.088  -1.291   0.240  1.00  0.00           H  
HETATM   66  H18 UNL     1     -10.541  -1.038   3.247  1.00  0.00           H  
HETATM   67  H19 UNL     1      -9.748   1.905   3.033  1.00  0.00           H  
HETATM   68  H20 UNL     1      -8.108   2.995   1.542  1.00  0.00           H  
HETATM   69  H21 UNL     1      -6.327  -1.228  -1.155  1.00  0.00           H  
HETATM   70  H22 UNL     1      -6.335  -2.813   1.168  1.00  0.00           H  
HETATM   71  H23 UNL     1      -4.686  -3.218   0.315  1.00  0.00           H  
HETATM   72  H24 UNL     1      -4.764  -2.150  -2.323  1.00  0.00           H  
HETATM   73  H25 UNL     1      -3.366  -0.927  -1.255  1.00  0.00           H  
HETATM   74  H26 UNL     1      -2.480  -3.140  -1.128  1.00  0.00           H  
HETATM   75  H27 UNL     1      -1.220   3.829   1.832  1.00  0.00           H  
HETATM   76  H28 UNL     1      -1.282   2.577   3.137  1.00  0.00           H  
HETATM   77  H29 UNL     1      -0.075   3.895   3.243  1.00  0.00           H  
HETATM   78  H30 UNL     1       3.532   0.733   3.410  1.00  0.00           H  
HETATM   79  H31 UNL     1       5.355   0.812   0.515  1.00  0.00           H  
HETATM   80  H32 UNL     1       6.844   0.271  -0.021  1.00  0.00           H  
HETATM   81  H33 UNL     1       7.830   0.849  -2.208  1.00  0.00           H  
HETATM   82  H34 UNL     1       7.728  -0.527  -4.182  1.00  0.00           H  
HETATM   83  H35 UNL     1       8.656  -1.847  -3.409  1.00  0.00           H  
HETATM   84  H36 UNL     1       9.795  -0.119  -4.759  1.00  0.00           H  
HETATM   85  H37 UNL     1      10.161  -0.429  -1.555  1.00  0.00           H  
HETATM   86  H38 UNL     1       8.798   1.570  -0.694  1.00  0.00           H  
HETATM   87  H39 UNL     1       9.693  -1.508   0.660  1.00  0.00           H  
HETATM   88  H40 UNL     1      10.117  -2.669  -1.486  1.00  0.00           H  
HETATM   89  H41 UNL     1       7.201  -2.793   0.096  1.00  0.00           H  
HETATM   90  H42 UNL     1       8.245  -2.282   2.108  1.00  0.00           H  
CONECT    1    2   49   50   51
CONECT    2    3    3   52
CONECT    3    4   36
CONECT    4    5   29   53
CONECT    5    6   54   55
CONECT    6    7    7    8
CONECT    8    9
CONECT    9   10   56   57
CONECT   10   11   27   58
CONECT   11   12
CONECT   12   13   23   59
CONECT   13   14
CONECT   14   15   60   61
CONECT   15   16   62   63
CONECT   16   17   17   22
CONECT   17   18   64
CONECT   18   19   19   65
CONECT   19   20   21
CONECT   20   66
CONECT   21   22   22   67
CONECT   22   68
CONECT   23   24   25   69
CONECT   24   70
CONECT   25   26   27   71
CONECT   26   72
CONECT   27   28   73
CONECT   28   74
CONECT   29   30   34   34
CONECT   30   31   31   32
CONECT   32   33
CONECT   33   75   76   77
CONECT   34   35   78
CONECT   35   36
CONECT   36   37   79
CONECT   37   38
CONECT   38   39   47   80
CONECT   39   40
CONECT   40   41   43   81
CONECT   41   42   82   83
CONECT   42   84
CONECT   43   44   45   85
CONECT   44   86
CONECT   45   46   47   87
CONECT   46   88
CONECT   47   48   89
CONECT   48   90
END

HMDB0302806
     RDKit          3D
Nuzhenide
 90 93  0  0  0  0  0  0  0  0999 V2000
    2.3271    0.6142   -2.5197 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4541    0.3208   -1.6656 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4456    0.2350   -0.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1781    0.4582    0.3511 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1431   -0.5920    0.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1387   -0.4079    0.7987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4512   -0.7880    1.9387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1336    0.2727    0.0898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4044    0.5350    0.5815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2408   -0.6901    0.8840 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4586   -0.3412    1.4230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4735   -0.1342    0.4580 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1293    0.8332   -0.4342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7435    2.0116   -0.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1609    2.1832   -0.8146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1455    1.4962    0.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7324    0.2857   -0.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6472   -0.3422    0.5232 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0188    0.2366    1.7260 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9450   -0.3925    2.5573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4571    1.4455    2.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5479    2.0494    1.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8506   -1.4447   -0.1835 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8035   -2.1595    0.5751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6596   -2.3502   -0.3853 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7577   -2.8957   -1.6737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3895   -1.5706   -0.3412 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3400   -2.5019   -0.4111 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3111    0.9110    1.7456 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3913    1.8019    2.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6081    2.1454    3.6001 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2582    2.3591    1.8282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5990    3.2387    2.5319 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3626    0.4595    2.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2786   -0.3954    1.7641 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6810   -0.0908    0.4187 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3903   -1.1598   -0.1290 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7094   -0.7773   -0.3553 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9366   -0.8954   -1.7315 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1058   -0.2290   -2.1015 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5332   -0.7550   -3.4444 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7004   -0.0785   -3.7930 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1804   -0.3628   -1.0483 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1480    0.7718   -0.2496 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0057   -1.6162   -0.2193 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3239   -2.7578   -0.9196 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6095   -1.7681    0.3335 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5838   -1.6298    1.7202 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5517    1.2939   -2.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7410    1.2234   -3.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8929   -0.2551   -3.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4431    0.1424   -2.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7603    1.3957   -0.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5088   -1.6160    0.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9251   -0.7442   -0.9453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2748    1.1174    1.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8912    1.2289   -0.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6946   -1.2789    1.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3229    0.2140    1.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1543    2.6765   -1.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6085    2.5837    0.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3894    1.8951   -1.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4081    3.2973   -0.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4516   -0.1677   -1.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0878   -1.2907    0.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5410   -1.0384    3.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7484    1.9053    3.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1081    2.9948    1.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3270   -1.2284   -1.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3352   -2.8133    1.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6859   -3.2180    0.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7640   -2.1501   -2.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3655   -0.9271   -1.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4802   -3.1404   -1.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2196    3.8287    1.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2825    2.5775    3.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0754    3.8949    3.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5324    0.7331    3.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3547    0.8116    0.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8442    0.2713   -0.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8300    0.8487   -2.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7284   -0.5270   -4.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6556   -1.8472   -3.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7954   -0.1187   -4.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1614   -0.4295   -1.5547 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7979    1.5695   -0.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6932   -1.5081    0.6603 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1166   -2.6691   -1.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2006   -2.7926    0.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2454   -2.2818    2.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 12 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
  4 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 29 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 40 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 36  3  1  0
 47 38  1  0
 27 10  1  0
 22 16  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  2 52  1  0
  4 53  1  0
  5 54  1  0
  5 55  1  0
  9 56  1  0
  9 57  1  0
 10 58  1  1
 12 59  1  1
 14 60  1  0
 14 61  1  0
 15 62  1  0
 15 63  1  0
 17 64  1  0
 18 65  1  0
 20 66  1  0
 21 67  1  0
 22 68  1  0
 23 69  1  6
 24 70  1  0
 25 71  1  1
 26 72  1  0
 27 73  1  6
 28 74  1  0
 33 75  1  0
 33 76  1  0
 33 77  1  0
 34 78  1  0
 36 79  1  1
 38 80  1  1
 40 81  1  6
 41 82  1  0
 41 83  1  0
 42 84  1  0
 43 85  1  6
 44 86  1  0
 45 87  1  1
 46 88  1  0
 47 89  1  1
 48 90  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Specnuezhenide	MeSH
Nuezhenide	MeSH

Chemical Formula

C₃₁H₄₂O₁₇

Average Molecular Weight

686.66

Monoisotopic Molecular Weight

686.242199892

IUPAC Name

methyl (2S,3E)-3-ethylidene-4-(2-oxo-2-{[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy}ethyl)-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylate

Traditional Name

methyl (5E,6S)-5-ethylidene-4-(2-oxo-2-{[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy}ethyl)-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,6-dihydropyran-3-carboxylate

CAS Registry Number

Not Available

SMILES

[H]\C(C)=C1/[C@]([H])(O[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)OC=C(C(=O)OC)C1([H])CC(=O)OC[C@@]1([H])O[C@@]([H])(OCCC2=CC=C(O)C=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

InChI Identifier

InChI=1S/C31H42O17/c1-3-16-17(18(28(41)42-2)12-45-29(16)48-31-27(40)24(37)22(35)19(11-32)46-31)10-21(34)44-13-20-23(36)25(38)26(39)30(47-20)43-9-8-14-4-6-15(33)7-5-14/h3-7,12,17,19-20,22-27,29-33,35-40H,8-11,13H2,1-2H3/b16-3+/t17?,19-,20-,22-,23-,24+,25+,26-,27-,29+,30-,31+/m1/s1

InChI Key

STKUCSFEBXPTAY-YTECAPLWSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glycosyl compounds

Alternative Parents

Substituents

Hexose monosaccharide
O-glycosyl compound
Monosaccharide
Oxane
Tertiary alcohol
Ketone
Secondary alcohol
Cyclic ketone
Polyol
Organoheterocyclic compound
Oxacycle
Acetal
Hydrocarbon derivative
Organic oxide
Carbonyl group
Primary alcohol
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Olive (FooDB: FOOD00121)

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	-0.55	ALOGPS
logP	-1.4	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	10.19	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	260.59 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	158.65 m³·mol⁻¹	ChemAxon
Polarizability	66.71 Å³	ChemAxon
Number of Rings	4	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
AllCCS	[M+H]+	245.907	32859911
AllCCS	[M+H-H2O]+	245.51	32859911
AllCCS	[M+Na]+	246.314	32859911
AllCCS	[M+NH4]+	246.23	32859911
AllCCS	[M-H]-	235.708	32859911
AllCCS	[M+Na-2H]-	239.024	32859911
AllCCS	[M+HCOO]-	242.769	32859911
DeepCCS	[M+H]+	230.022	30932474
DeepCCS	[M-H]-	228.298	30932474
DeepCCS	[M-2H]-	262.398	30932474
DeepCCS	[M+Na]+	236.351	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nuzhenide 10V, Positive-QTOF	splash10-00nr-0941566000-ff91972f660d120f2d16	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nuzhenide 20V, Positive-QTOF	splash10-0079-0920010000-ef6223176fa1ddade7d5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nuzhenide 40V, Positive-QTOF	splash10-05gs-2931011000-88ec50bafb3ccf9191fb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nuzhenide 10V, Negative-QTOF	splash10-000i-0776479000-6f482e43adb4ad41a0da	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nuzhenide 20V, Negative-QTOF	splash10-0mp9-4965346000-4e51a4373d1df4a006e8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nuzhenide 40V, Negative-QTOF	splash10-0mil-9846600000-0c3feab66fc7b5083f0c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nuzhenide 10V, Positive-QTOF	splash10-0ay0-1934222000-b85893c12520446e2e81	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nuzhenide 20V, Positive-QTOF	splash10-05dr-1847960000-75a70c8ede05d8de5965	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nuzhenide 40V, Positive-QTOF	splash10-00fr-8920021000-a196a49d87efac281269	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nuzhenide 10V, Negative-QTOF	splash10-0a4r-0203692000-11a8bd558db7aa5c814c	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nuzhenide 20V, Negative-QTOF	splash10-05mk-5911843000-6563428b32390dc6d2de	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nuzhenide 40V, Negative-QTOF	splash10-0apj-9821821000-90cd3748caac23d5255d	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB006321

KNApSAcK ID

C00010762

Chemspider ID

4945229

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6440999

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

Not Available

Showing metabocard for Nuzhenide (HMDB0302806)

MOL for HMDB0302806 (Nuzhenide)

3D MOL for HMDB0302806 (Nuzhenide)

3D SDF for HMDB0302806 (Nuzhenide)

3D-SDF for HMDB0302806 (Nuzhenide)

PDB for HMDB0302806 (Nuzhenide)

3D PDB for HMDB0302806 (Nuzhenide)

SMILES for HMDB0302806 (Nuzhenide)

INCHI for HMDB0302806 (Nuzhenide)

Structure for HMDB0302806 (Nuzhenide)

3D Structure for HMDB0302806 (Nuzhenide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra