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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:08:42 UTC

Update Date

2022-03-07 02:55:33 UTC

HMDB ID

HMDB0037892

Secondary Accession Numbers

HMDB37892

Metabolite Identification

Common Name

Nomilinic acid 17-glucoside

Description

Nomilinic acid 17-glucoside belongs to the class of organic 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. Based on a literature review a small amount of articles have been published on Nomilinic acid 17-glucoside.

Structure

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


  Mrv0541 02241208342D          

 50 54  0  0  0  0            999 V2000
   -3.4748   -0.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4748   -1.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7601   -2.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0466   -1.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0466   -0.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7601   -0.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3318   -2.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6184   -1.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6184   -0.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3318   -0.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0936   -0.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0936    0.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6184    0.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3318    0.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8056   -0.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5162   -0.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5162    0.3966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8056    0.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7601   -2.9032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4748   -2.4900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1910   -0.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9071   -0.8374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1910    0.3966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7601    0.3966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7601    1.2271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0466    1.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4748    1.6402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0466   -0.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0936   -2.0769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6184   -0.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0936    1.2271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0936   -1.2477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2324   -0.8374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8056    1.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4749    2.1168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2202    2.9032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3911    2.9032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1321    2.1168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6044    1.0205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4307    1.0205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8426    0.3043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6676    0.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0807    1.0205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6676    1.7340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8426    1.7340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4294    2.4501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0807    2.4501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9071    1.0205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0807   -0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796   -0.1983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 28  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 29  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 15 32  1  0  0  0  0
 16 17  1  0  0  0  0
 16 33  2  0  0  0  0
 18 34  1  0  0  0  0
 18 39  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 34 35  2  0  0  0  0
 34 38  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 45  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 49  1  0  0  0  0
 43 44  1  0  0  0  0
 43 48  1  0  0  0  0
 44 45  1  0  0  0  0
 44 47  1  0  0  0  0
 45 46  1  0  0  0  0
 49 50  1  0  0  0  0
M  END

HMDB0037892
     RDKit          3D
Nomilinic acid 17-glucoside
 98102  0  0  0  0  0  0  0  0999 V2000
   -6.4688    0.4842    3.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3464    0.9895    2.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7033    1.9809    2.6379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9975    0.4199    1.0372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9357    0.8369    0.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5671    1.4313   -1.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4226    2.6255   -0.6988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9542    3.5392    0.0488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6953    2.7607   -1.1842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8314   -0.1118    0.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4522   -0.1127    1.6539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9389   -1.5445   -0.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9978   -2.4160    0.3343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4087   -2.1838   -0.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0106   -2.7156    1.8255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6460   -3.6969   -0.2099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7066   -1.9800   -1.5949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6481   -1.3042   -2.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2343   -1.8498   -3.3044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1286   -0.0189   -1.8390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4755    0.8971   -2.9778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5353    0.3773   -0.4786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1978    1.8064   -0.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3140    1.8778   -0.2551 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0769    1.1571   -1.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2904    2.1537   -2.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4372    1.0163   -0.7389 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5873    0.2763    0.4127 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9088   -0.1750    0.4241 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6241    0.5782    1.4016 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9566    0.3335    1.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6394    0.1451    2.6152 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9864   -0.0875    2.5052 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3384   -0.7567    0.3121 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6433   -1.1740    0.6666 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4862   -1.9752    0.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9934   -3.0561    1.0126 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0849   -1.5894    0.8305 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1484   -2.4984    0.4387 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7501    2.4415   -0.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5068    2.8568    1.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9351    4.1812    1.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3966    4.4890    0.0450 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3146    3.4941   -0.8146 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4273   -0.1256   -1.7773 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8052   -0.9829   -0.5792 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9743   -1.4422   -1.8585 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1778   -1.8318   -2.5426 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1210   -1.0759   -2.8029 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3622   -3.1629   -2.9755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2593    1.2696    3.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8209   -0.5117    2.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1754    0.4225    4.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5367    1.7480    0.7307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2302    0.7359   -1.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8699    1.8405   -1.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4581    2.1708   -0.8609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0750    0.8487    1.9598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6132   -0.8443    1.7446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3165   -0.3484    2.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9861   -1.9905    0.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8243   -3.1620   -0.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5790   -1.4831   -0.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1116   -2.0302    0.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3935   -3.7774    1.9609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8176   -2.1536    2.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0376   -2.7087    2.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3375   -4.3564    0.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4085   -3.0785   -1.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6674   -2.0473   -2.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5027    1.9412   -2.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9386    0.4885   -3.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5535    0.6192   -3.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7265   -0.1512    0.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4756    2.2431    0.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6536    2.5230   -1.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5734    2.9401   -0.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5699    1.3647    0.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2960    3.2028   -2.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3496    2.0134   -2.9063 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6911    1.9922   -3.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2854    0.9788   -1.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4584    0.0833   -0.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4193    1.2856    0.8500 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4609    0.9705    3.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1748   -0.7649    3.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3733   -0.6743    3.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4548   -0.3729   -0.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3331   -0.8026    0.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3034   -2.3084   -0.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9868   -3.0361    0.9837 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1828   -1.6178    1.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5100   -3.2658   -0.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0845    2.3159    1.9862 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8806    4.7986    2.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6513    3.5365   -1.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2733   -2.3774   -1.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0717   -3.7516   -2.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  5 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 12 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 31 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 27 40  1  0
 40 41  1  0
 41 42  2  0
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 43 44  1  0
 25 45  1  0
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 22 10  1  0
 38 29  1  0
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 45 20  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
  5 54  1  0
  6 55  1  0
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  9 57  1  0
 11 58  1  0
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 12 61  1  0
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 23 75  1  0
 23 76  1  0
 24 77  1  0
 24 78  1  0
 26 79  1  0
 26 80  1  0
 26 81  1  0
 27 82  1  0
 29 83  1  0
 31 84  1  0
 32 85  1  0
 32 86  1  0
 33 87  1  0
 34 88  1  0
 35 89  1  0
 36 90  1  0
 37 91  1  0
 38 92  1  0
 39 93  1  0
 41 94  1  0
 42 95  1  0
 44 96  1  0
 47 97  1  0
 50 98  1  0
M  END


  Mrv0541 02241208342D          

 50 54  0  0  0  0            999 V2000
   -3.4748   -0.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4748   -1.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7601   -2.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0466   -1.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0466   -0.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7601   -0.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3318   -2.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6184   -1.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6184   -0.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3318   -0.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0936   -0.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0936    0.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3318    0.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8056   -0.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5162   -0.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5162    0.3966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8056    0.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7601   -2.9032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4748   -2.4900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1910   -0.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9071   -0.8374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1910    0.3966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7601    0.3966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7601    1.2271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0466    1.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4748    1.6402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0466   -0.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0936   -2.0769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6184   -0.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0936    1.2271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0936   -1.2477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2324   -0.8374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8056    1.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4749    2.1168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2202    2.9032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3911    2.9032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1321    2.1168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6044    1.0205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4307    1.0205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8426    0.3043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6676    0.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0807    1.0205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6676    1.7340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8426    1.7340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4294    2.4501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0807    2.4501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9071    1.0205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0807   -0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796   -0.1983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 28  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 29  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 15 32  1  0  0  0  0
 16 17  1  0  0  0  0
 16 33  2  0  0  0  0
 18 34  1  0  0  0  0
 18 39  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 34 35  2  0  0  0  0
 34 38  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 45  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 49  1  0  0  0  0
 43 44  1  0  0  0  0
 43 48  1  0  0  0  0
 44 45  1  0  0  0  0
 44 47  1  0  0  0  0
 45 46  1  0  0  0  0
 49 50  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037892

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)OC(CC(O)=O)C1(C)C(CC(=O)C2(C)C1CCC(C)(C(OC1OC(CO)C(O)C(O)C1O)C1=COC=C1)C21OC1C(O)=O)C(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C34H48O16/c1-15(36)47-21(12-22(38)39)32(5)18-7-9-31(4,34(27(50-34)28(43)44)33(18,6)20(37)11-19(32)30(2,3)45)26(16-8-10-46-14-16)49-29-25(42)24(41)23(40)17(13-35)48-29/h8,10,14,17-19,21,23-27,29,35,40-42,45H,7,9,11-13H2,1-6H3,(H,38,39)(H,43,44)

> <INCHI_KEY>
MUZNNCNJBAPYJF-UHFFFAOYSA-N

> <FORMULA>
C34H48O16

> <MOLECULAR_WEIGHT>
712.7353

> <EXACT_MASS>
712.294235488

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
70.21064200012246

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[1-(acetyloxy)-2-carboxyethyl]-2-[furan-3-yl({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})methyl]-6-(2-hydroxypropan-2-yl)-2,5,8a-trimethyl-8-oxo-octahydro-2H-spiro[naphthalene-1,2'-oxirane]-3'-carboxylic acid

> <ALOGPS_LOGP>
1.12

> <JCHEM_LOGP>
-0.08239375933333537

> <ALOGPS_LOGS>
-2.92

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.370431295570508

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.68247978259204

> <JCHEM_PKA_STRONGEST_BASIC>
-2.785487460925764

> <JCHEM_POLAR_SURFACE_AREA>
263.24999999999994

> <JCHEM_REFRACTIVITY>
165.0038

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.51e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[1-(acetyloxy)-2-carboxyethyl]-2-[furan-3-yl({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})methyl]-6-(2-hydroxypropan-2-yl)-2,5,8a-trimethyl-8-oxo-tetrahydro-3H-spiro[naphthalene-1,2'-oxirane]-3'-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037892
     RDKit          3D
Nomilinic acid 17-glucoside
 98102  0  0  0  0  0  0  0  0999 V2000
   -6.4688    0.4842    3.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3464    0.9895    2.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7033    1.9809    2.6379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9975    0.4199    1.0372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9357    0.8369    0.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5671    1.4313   -1.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4226    2.6255   -0.6988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9542    3.5392    0.0488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6953    2.7607   -1.1842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8314   -0.1118    0.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4522   -0.1127    1.6539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9389   -1.5445   -0.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9978   -2.4160    0.3343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4087   -2.1838   -0.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0106   -2.7156    1.8255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6460   -3.6969   -0.2099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7066   -1.9800   -1.5949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6481   -1.3042   -2.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2343   -1.8498   -3.3044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1286   -0.0189   -1.8390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4755    0.8971   -2.9778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5353    0.3773   -0.4786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1978    1.8064   -0.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3140    1.8778   -0.2551 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0769    1.1571   -1.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2904    2.1537   -2.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4372    1.0163   -0.7389 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5873    0.2763    0.4127 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9088   -0.1750    0.4241 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6241    0.5782    1.4016 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9566    0.3335    1.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6394    0.1451    2.6152 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9864   -0.0875    2.5052 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3384   -0.7567    0.3121 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6433   -1.1740    0.6666 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4862   -1.9752    0.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9934   -3.0561    1.0126 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0849   -1.5894    0.8305 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1484   -2.4984    0.4387 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7501    2.4415   -0.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5068    2.8568    1.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9351    4.1812    1.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3966    4.4890    0.0450 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3146    3.4941   -0.8146 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4273   -0.1256   -1.7773 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8052   -0.9829   -0.5792 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9743   -1.4422   -1.8585 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1778   -1.8318   -2.5426 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1210   -1.0759   -2.8029 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3622   -3.1629   -2.9755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2593    1.2696    3.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8209   -0.5117    2.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1754    0.4225    4.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5367    1.7480    0.7307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2302    0.7359   -1.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8699    1.8405   -1.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4581    2.1708   -0.8609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0750    0.8487    1.9598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6132   -0.8443    1.7446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3165   -0.3484    2.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9861   -1.9905    0.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8243   -3.1620   -0.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5790   -1.4831   -0.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1116   -2.0302    0.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3935   -3.7774    1.9609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8176   -2.1536    2.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0376   -2.7087    2.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3375   -4.3564    0.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4085   -3.0785   -1.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6674   -2.0473   -2.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5027    1.9412   -2.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9386    0.4885   -3.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5535    0.6192   -3.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7265   -0.1512    0.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4756    2.2431    0.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6536    2.5230   -1.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5734    2.9401   -0.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5699    1.3647    0.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2960    3.2028   -2.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3496    2.0134   -2.9063 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6911    1.9922   -3.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2854    0.9788   -1.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4584    0.0833   -0.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4193    1.2856    0.8500 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4609    0.9705    3.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1748   -0.7649    3.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3733   -0.6743    3.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4548   -0.3729   -0.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3331   -0.8026    0.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3034   -2.3084   -0.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9868   -3.0361    0.9837 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1828   -1.6178    1.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5100   -3.2658   -0.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0845    2.3159    1.9862 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8806    4.7986    2.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6513    3.5365   -1.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2733   -2.3774   -1.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0717   -3.7516   -2.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  5 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 12 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 31 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 27 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 25 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 48 50  1  0
 22 10  1  0
 38 29  1  0
 44 40  2  0
 47 45  1  0
 45 20  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
  5 54  1  0
  6 55  1  0
  6 56  1  0
  9 57  1  0
 11 58  1  0
 11 59  1  0
 11 60  1  0
 12 61  1  0
 14 62  1  0
 14 63  1  0
 14 64  1  0
 15 65  1  0
 15 66  1  0
 15 67  1  0
 16 68  1  0
 17 69  1  0
 17 70  1  0
 21 71  1  0
 21 72  1  0
 21 73  1  0
 22 74  1  0
 23 75  1  0
 23 76  1  0
 24 77  1  0
 24 78  1  0
 26 79  1  0
 26 80  1  0
 26 81  1  0
 27 82  1  0
 29 83  1  0
 31 84  1  0
 32 85  1  0
 32 86  1  0
 33 87  1  0
 34 88  1  0
 35 89  1  0
 36 90  1  0
 37 91  1  0
 38 92  1  0
 39 93  1  0
 41 94  1  0
 42 95  1  0
 44 96  1  0
 47 97  1  0
 50 98  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -6.486  -1.563   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.486  -3.106   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.152  -3.877   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.820  -3.106   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.820  -1.563   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.152  -0.794   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.486  -3.877   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.154  -3.106   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.154  -1.563   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.486  -0.794   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.175  -0.794   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.175   0.740   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.154   1.506   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.486   0.740   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.504  -1.563   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.830  -0.794   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.830   0.740   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.504   1.506   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.152  -5.419   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -6.486  -4.648   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -7.823  -0.794   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -9.160  -1.563   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -7.823   0.740   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -5.152   0.740   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -5.152   2.291   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.820   3.062   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -6.486   3.062   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -3.820  -0.021   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       0.175  -3.877   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -1.154  -0.021   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.175   2.291   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       0.175  -2.329   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       4.167  -1.563   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       1.504   3.047   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.753   3.951   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       2.278   5.419   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       0.730   5.419   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.247   3.951   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       2.995   1.905   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       4.537   1.905   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       5.306   0.568   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       6.846   0.568   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       7.617   1.905   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.846   3.237   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       5.306   3.237   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       4.535   4.574   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       7.617   4.574   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       9.160   1.905   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       7.617  -0.769   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       9.109  -0.370   0.000  0.00  0.00           O+0
CONECT    1    6   21                                                       
CONECT    2    3                                                            
CONECT    3    2    4   19   20                                             
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10   28                                             
CONECT    6    1    5   24                                                  
CONECT    7    4    8                                                       
CONECT    8    7    9   29                                                  
CONECT    9    8   10   11   30                                             
CONECT   10    5    9   14                                                  
CONECT   11    9   12   15   32                                             
CONECT   12   11   13   18   31                                             
CONECT   13   12   14                                                       
CONECT   14   10   13                                                       
CONECT   15   11   16   32                                                  
CONECT   16   15   17   33                                                  
CONECT   17   16                                                            
CONECT   18   12   34   39                                                  
CONECT   19    3                                                            
CONECT   20    3                                                            
CONECT   21    1   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24    6   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28    5                                                            
CONECT   29    8                                                            
CONECT   30    9                                                            
CONECT   31   12                                                            
CONECT   32   11   15                                                       
CONECT   33   16                                                            
CONECT   34   18   35   38                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   34   37                                                       
CONECT   39   18   40                                                       
CONECT   40   39   41   45                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   49                                                  
CONECT   43   42   44   48                                                  
CONECT   44   43   45   47                                                  
CONECT   45   40   44   46                                                  
CONECT   46   45                                                            
CONECT   47   44                                                            
CONECT   48   43                                                            
CONECT   49   42   50                                                       
CONECT   50   49                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  108    0
END

COMPND    HMDB0037892
HETATM    1  C1  UNL     1      -6.469   0.484   3.046  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.346   0.989   2.219  1.00  0.00           C  
HETATM    3  O1  UNL     1      -4.703   1.981   2.638  1.00  0.00           O  
HETATM    4  O2  UNL     1      -4.997   0.420   1.037  1.00  0.00           O  
HETATM    5  C3  UNL     1      -3.936   0.837   0.169  1.00  0.00           C  
HETATM    6  C4  UNL     1      -4.567   1.431  -1.021  1.00  0.00           C  
HETATM    7  C5  UNL     1      -5.423   2.625  -0.699  1.00  0.00           C  
HETATM    8  O3  UNL     1      -4.954   3.539   0.049  1.00  0.00           O  
HETATM    9  O4  UNL     1      -6.695   2.761  -1.184  1.00  0.00           O  
HETATM   10  C6  UNL     1      -2.831  -0.112   0.108  1.00  0.00           C  
HETATM   11  C7  UNL     1      -2.452  -0.113   1.654  1.00  0.00           C  
HETATM   12  C8  UNL     1      -2.939  -1.544  -0.147  1.00  0.00           C  
HETATM   13  C9  UNL     1      -3.998  -2.416   0.334  1.00  0.00           C  
HETATM   14  C10 UNL     1      -5.409  -2.184  -0.058  1.00  0.00           C  
HETATM   15  C11 UNL     1      -4.011  -2.716   1.826  1.00  0.00           C  
HETATM   16  O5  UNL     1      -3.646  -3.697  -0.210  1.00  0.00           O  
HETATM   17  C12 UNL     1      -2.707  -1.980  -1.595  1.00  0.00           C  
HETATM   18  C13 UNL     1      -1.648  -1.304  -2.312  1.00  0.00           C  
HETATM   19  O6  UNL     1      -1.234  -1.850  -3.304  1.00  0.00           O  
HETATM   20  C14 UNL     1      -1.129  -0.019  -1.839  1.00  0.00           C  
HETATM   21  C15 UNL     1      -1.476   0.897  -2.978  1.00  0.00           C  
HETATM   22  C16 UNL     1      -1.535   0.377  -0.479  1.00  0.00           C  
HETATM   23  C17 UNL     1      -1.198   1.806  -0.312  1.00  0.00           C  
HETATM   24  C18 UNL     1       0.314   1.878  -0.255  1.00  0.00           C  
HETATM   25  C19 UNL     1       1.077   1.157  -1.357  1.00  0.00           C  
HETATM   26  C20 UNL     1       1.290   2.154  -2.487  1.00  0.00           C  
HETATM   27  C21 UNL     1       2.437   1.016  -0.739  1.00  0.00           C  
HETATM   28  O7  UNL     1       2.587   0.276   0.413  1.00  0.00           O  
HETATM   29  C22 UNL     1       3.909  -0.175   0.424  1.00  0.00           C  
HETATM   30  O8  UNL     1       4.624   0.578   1.402  1.00  0.00           O  
HETATM   31  C23 UNL     1       5.957   0.333   1.253  1.00  0.00           C  
HETATM   32  C24 UNL     1       6.639   0.145   2.615  1.00  0.00           C  
HETATM   33  O9  UNL     1       7.986  -0.087   2.505  1.00  0.00           O  
HETATM   34  C25 UNL     1       6.338  -0.757   0.312  1.00  0.00           C  
HETATM   35  O10 UNL     1       7.643  -1.174   0.667  1.00  0.00           O  
HETATM   36  C26 UNL     1       5.486  -1.975   0.324  1.00  0.00           C  
HETATM   37  O11 UNL     1       5.993  -3.056   1.013  1.00  0.00           O  
HETATM   38  C27 UNL     1       4.085  -1.589   0.831  1.00  0.00           C  
HETATM   39  O12 UNL     1       3.148  -2.498   0.439  1.00  0.00           O  
HETATM   40  C28 UNL     1       2.750   2.441  -0.154  1.00  0.00           C  
HETATM   41  C29 UNL     1       2.507   2.857   1.124  1.00  0.00           C  
HETATM   42  C30 UNL     1       2.935   4.181   1.216  1.00  0.00           C  
HETATM   43  O13 UNL     1       3.397   4.489   0.045  1.00  0.00           O  
HETATM   44  C31 UNL     1       3.315   3.494  -0.815  1.00  0.00           C  
HETATM   45  C32 UNL     1       0.427  -0.126  -1.777  1.00  0.00           C  
HETATM   46  O14 UNL     1       0.805  -0.983  -0.579  1.00  0.00           O  
HETATM   47  C33 UNL     1       0.974  -1.442  -1.859  1.00  0.00           C  
HETATM   48  C34 UNL     1       2.178  -1.832  -2.543  1.00  0.00           C  
HETATM   49  O15 UNL     1       3.121  -1.076  -2.803  1.00  0.00           O  
HETATM   50  O16 UNL     1       2.362  -3.163  -2.976  1.00  0.00           O  
HETATM   51  H1  UNL     1      -7.259   1.270   3.007  1.00  0.00           H  
HETATM   52  H2  UNL     1      -6.821  -0.512   2.710  1.00  0.00           H  
HETATM   53  H3  UNL     1      -6.175   0.423   4.122  1.00  0.00           H  
HETATM   54  H4  UNL     1      -3.537   1.748   0.731  1.00  0.00           H  
HETATM   55  H5  UNL     1      -5.230   0.736  -1.559  1.00  0.00           H  
HETATM   56  H6  UNL     1      -3.870   1.841  -1.776  1.00  0.00           H  
HETATM   57  H7  UNL     1      -7.458   2.171  -0.861  1.00  0.00           H  
HETATM   58  H8  UNL     1      -2.075   0.849   1.960  1.00  0.00           H  
HETATM   59  H9  UNL     1      -1.613  -0.844   1.745  1.00  0.00           H  
HETATM   60  H10 UNL     1      -3.317  -0.348   2.253  1.00  0.00           H  
HETATM   61  H11 UNL     1      -1.986  -1.990   0.326  1.00  0.00           H  
HETATM   62  H12 UNL     1      -5.824  -3.162  -0.466  1.00  0.00           H  
HETATM   63  H13 UNL     1      -5.579  -1.483  -0.875  1.00  0.00           H  
HETATM   64  H14 UNL     1      -6.112  -2.030   0.820  1.00  0.00           H  
HETATM   65  H15 UNL     1      -4.393  -3.777   1.961  1.00  0.00           H  
HETATM   66  H16 UNL     1      -4.818  -2.154   2.364  1.00  0.00           H  
HETATM   67  H17 UNL     1      -3.038  -2.709   2.303  1.00  0.00           H  
HETATM   68  H18 UNL     1      -4.338  -4.356   0.011  1.00  0.00           H  
HETATM   69  H19 UNL     1      -2.408  -3.079  -1.536  1.00  0.00           H  
HETATM   70  H20 UNL     1      -3.667  -2.047  -2.152  1.00  0.00           H  
HETATM   71  H21 UNL     1      -1.503   1.941  -2.841  1.00  0.00           H  
HETATM   72  H22 UNL     1      -0.939   0.489  -3.879  1.00  0.00           H  
HETATM   73  H23 UNL     1      -2.553   0.619  -3.276  1.00  0.00           H  
HETATM   74  H24 UNL     1      -0.727  -0.151   0.168  1.00  0.00           H  
HETATM   75  H25 UNL     1      -1.476   2.243   0.705  1.00  0.00           H  
HETATM   76  H26 UNL     1      -1.654   2.523  -1.004  1.00  0.00           H  
HETATM   77  H27 UNL     1       0.573   2.940  -0.285  1.00  0.00           H  
HETATM   78  H28 UNL     1       0.570   1.365   0.718  1.00  0.00           H  
HETATM   79  H29 UNL     1       1.296   3.203  -2.133  1.00  0.00           H  
HETATM   80  H30 UNL     1       2.350   2.013  -2.906  1.00  0.00           H  
HETATM   81  H31 UNL     1       0.691   1.992  -3.378  1.00  0.00           H  
HETATM   82  H32 UNL     1       3.285   0.979  -1.450  1.00  0.00           H  
HETATM   83  H33 UNL     1       4.458   0.083  -0.514  1.00  0.00           H  
HETATM   84  H34 UNL     1       6.419   1.286   0.850  1.00  0.00           H  
HETATM   85  H35 UNL     1       6.461   0.971   3.299  1.00  0.00           H  
HETATM   86  H36 UNL     1       6.175  -0.765   3.103  1.00  0.00           H  
HETATM   87  H37 UNL     1       8.373  -0.674   3.186  1.00  0.00           H  
HETATM   88  H38 UNL     1       6.455  -0.373  -0.747  1.00  0.00           H  
HETATM   89  H39 UNL     1       8.333  -0.803   0.095  1.00  0.00           H  
HETATM   90  H40 UNL     1       5.303  -2.308  -0.738  1.00  0.00           H  
HETATM   91  H41 UNL     1       6.987  -3.036   0.984  1.00  0.00           H  
HETATM   92  H42 UNL     1       4.183  -1.618   1.960  1.00  0.00           H  
HETATM   93  H43 UNL     1       3.510  -3.266  -0.073  1.00  0.00           H  
HETATM   94  H44 UNL     1       2.084   2.316   1.986  1.00  0.00           H  
HETATM   95  H45 UNL     1       2.881   4.799   2.095  1.00  0.00           H  
HETATM   96  H46 UNL     1       3.651   3.537  -1.868  1.00  0.00           H  
HETATM   97  H47 UNL     1       0.273  -2.377  -1.878  1.00  0.00           H  
HETATM   98  H48 UNL     1       3.072  -3.752  -2.571  1.00  0.00           H  
CONECT    1    2   51   52   53
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   10   54
CONECT    6    7   55   56
CONECT    7    8    8    9
CONECT    9   57
CONECT   10   11   12   22
CONECT   11   58   59   60
CONECT   12   13   17   61
CONECT   13   14   15   16
CONECT   14   62   63   64
CONECT   15   65   66   67
CONECT   16   68
CONECT   17   18   69   70
CONECT   18   19   19   20
CONECT   20   21   22   45
CONECT   21   71   72   73
CONECT   22   23   74
CONECT   23   24   75   76
CONECT   24   25   77   78
CONECT   25   26   27   45
CONECT   26   79   80   81
CONECT   27   28   40   82
CONECT   28   29
CONECT   29   30   38   83
CONECT   30   31
CONECT   31   32   34   84
CONECT   32   33   85   86
CONECT   33   87
CONECT   34   35   36   88
CONECT   35   89
CONECT   36   37   38   90
CONECT   37   91
CONECT   38   39   92
CONECT   39   93
CONECT   40   41   44   44
CONECT   41   42   42   94
CONECT   42   43   95
CONECT   43   44
CONECT   44   96
CONECT   45   46   47
CONECT   46   47
CONECT   47   48   97
CONECT   48   49   49   50
CONECT   50   98
END

HMDB0037892
     RDKit          3D
Nomilinic acid 17-glucoside
 98102  0  0  0  0  0  0  0  0999 V2000
   -6.4688    0.4842    3.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3464    0.9895    2.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7033    1.9809    2.6379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9975    0.4199    1.0372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9357    0.8369    0.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5671    1.4313   -1.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4226    2.6255   -0.6988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9542    3.5392    0.0488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6953    2.7607   -1.1842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8314   -0.1118    0.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4522   -0.1127    1.6539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9389   -1.5445   -0.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9978   -2.4160    0.3343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4087   -2.1838   -0.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0106   -2.7156    1.8255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6460   -3.6969   -0.2099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7066   -1.9800   -1.5949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6481   -1.3042   -2.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2343   -1.8498   -3.3044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1286   -0.0189   -1.8390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4755    0.8971   -2.9778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5353    0.3773   -0.4786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1978    1.8064   -0.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3140    1.8778   -0.2551 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0769    1.1571   -1.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2904    2.1537   -2.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4372    1.0163   -0.7389 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5873    0.2763    0.4127 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9088   -0.1750    0.4241 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6241    0.5782    1.4016 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9566    0.3335    1.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6394    0.1451    2.6152 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9864   -0.0875    2.5052 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3384   -0.7567    0.3121 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6433   -1.1740    0.6666 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4862   -1.9752    0.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9934   -3.0561    1.0126 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0849   -1.5894    0.8305 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1484   -2.4984    0.4387 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7501    2.4415   -0.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5068    2.8568    1.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9351    4.1812    1.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3966    4.4890    0.0450 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3146    3.4941   -0.8146 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4273   -0.1256   -1.7773 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8052   -0.9829   -0.5792 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9743   -1.4422   -1.8585 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1778   -1.8318   -2.5426 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1210   -1.0759   -2.8029 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3622   -3.1629   -2.9755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2593    1.2696    3.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8209   -0.5117    2.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1754    0.4225    4.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5367    1.7480    0.7307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2302    0.7359   -1.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8699    1.8405   -1.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4581    2.1708   -0.8609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0750    0.8487    1.9598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6132   -0.8443    1.7446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3165   -0.3484    2.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9861   -1.9905    0.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8243   -3.1620   -0.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5790   -1.4831   -0.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1116   -2.0302    0.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3935   -3.7774    1.9609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8176   -2.1536    2.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0376   -2.7087    2.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3375   -4.3564    0.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4085   -3.0785   -1.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6674   -2.0473   -2.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5027    1.9412   -2.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9386    0.4885   -3.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5535    0.6192   -3.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7265   -0.1512    0.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4756    2.2431    0.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6536    2.5230   -1.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5734    2.9401   -0.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5699    1.3647    0.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2960    3.2028   -2.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3496    2.0134   -2.9063 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6911    1.9922   -3.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2854    0.9788   -1.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4584    0.0833   -0.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4193    1.2856    0.8500 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4609    0.9705    3.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1748   -0.7649    3.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3733   -0.6743    3.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4548   -0.3729   -0.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3331   -0.8026    0.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3034   -2.3084   -0.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9868   -3.0361    0.9837 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1828   -1.6178    1.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5100   -3.2658   -0.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0845    2.3159    1.9862 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8806    4.7986    2.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6513    3.5365   -1.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2733   -2.3774   -1.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0717   -3.7516   -2.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  5 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 12 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 31 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 27 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 25 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 48 50  1  0
 22 10  1  0
 38 29  1  0
 44 40  2  0
 47 45  1  0
 45 20  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
  5 54  1  0
  6 55  1  0
  6 56  1  0
  9 57  1  0
 11 58  1  0
 11 59  1  0
 11 60  1  0
 12 61  1  0
 14 62  1  0
 14 63  1  0
 14 64  1  0
 15 65  1  0
 15 66  1  0
 15 67  1  0
 16 68  1  0
 17 69  1  0
 17 70  1  0
 21 71  1  0
 21 72  1  0
 21 73  1  0
 22 74  1  0
 23 75  1  0
 23 76  1  0
 24 77  1  0
 24 78  1  0
 26 79  1  0
 26 80  1  0
 26 81  1  0
 27 82  1  0
 29 83  1  0
 31 84  1  0
 32 85  1  0
 32 86  1  0
 33 87  1  0
 34 88  1  0
 35 89  1  0
 36 90  1  0
 37 91  1  0
 38 92  1  0
 39 93  1  0
 41 94  1  0
 42 95  1  0
 44 96  1  0
 47 97  1  0
 50 98  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Nomilinate 17-glucoside	Generator
5-[1-(Acetyloxy)-2-carboxyethyl]-2-[(furan-3-yl)({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})methyl]-6-(2-hydroxypropan-2-yl)-2,5,8a-trimethyl-8-oxo-octahydro-2H-spiro[naphthalene-1,2'-oxirane]-3'-carboxylate	HMDB

Chemical Formula

C₃₄H₄₈O₁₆

Average Molecular Weight

712.7353

Monoisotopic Molecular Weight

712.294235488

IUPAC Name

5-[1-(acetyloxy)-2-carboxyethyl]-2-[furan-3-yl({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})methyl]-6-(2-hydroxypropan-2-yl)-2,5,8a-trimethyl-8-oxo-octahydro-2H-spiro[naphthalene-1,2'-oxirane]-3'-carboxylic acid

Traditional Name

5-[1-(acetyloxy)-2-carboxyethyl]-2-[furan-3-yl({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})methyl]-6-(2-hydroxypropan-2-yl)-2,5,8a-trimethyl-8-oxo-tetrahydro-3H-spiro[naphthalene-1,2'-oxirane]-3'-carboxylic acid

CAS Registry Number

113301-65-8

SMILES

CC(=O)OC(CC(O)=O)C1(C)C(CC(=O)C2(C)C1CCC(C)(C(OC1OC(CO)C(O)C(O)C1O)C1=COC=C1)C21OC1C(O)=O)C(C)(C)O

InChI Identifier

InChI=1S/C34H48O16/c1-15(36)47-21(12-22(38)39)32(5)18-7-9-31(4,34(27(50-34)28(43)44)33(18,6)20(37)11-19(32)30(2,3)45)26(16-8-10-46-14-16)49-29-25(42)24(41)23(40)17(13-35)48-29/h8,10,14,17-19,21,23-27,29,35,40-42,45H,7,9,11-13H2,1-6H3,(H,38,39)(H,43,44)

InChI Key

MUZNNCNJBAPYJF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic 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.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Saccharolipids

Sub Class

Not Available

Direct Parent

Saccharolipids

Alternative Parents

Substituents

Saccharolipid
Terpene glycoside
Sesquiterpenoid
Glycosyl compound
O-glycosyl compound
Carbocyclic fatty acid
Tricarboxylic acid or derivatives
Hydroxy fatty acid
Monosaccharide
Oxane
Oxirane carboxylic acid
Oxirane carboxylic acid or derivatives
Fatty acyl
Tertiary alcohol
Furan
Heteroaromatic compound
Secondary alcohol
Carboxylic acid ester
Ketone
Polyol
Oxacycle
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Oxirane
Ether
Organoheterocyclic compound
Acetal
Organic oxygen compound
Alcohol
Primary alcohol
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037892)

Source

Endogenous

Endogenous (HMDB: HMDB0037892)

Plant

Plant (HMDB: HMDB0037892)

Animal

Animal (HMDB: HMDB0037892)

Exogenous

Food

Food (HMDB: HMDB0037892)

Fruit

Citrus

Citrus (FooDB: FOOD00859)

Exogenous (HMDB: HMDB0037892)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0037892)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0037892)

Lipid metabolism pathway (HMDB: HMDB0037892)

Biochemical process

Lipid transport (HMDB: HMDB0037892)

Role

Biological role

Energy source (HMDB: HMDB0037892)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0037892)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	250 - 252 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.85 g/L	ALOGPS
logP	1.12	ALOGPS
logP	-0.082	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	3.68	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	263.25 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	165 m³·mol⁻¹	ChemAxon
Polarizability	70.21 Å³	ChemAxon
Number of Rings	5	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
DarkChem	[M+H]+	259.111	31661259
DarkChem	[M-H]-	242.528	31661259
DeepCCS	[M-2H]-	282.489	30932474
DeepCCS	[M+Na]+	257.337	30932474
AllCCS	[M+H]+	247.7	32859911
AllCCS	[M+H-H2O]+	247.2	32859911
AllCCS	[M+NH4]+	248.1	32859911
AllCCS	[M+Na]+	248.2	32859911
AllCCS	[M-H]-	249.5	32859911
AllCCS	[M+Na-2H]-	253.5	32859911
AllCCS	[M+HCOO]-	258.0	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	5.75 minutes	32390414
Predicted by Siyang on May 30, 2022	13.024 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	6.07 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	119.4 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2437.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	159.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	156.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	162.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	105.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	425.6 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	588.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	220.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	858.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	466.6 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1446.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	359.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	368.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	206.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	194.3 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	44.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Nomilinic acid 17-glucoside	CC(=O)OC(CC(O)=O)C1(C)C(CC(=O)C2(C)C1CCC(C)(C(OC1OC(CO)C(O)C(O)C1O)C1=COC=C1)C21OC1C(O)=O)C(C)(C)O	4358.5	Standard polar	33892256
Nomilinic acid 17-glucoside	CC(=O)OC(CC(O)=O)C1(C)C(CC(=O)C2(C)C1CCC(C)(C(OC1OC(CO)C(O)C(O)C1O)C1=COC=C1)C21OC1C(O)=O)C(C)(C)O	4164.2	Standard non polar	33892256
Nomilinic acid 17-glucoside	CC(=O)OC(CC(O)=O)C1(C)C(CC(=O)C2(C)C1CCC(C)(C(OC1OC(CO)C(O)C(O)C1O)C1=COC=C1)C21OC1C(O)=O)C(C)(C)O	4984.0	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 - Nomilinic acid 17-glucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-9610217000-21a9a7e28fc1c23848c0	2017-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nomilinic acid 17-glucoside GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nomilinic acid 17-glucoside GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nomilinic acid 17-glucoside GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nomilinic acid 17-glucoside GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nomilinic acid 17-glucoside GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nomilinic acid 17-glucoside GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nomilinic acid 17-glucoside GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nomilinic acid 17-glucoside GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nomilinic acid 17-glucoside GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nomilinic acid 17-glucoside GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nomilinic acid 17-glucoside GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nomilinic acid 17-glucoside GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nomilinic acid 17-glucoside GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nomilinic acid 17-glucoside GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nomilinic acid 17-glucoside GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nomilinic acid 17-glucoside GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nomilinic acid 17-glucoside GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nomilinic acid 17-glucoside GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nomilinic acid 17-glucoside GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nomilinic acid 17-glucoside GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nomilinic acid 17-glucoside GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nomilinic acid 17-glucoside GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nomilinic acid 17-glucoside GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nomilinic acid 17-glucoside GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nomilinic acid 17-glucoside 10V, Positive-QTOF	splash10-0f9t-0000059100-6a553ff5eac9f7058757	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nomilinic acid 17-glucoside 20V, Positive-QTOF	splash10-0f89-0100293000-1cf581db2f6f131772c6	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nomilinic acid 17-glucoside 40V, Positive-QTOF	splash10-000x-4700892000-3676accb4a8408361cf4	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nomilinic acid 17-glucoside 10V, Negative-QTOF	splash10-03xv-1000049200-1c25790a546b8ae0dbf6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nomilinic acid 17-glucoside 20V, Negative-QTOF	splash10-0002-3100289000-b5041147a2e7f4e79273	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nomilinic acid 17-glucoside 40V, Negative-QTOF	splash10-0pba-3000290000-9a290b494ef826b7ad40	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nomilinic acid 17-glucoside 10V, Positive-QTOF	splash10-03di-0000496200-c0f1d9c4f191e0002bd6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nomilinic acid 17-glucoside 20V, Positive-QTOF	splash10-0o71-0000098300-cfa60e3d60b76823f2e7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nomilinic acid 17-glucoside 40V, Positive-QTOF	splash10-06rj-4100796100-0e02f2c71cb497d73c56	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nomilinic acid 17-glucoside 10V, Negative-QTOF	splash10-08fs-0000009300-44eaf156d538c8ba3db4	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nomilinic acid 17-glucoside 20V, Negative-QTOF	splash10-0a4i-9000000000-5ccfd243d40cb7c64bfa	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nomilinic acid 17-glucoside 40V, Negative-QTOF	splash10-0a4l-9000110000-d9e1bcca67c8d0384992	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB017046

KNApSAcK ID

C00056863

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

73066469

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Nomilinic acid 17-glucoside (HMDB0037892)

MOL for HMDB0037892 (Nomilinic acid 17-glucoside)

3D MOL for HMDB0037892 (Nomilinic acid 17-glucoside)

3D SDF for HMDB0037892 (Nomilinic acid 17-glucoside)

3D-SDF for HMDB0037892 (Nomilinic acid 17-glucoside)

PDB for HMDB0037892 (Nomilinic acid 17-glucoside)

3D PDB for HMDB0037892 (Nomilinic acid 17-glucoside)

SMILES for HMDB0037892 (Nomilinic acid 17-glucoside)

INCHI for HMDB0037892 (Nomilinic acid 17-glucoside)

Structure for HMDB0037892 (Nomilinic acid 17-glucoside)

3D Structure for HMDB0037892 (Nomilinic acid 17-glucoside)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra