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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:47:00 UTC

Update Date

2022-03-07 02:53:12 UTC

HMDB ID

HMDB0031983

Secondary Accession Numbers

HMDB31983

Metabolite Identification

Common Name

Lucyobroside

Description

Lucyobroside belongs to the class of organic compounds known as glycosphingolipids. These are sphingolipids containing a saccharide moiety glycosidically attached to the sphingoid base. Although saccharide moieties are mostly O-glycosidically linked to the ceramide moiety, other sphingolipids with glycosidic bonds of other types (e.g. S-,C-, or N-type) has been reported. Based on a literature review a significant number of articles have been published on Lucyobroside.

Structure

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


  Mrv0541 05061306162D          

 49 49  0  0  0  0            999 V2000
   30.7223    3.7125    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
   30.0078    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2933    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5788    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8644    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1499    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4354    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 14  1  0  0  0  0
 20 18  2  0  0  0  0
 21 20  1  0  0  0  0
 22 19  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  2  0  0  0  0
 28 26  1  0  0  0  0
 31 30  1  0  0  0  0
 32 27  1  0  0  0  0
 32 31  1  0  0  0  0
 33 28  1  0  0  0  0
 34 29  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  1  0  0  0  0
 37 36  1  0  0  0  0
 38 33  1  0  0  0  0
 39 37  1  0  0  0  0
 40 31  1  0  0  0  0
 40 38  2  0  0  0  0
 41 29  1  0  0  0  0
 42 32  1  0  0  0  0
 43 33  1  0  0  0  0
 44 35  1  0  0  0  0
 45 36  1  0  0  0  0
 46 37  1  0  0  0  0
 47 38  1  0  0  0  0
 48 30  1  0  0  0  0
 48 39  1  0  0  0  0
 49 34  1  0  0  0  0
 49 39  1  0  0  0  0
M  END

HMDB0031983
     RDKit          3D
Lucyobroside
122122  0  0  0  0  0  0  0  0999 V2000
   13.2708    3.6326    1.6583 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2413    3.1070    0.6685 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9203    3.0408    1.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8141    2.5242    0.4875 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1142    1.1425   -0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0172    0.6538   -0.9202 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7214    0.5989   -0.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5894    0.0840   -1.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4142    0.9977   -2.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0482    2.3901   -1.9085 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7233    2.6287   -1.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7582    1.7422   -1.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4459    2.1606   -0.5356 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2757    1.9106   -1.4206 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9517    0.5226   -1.7359 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5282   -0.5693   -1.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0927   -1.9143   -1.6923 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1923   -2.8208   -1.6318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0416   -2.4705   -0.8329 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5329   -2.8705    0.4608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2031   -3.6246    1.3171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5800   -4.8662    0.8936 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0656   -5.8793    1.6636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6847   -7.0512    1.6268 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2832   -8.1970    1.8509 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2502   -8.1975    0.8529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3626   -7.2596    0.3021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4840   -7.3448   -0.7524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4356   -6.2153    0.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4842   -5.7178   -1.1794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0661   -5.0357    1.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7112   -3.8790    0.6736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1990   -1.6663   -0.8394 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5453   -0.7346   -0.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7045   -0.3986    0.9577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8696   -0.0257   -0.3062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4509   -0.6354   -1.4455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5505    1.3852   -0.5824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5650    2.3978   -0.8624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5372    2.7954    0.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4967    1.8054    0.6609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3812    1.2093   -0.4064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2342    2.2167   -1.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1779    2.9726   -0.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0945    1.9932    0.4644 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0419    2.7117    1.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8913    3.6861    0.6229 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8648    4.3959    1.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7506    3.3654    2.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8660    4.5166    2.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4596    2.7952    2.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2031    3.8140    1.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6051    2.1269    0.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1536    3.7568   -0.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9787    2.3703    2.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6466    4.0589    1.7099 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6469    3.1859   -0.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8836    2.5368    1.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0420    1.2018   -0.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2617    0.4415    0.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2721   -0.3769   -1.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9929    1.3591   -1.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8499   -0.1140    0.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3793    1.5723    0.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9072   -0.9311   -1.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6785   -0.0454   -0.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3382    0.9324   -2.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6253    0.5069   -2.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0732    2.9987   -2.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7965    2.8869   -1.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4570    3.6547   -0.9997 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9270    0.7466   -1.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4931    3.2308   -0.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3524    1.6181    0.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3742    2.4178   -0.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4759    2.4295   -2.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1081    0.3981   -2.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3198   -0.4875   -0.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8022   -1.8856   -2.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9866   -2.2501   -1.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3235   -3.4327   -1.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4611   -3.4816    0.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9632   -2.0148    1.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2846   -5.1118   -0.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3833   -7.0593    2.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7479   -8.1349    2.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2904   -9.1536    1.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3325   -9.0818    0.4588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8832   -8.2514    0.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8655   -7.9456   -1.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4163   -6.5653    0.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3572   -6.4669   -1.8185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3255   -5.3033    2.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6701   -4.0861    0.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4827    0.5488    1.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5384   -0.2605    0.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0317   -1.4895   -1.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8858    1.7294    0.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7746    1.4518   -1.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1561    2.1170   -1.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0488    3.3809   -1.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1326    3.6869   -0.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9971    3.2568    1.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2077    2.3048    1.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0436    1.0214    1.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6681    0.8261   -1.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9482    0.3741    0.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6287    2.8718   -1.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8895    1.6337   -1.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6484    3.5882    0.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7565    3.7004   -0.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4565    1.2776    1.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6544    1.4671   -0.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4991    3.2550    2.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7224    2.0087    1.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4642    3.2021   -0.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061306162D          

 49 49  0  0  0  0            999 V2000
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   28.5788    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8644    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1499    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4354    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  1  1  0  0  0  0
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 37 36  1  0  0  0  0
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 39 37  1  0  0  0  0
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 49 34  1  0  0  0  0
 49 39  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031983

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCC(O)C(\O)=N\C(COC1OC(CO)C(O)C(O)C1O)C(O)\C=C\CC\C=C\CCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C39H73NO9/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-32(42)31(30-48-39-37(46)36(45)35(44)34(29-41)49-39)40-38(47)33(43)28-26-24-22-19-14-12-10-8-6-4-2/h18,20,25,27,31-37,39,41-46H,3-17,19,21-24,26,28-30H2,1-2H3,(H,40,47)/b20-18+,27-25+

> <INCHI_KEY>
ILIBLZKROFPFRG-OQHYMBEVSA-N

> <FORMULA>
C39H73NO9

> <MOLECULAR_WEIGHT>
699.9982

> <EXACT_MASS>
699.528532939

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
86.24017256774326

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(Z)-2-hydroxy-N-[(4E,8E)-3-hydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}nonadeca-4,8-dien-2-yl]tetradecimidic acid

> <ALOGPS_LOGP>
6.47

> <JCHEM_LOGP>
8.236567382666667

> <ALOGPS_LOGS>
-5.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.203428585473583

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.537701409679352

> <JCHEM_PKA_STRONGEST_BASIC>
1.815812783268674

> <JCHEM_POLAR_SURFACE_AREA>
172.42999999999998

> <JCHEM_REFRACTIVITY>
196.71850000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
31

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.12e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(Z)-2-hydroxy-N-[(4E,8E)-3-hydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}nonadeca-4,8-dien-2-yl]tetradecimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031983
     RDKit          3D
Lucyobroside
122122  0  0  0  0  0  0  0  0999 V2000
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    4.7233    2.6287   -1.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7582    1.7422   -1.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6253    0.5069   -2.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0732    2.9987   -2.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7965    2.8869   -1.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4570    3.6547   -0.9997 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9270    0.7466   -1.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4931    3.2308   -0.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3524    1.6181    0.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3742    2.4178   -0.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4759    2.4295   -2.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1081    0.3981   -2.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3198   -0.4875   -0.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8022   -1.8856   -2.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9866   -2.2501   -1.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3235   -3.4327   -1.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4611   -3.4816    0.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9632   -2.0148    1.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2846   -5.1118   -0.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3833   -7.0593    2.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7479   -8.1349    2.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2904   -9.1536    1.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3325   -9.0818    0.4588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8832   -8.2514    0.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8655   -7.9456   -1.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4163   -6.5653    0.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3572   -6.4669   -1.8185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3255   -5.3033    2.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6701   -4.0861    0.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4827    0.5488    1.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5384   -0.2605    0.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0317   -1.4895   -1.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8858    1.7294    0.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7746    1.4518   -1.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1561    2.1170   -1.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0488    3.3809   -1.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1326    3.6869   -0.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9971    3.2568    1.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2077    2.3048    1.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0436    1.0214    1.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6681    0.8261   -1.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9482    0.3741    0.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6287    2.8718   -1.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8895    1.6337   -1.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6484    3.5882    0.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7565    3.7004   -0.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4565    1.2776    1.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6544    1.4671   -0.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4991    3.2550    2.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7224    2.0087    1.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4642    3.2021   -0.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2408    4.5083    0.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4447    5.1009    0.9285 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2610    4.9592    2.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4191    3.2533    3.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7922    3.7655    2.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7110    2.3862    1.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
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 49122  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      57.348   6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.671   6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      56.015   7.700   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.004   7.700   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      54.681   6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.338   6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      53.347   7.700   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      18.672   7.700   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      52.014   6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      20.005   6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      50.680   7.700   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      21.339   7.700   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      49.346   6.930   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      22.673   6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      48.013   7.700   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      46.679   6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      45.345   7.700   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      44.011   6.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      24.006   7.700   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      42.678   7.700   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      41.344   6.930   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      25.340   6.930   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      40.010   7.700   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      26.674   7.700   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      38.677   6.930   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      28.007   6.930   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      37.343   7.700   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      29.341   7.700   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      36.009  14.630   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      34.676   9.240   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      34.676   7.700   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      36.009   6.930   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      30.675   6.930   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      34.676  13.860   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      33.342  14.630   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      32.008  13.860   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      32.008  12.320   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      32.008   7.700   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      33.342  11.550   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0      33.342   6.930   0.000  0.00  0.00           N+0
HETATM   41  O   UNK     0      37.343  13.860   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      36.009   5.390   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      30.675   5.390   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      33.342  16.170   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      30.675  14.630   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      30.675  11.550   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      32.008   9.240   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      33.342  10.010   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      34.676  12.320   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   13                                                       
CONECT   12   10   14                                                       
CONECT   13   11   15                                                       
CONECT   14   12   19                                                       
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   20                                                       
CONECT   19   14   22                                                       
CONECT   20   18   21                                                       
CONECT   21   20   23                                                       
CONECT   22   19   24                                                       
CONECT   23   21   25                                                       
CONECT   24   22   26                                                       
CONECT   25   23   27                                                       
CONECT   26   24   28                                                       
CONECT   27   25   32                                                       
CONECT   28   26   33                                                       
CONECT   29   34   41                                                       
CONECT   30   31   48                                                       
CONECT   31   30   32   40                                                  
CONECT   32   27   31   42                                                  
CONECT   33   28   38   43                                                  
CONECT   34   29   35   49                                                  
CONECT   35   34   36   44                                                  
CONECT   36   35   37   45                                                  
CONECT   37   36   39   46                                                  
CONECT   38   33   40   47                                                  
CONECT   39   37   48   49                                                  
CONECT   40   31   38                                                       
CONECT   41   29                                                            
CONECT   42   32                                                            
CONECT   43   33                                                            
CONECT   44   35                                                            
CONECT   45   36                                                            
CONECT   46   37                                                            
CONECT   47   38                                                            
CONECT   48   30   39                                                       
CONECT   49   34   39                                                       
MASTER        0    0    0    0    0    0    0    0   49    0   98    0
END

COMPND    HMDB0031983
HETATM    1  C1  UNL     1      13.271   3.633   1.658  1.00  0.00           C  
HETATM    2  C2  UNL     1      12.241   3.107   0.668  1.00  0.00           C  
HETATM    3  C3  UNL     1      10.920   3.041   1.390  1.00  0.00           C  
HETATM    4  C4  UNL     1       9.814   2.524   0.487  1.00  0.00           C  
HETATM    5  C5  UNL     1      10.114   1.142  -0.021  1.00  0.00           C  
HETATM    6  C6  UNL     1       9.017   0.654  -0.920  1.00  0.00           C  
HETATM    7  C7  UNL     1       7.721   0.599  -0.174  1.00  0.00           C  
HETATM    8  C8  UNL     1       6.589   0.084  -1.068  1.00  0.00           C  
HETATM    9  C9  UNL     1       6.414   0.998  -2.244  1.00  0.00           C  
HETATM   10  C10 UNL     1       6.048   2.390  -1.908  1.00  0.00           C  
HETATM   11  C11 UNL     1       4.723   2.629  -1.334  1.00  0.00           C  
HETATM   12  C12 UNL     1       3.758   1.742  -1.151  1.00  0.00           C  
HETATM   13  C13 UNL     1       2.446   2.161  -0.536  1.00  0.00           C  
HETATM   14  C14 UNL     1       1.276   1.911  -1.421  1.00  0.00           C  
HETATM   15  C15 UNL     1       0.952   0.523  -1.736  1.00  0.00           C  
HETATM   16  C16 UNL     1       1.528  -0.569  -1.276  1.00  0.00           C  
HETATM   17  C17 UNL     1       1.093  -1.914  -1.692  1.00  0.00           C  
HETATM   18  O1  UNL     1       2.192  -2.821  -1.632  1.00  0.00           O  
HETATM   19  C18 UNL     1      -0.042  -2.470  -0.833  1.00  0.00           C  
HETATM   20  C19 UNL     1       0.533  -2.871   0.461  1.00  0.00           C  
HETATM   21  O2  UNL     1      -0.203  -3.625   1.317  1.00  0.00           O  
HETATM   22  C20 UNL     1      -0.580  -4.866   0.894  1.00  0.00           C  
HETATM   23  O3  UNL     1       0.066  -5.879   1.664  1.00  0.00           O  
HETATM   24  C21 UNL     1      -0.685  -7.051   1.627  1.00  0.00           C  
HETATM   25  C22 UNL     1       0.283  -8.197   1.851  1.00  0.00           C  
HETATM   26  O4  UNL     1       1.250  -8.197   0.853  1.00  0.00           O  
HETATM   27  C23 UNL     1      -1.363  -7.260   0.302  1.00  0.00           C  
HETATM   28  O5  UNL     1      -0.484  -7.345  -0.752  1.00  0.00           O  
HETATM   29  C24 UNL     1      -2.436  -6.215   0.125  1.00  0.00           C  
HETATM   30  O6  UNL     1      -2.484  -5.718  -1.179  1.00  0.00           O  
HETATM   31  C25 UNL     1      -2.066  -5.036   1.025  1.00  0.00           C  
HETATM   32  O7  UNL     1      -2.711  -3.879   0.674  1.00  0.00           O  
HETATM   33  N1  UNL     1      -1.199  -1.666  -0.839  1.00  0.00           N  
HETATM   34  C26 UNL     1      -1.545  -0.735  -0.070  1.00  0.00           C  
HETATM   35  O8  UNL     1      -0.704  -0.399   0.958  1.00  0.00           O  
HETATM   36  C27 UNL     1      -2.870  -0.026  -0.306  1.00  0.00           C  
HETATM   37  O9  UNL     1      -3.451  -0.635  -1.445  1.00  0.00           O  
HETATM   38  C28 UNL     1      -2.551   1.385  -0.582  1.00  0.00           C  
HETATM   39  C29 UNL     1      -3.565   2.398  -0.862  1.00  0.00           C  
HETATM   40  C30 UNL     1      -4.537   2.795   0.160  1.00  0.00           C  
HETATM   41  C31 UNL     1      -5.497   1.805   0.661  1.00  0.00           C  
HETATM   42  C32 UNL     1      -6.381   1.209  -0.406  1.00  0.00           C  
HETATM   43  C33 UNL     1      -7.234   2.217  -1.118  1.00  0.00           C  
HETATM   44  C34 UNL     1      -8.178   2.973  -0.206  1.00  0.00           C  
HETATM   45  C35 UNL     1      -9.094   1.993   0.464  1.00  0.00           C  
HETATM   46  C36 UNL     1     -10.042   2.712   1.378  1.00  0.00           C  
HETATM   47  C37 UNL     1     -10.891   3.686   0.623  1.00  0.00           C  
HETATM   48  C38 UNL     1     -11.865   4.396   1.568  1.00  0.00           C  
HETATM   49  C39 UNL     1     -12.751   3.365   2.216  1.00  0.00           C  
HETATM   50  H1  UNL     1      12.866   4.517   2.165  1.00  0.00           H  
HETATM   51  H2  UNL     1      13.460   2.795   2.389  1.00  0.00           H  
HETATM   52  H3  UNL     1      14.203   3.814   1.103  1.00  0.00           H  
HETATM   53  H4  UNL     1      12.605   2.127   0.340  1.00  0.00           H  
HETATM   54  H5  UNL     1      12.154   3.757  -0.216  1.00  0.00           H  
HETATM   55  H6  UNL     1      10.979   2.370   2.267  1.00  0.00           H  
HETATM   56  H7  UNL     1      10.647   4.059   1.710  1.00  0.00           H  
HETATM   57  H8  UNL     1       9.647   3.186  -0.383  1.00  0.00           H  
HETATM   58  H9  UNL     1       8.884   2.537   1.112  1.00  0.00           H  
HETATM   59  H10 UNL     1      11.042   1.202  -0.658  1.00  0.00           H  
HETATM   60  H11 UNL     1      10.262   0.442   0.827  1.00  0.00           H  
HETATM   61  H12 UNL     1       9.272  -0.377  -1.257  1.00  0.00           H  
HETATM   62  H13 UNL     1       8.993   1.359  -1.786  1.00  0.00           H  
HETATM   63  H14 UNL     1       7.850  -0.114   0.665  1.00  0.00           H  
HETATM   64  H15 UNL     1       7.379   1.572   0.207  1.00  0.00           H  
HETATM   65  H16 UNL     1       6.907  -0.931  -1.420  1.00  0.00           H  
HETATM   66  H17 UNL     1       5.679  -0.045  -0.496  1.00  0.00           H  
HETATM   67  H18 UNL     1       7.338   0.932  -2.865  1.00  0.00           H  
HETATM   68  H19 UNL     1       5.625   0.507  -2.901  1.00  0.00           H  
HETATM   69  H20 UNL     1       6.073   2.999  -2.871  1.00  0.00           H  
HETATM   70  H21 UNL     1       6.796   2.887  -1.237  1.00  0.00           H  
HETATM   71  H22 UNL     1       4.457   3.655  -1.000  1.00  0.00           H  
HETATM   72  H23 UNL     1       3.927   0.747  -1.490  1.00  0.00           H  
HETATM   73  H24 UNL     1       2.493   3.231  -0.251  1.00  0.00           H  
HETATM   74  H25 UNL     1       2.352   1.618   0.443  1.00  0.00           H  
HETATM   75  H26 UNL     1       0.374   2.418  -0.961  1.00  0.00           H  
HETATM   76  H27 UNL     1       1.476   2.430  -2.407  1.00  0.00           H  
HETATM   77  H28 UNL     1       0.108   0.398  -2.462  1.00  0.00           H  
HETATM   78  H29 UNL     1       2.320  -0.487  -0.559  1.00  0.00           H  
HETATM   79  H30 UNL     1       0.802  -1.886  -2.761  1.00  0.00           H  
HETATM   80  H31 UNL     1       2.987  -2.250  -1.779  1.00  0.00           H  
HETATM   81  H32 UNL     1      -0.323  -3.433  -1.369  1.00  0.00           H  
HETATM   82  H33 UNL     1       1.461  -3.482   0.226  1.00  0.00           H  
HETATM   83  H34 UNL     1       0.963  -2.015   1.052  1.00  0.00           H  
HETATM   84  H35 UNL     1      -0.285  -5.112  -0.136  1.00  0.00           H  
HETATM   85  H36 UNL     1      -1.383  -7.059   2.465  1.00  0.00           H  
HETATM   86  H37 UNL     1       0.748  -8.135   2.865  1.00  0.00           H  
HETATM   87  H38 UNL     1      -0.290  -9.154   1.782  1.00  0.00           H  
HETATM   88  H39 UNL     1       1.333  -9.082   0.459  1.00  0.00           H  
HETATM   89  H40 UNL     1      -1.883  -8.251   0.368  1.00  0.00           H  
HETATM   90  H41 UNL     1      -0.866  -7.946  -1.441  1.00  0.00           H  
HETATM   91  H42 UNL     1      -3.416  -6.565   0.463  1.00  0.00           H  
HETATM   92  H43 UNL     1      -2.357  -6.467  -1.819  1.00  0.00           H  
HETATM   93  H44 UNL     1      -2.326  -5.303   2.075  1.00  0.00           H  
HETATM   94  H45 UNL     1      -3.670  -4.086   0.527  1.00  0.00           H  
HETATM   95  H46 UNL     1      -0.483   0.549   1.206  1.00  0.00           H  
HETATM   96  H47 UNL     1      -3.538  -0.261   0.520  1.00  0.00           H  
HETATM   97  H48 UNL     1      -3.032  -1.490  -1.656  1.00  0.00           H  
HETATM   98  H49 UNL     1      -1.886   1.729   0.292  1.00  0.00           H  
HETATM   99  H50 UNL     1      -1.775   1.452  -1.441  1.00  0.00           H  
HETATM  100  H51 UNL     1      -4.156   2.117  -1.806  1.00  0.00           H  
HETATM  101  H52 UNL     1      -3.049   3.381  -1.209  1.00  0.00           H  
HETATM  102  H53 UNL     1      -5.133   3.687  -0.266  1.00  0.00           H  
HETATM  103  H54 UNL     1      -3.997   3.257   1.072  1.00  0.00           H  
HETATM  104  H55 UNL     1      -6.208   2.305   1.430  1.00  0.00           H  
HETATM  105  H56 UNL     1      -5.044   1.021   1.255  1.00  0.00           H  
HETATM  106  H57 UNL     1      -5.668   0.826  -1.196  1.00  0.00           H  
HETATM  107  H58 UNL     1      -6.948   0.374   0.028  1.00  0.00           H  
HETATM  108  H59 UNL     1      -6.629   2.872  -1.764  1.00  0.00           H  
HETATM  109  H60 UNL     1      -7.890   1.634  -1.816  1.00  0.00           H  
HETATM  110  H61 UNL     1      -7.648   3.588   0.547  1.00  0.00           H  
HETATM  111  H62 UNL     1      -8.756   3.700  -0.831  1.00  0.00           H  
HETATM  112  H63 UNL     1      -8.457   1.278   1.028  1.00  0.00           H  
HETATM  113  H64 UNL     1      -9.654   1.467  -0.339  1.00  0.00           H  
HETATM  114  H65 UNL     1      -9.499   3.255   2.186  1.00  0.00           H  
HETATM  115  H66 UNL     1     -10.722   2.009   1.911  1.00  0.00           H  
HETATM  116  H67 UNL     1     -11.464   3.202  -0.187  1.00  0.00           H  
HETATM  117  H68 UNL     1     -10.241   4.508   0.211  1.00  0.00           H  
HETATM  118  H69 UNL     1     -12.445   5.101   0.928  1.00  0.00           H  
HETATM  119  H70 UNL     1     -11.261   4.959   2.288  1.00  0.00           H  
HETATM  120  H71 UNL     1     -12.419   3.253   3.277  1.00  0.00           H  
HETATM  121  H72 UNL     1     -13.792   3.765   2.159  1.00  0.00           H  
HETATM  122  H73 UNL     1     -12.711   2.386   1.712  1.00  0.00           H  
CONECT    1    2   50   51   52
CONECT    2    3   53   54
CONECT    3    4   55   56
CONECT    4    5   57   58
CONECT    5    6   59   60
CONECT    6    7   61   62
CONECT    7    8   63   64
CONECT    8    9   65   66
CONECT    9   10   67   68
CONECT   10   11   69   70
CONECT   11   12   12   71
CONECT   12   13   72
CONECT   13   14   73   74
CONECT   14   15   75   76
CONECT   15   16   16   77
CONECT   16   17   78
CONECT   17   18   19   79
CONECT   18   80
CONECT   19   20   33   81
CONECT   20   21   82   83
CONECT   21   22
CONECT   22   23   31   84
CONECT   23   24
CONECT   24   25   27   85
CONECT   25   26   86   87
CONECT   26   88
CONECT   27   28   29   89
CONECT   28   90
CONECT   29   30   31   91
CONECT   30   92
CONECT   31   32   93
CONECT   32   94
CONECT   33   34   34
CONECT   34   35   36
CONECT   35   95
CONECT   36   37   38   96
CONECT   37   97
CONECT   38   39   98   99
CONECT   39   40  100  101
CONECT   40   41  102  103
CONECT   41   42  104  105
CONECT   42   43  106  107
CONECT   43   44  108  109
CONECT   44   45  110  111
CONECT   45   46  112  113
CONECT   46   47  114  115
CONECT   47   48  116  117
CONECT   48   49  118  119
CONECT   49  120  121  122
END

HMDB0031983
     RDKit          3D
Lucyobroside
122122  0  0  0  0  0  0  0  0999 V2000
   13.2708    3.6326    1.6583 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2413    3.1070    0.6685 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9203    3.0408    1.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8141    2.5242    0.4875 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1142    1.1425   -0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0172    0.6538   -0.9202 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7214    0.5989   -0.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5894    0.0840   -1.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4142    0.9977   -2.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0482    2.3901   -1.9085 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7233    2.6287   -1.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7582    1.7422   -1.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4459    2.1606   -0.5356 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2757    1.9106   -1.4206 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9517    0.5226   -1.7359 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5282   -0.5693   -1.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0927   -1.9143   -1.6923 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1923   -2.8208   -1.6318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0416   -2.4705   -0.8329 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5329   -2.8705    0.4608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2031   -3.6246    1.3171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5800   -4.8662    0.8936 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0656   -5.8793    1.6636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6847   -7.0512    1.6268 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2832   -8.1970    1.8509 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2502   -8.1975    0.8529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3626   -7.2596    0.3021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4840   -7.3448   -0.7524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4356   -6.2153    0.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4842   -5.7178   -1.1794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0661   -5.0357    1.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7112   -3.8790    0.6736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1990   -1.6663   -0.8394 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5453   -0.7346   -0.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7045   -0.3986    0.9577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8696   -0.0257   -0.3062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4509   -0.6354   -1.4455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5505    1.3852   -0.5824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5650    2.3978   -0.8624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5372    2.7954    0.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4967    1.8054    0.6609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3812    1.2093   -0.4064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2342    2.2167   -1.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1779    2.9726   -0.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0945    1.9932    0.4644 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0419    2.7117    1.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8913    3.6861    0.6229 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8648    4.3959    1.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7506    3.3654    2.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8660    4.5166    2.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4596    2.7952    2.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2031    3.8140    1.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6051    2.1269    0.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1536    3.7568   -0.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9787    2.3703    2.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6466    4.0589    1.7099 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6469    3.1859   -0.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8836    2.5368    1.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0420    1.2018   -0.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2617    0.4415    0.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2721   -0.3769   -1.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9929    1.3591   -1.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8499   -0.1140    0.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3793    1.5723    0.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9072   -0.9311   -1.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6785   -0.0454   -0.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3382    0.9324   -2.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6253    0.5069   -2.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0732    2.9987   -2.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7965    2.8869   -1.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4570    3.6547   -0.9997 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9270    0.7466   -1.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4931    3.2308   -0.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3524    1.6181    0.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3742    2.4178   -0.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4759    2.4295   -2.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1081    0.3981   -2.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3198   -0.4875   -0.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8022   -1.8856   -2.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9866   -2.2501   -1.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3235   -3.4327   -1.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4611   -3.4816    0.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9632   -2.0148    1.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2846   -5.1118   -0.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3833   -7.0593    2.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7479   -8.1349    2.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2904   -9.1536    1.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3325   -9.0818    0.4588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8832   -8.2514    0.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8655   -7.9456   -1.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4163   -6.5653    0.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3572   -6.4669   -1.8185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3255   -5.3033    2.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6701   -4.0861    0.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4827    0.5488    1.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5384   -0.2605    0.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0317   -1.4895   -1.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8858    1.7294    0.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7746    1.4518   -1.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1561    2.1170   -1.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0488    3.3809   -1.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1326    3.6869   -0.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9971    3.2568    1.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2077    2.3048    1.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0436    1.0214    1.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6681    0.8261   -1.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9482    0.3741    0.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6287    2.8718   -1.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8895    1.6337   -1.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6484    3.5882    0.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7565    3.7004   -0.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4565    1.2776    1.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6544    1.4671   -0.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4991    3.2550    2.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7224    2.0087    1.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4642    3.2021   -0.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2408    4.5083    0.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4447    5.1009    0.9285 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2610    4.9592    2.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4191    3.2533    3.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7922    3.7655    2.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7110    2.3862    1.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 45112  1  0
 45113  1  0
 46114  1  0
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 47117  1  0
 48118  1  0
 48119  1  0
 49120  1  0
 49121  1  0
 49122  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Hydroxy-N-[(4E,8E)-3-hydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}nonadeca-4,8-dien-2-yl]tetradecanimidate	HMDB

Chemical Formula

C₃₉H₇₃NO₉

Average Molecular Weight

699.9982

Monoisotopic Molecular Weight

699.528532939

IUPAC Name

(Z)-2-hydroxy-N-[(4E,8E)-3-hydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}nonadeca-4,8-dien-2-yl]tetradecimidic acid

Traditional Name

(Z)-2-hydroxy-N-[(4E,8E)-3-hydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}nonadeca-4,8-dien-2-yl]tetradecimidic acid

CAS Registry Number

189272-90-0

SMILES

CCCCCCCCCCCCC(O)C(\O)=N\C(COC1OC(CO)C(O)C(O)C1O)C(O)\C=C\CC\C=C\CCCCCCCCCC

InChI Identifier

InChI=1S/C39H73NO9/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-32(42)31(30-48-39-37(46)36(45)35(44)34(29-41)49-39)40-38(47)33(43)28-26-24-22-19-14-12-10-8-6-4-2/h18,20,25,27,31-37,39,41-46H,3-17,19,21-24,26,28-30H2,1-2H3,(H,40,47)/b20-18+,27-25+

InChI Key

ILIBLZKROFPFRG-OQHYMBEVSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as glycosphingolipids. These are sphingolipids containing a saccharide moiety glycosidically attached to the sphingoid base. Although saccharide moieties are mostly O-glycosidically linked to the ceramide moiety, other sphingolipids with glycosidic bonds of other types (e.G. S-,C-, or N-type) has been reported.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Sphingolipids

Sub Class

Glycosphingolipids

Direct Parent

Glycosphingolipids

Alternative Parents

Substituents

Glycosphingolipid
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Monosaccharide
Fatty acyl
Oxane
Secondary alcohol
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organoheterocyclic compound
Carboximidic acid
Carboximidic acid derivative
Oxacycle
Acetal
Polyol
Hydrocarbon derivative
Organic nitrogen compound
Organic oxygen compound
Alcohol
Organonitrogen compound
Organooxygen compound
Organopnictogen compound
Primary alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Organoleptic effect

Touch

Smooth (HMDB: HMDB0031983)

Disposition

Biological location

Cell membrane (HMDB: HMDB0031983)

Cellular substructure

Organelle

Endosome

Endosome (HMDB: HMDB0031983)

Extracellular (HMDB: HMDB0031983)
Membrane (HMDB: HMDB0031983)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031983)

Source

Endogenous

Endogenous (HMDB: HMDB0031983)

Plant

Plant (HMDB: HMDB0031983)

Animal

Animal (HMDB: HMDB0031983)

Exogenous

Food

Food (HMDB: HMDB0031983)

Fruit

Fruits (FooDB: FOOD00871)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0031983)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0031983)

Cellular process

Cell signaling (HMDB: HMDB0031983)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0031983)

Role

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	140 - 142 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	2.9e-05 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0041 g/L	ALOGPS
logP	6.47	ALOGPS
logP	8.24	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	5.54	ChemAxon
pKa (Strongest Basic)	1.82	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	172.43 Å²	ChemAxon
Rotatable Bond Count	31	ChemAxon
Refractivity	196.72 m³·mol⁻¹	ChemAxon
Polarizability	86.24 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	271.71	31661259
DarkChem	[M-H]-	265.442	31661259
DeepCCS	[M+H]+	280.236	30932474
DeepCCS	[M-H]-	277.973	30932474
DeepCCS	[M-2H]-	311.215	30932474
DeepCCS	[M+Na]+	286.149	30932474
AllCCS	[M+H]+	275.2	32859911
AllCCS	[M+H-H2O]+	274.9	32859911
AllCCS	[M+NH4]+	275.4	32859911
AllCCS	[M+Na]+	275.4	32859911
AllCCS	[M-H]-	266.6	32859911
AllCCS	[M+Na-2H]-	271.9	32859911
AllCCS	[M+HCOO]-	277.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Lucyobroside	CCCCCCCCCCCCC(O)C(\O)=N\C(COC1OC(CO)C(O)C(O)C1O)C(O)\C=C\CC\C=C\CCCCCCCCCC	3918.9	Standard polar	33892256
Lucyobroside	CCCCCCCCCCCCC(O)C(\O)=N\C(COC1OC(CO)C(O)C(O)C1O)C(O)\C=C\CC\C=C\CCCCCCCCCC	4578.5	Standard non polar	33892256
Lucyobroside	CCCCCCCCCCCCC(O)C(\O)=N\C(COC1OC(CO)C(O)C(O)C1O)C(O)\C=C\CC\C=C\CCCCCCCCCC	5110.8	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 - Lucyobroside GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lucyobroside GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lucyobroside GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lucyobroside GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lucyobroside GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lucyobroside GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lucyobroside GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lucyobroside GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lucyobroside GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lucyobroside GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lucyobroside GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lucyobroside GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lucyobroside GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lucyobroside GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lucyobroside GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lucyobroside GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lucyobroside GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lucyobroside GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lucyobroside GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lucyobroside GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lucyobroside GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lucyobroside GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lucyobroside GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lucyobroside GC-MS (TMS_2_17) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lucyobroside GC-MS (TMS_2_18) - 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 - Lucyobroside 10V, Positive-QTOF	splash10-0fl0-0210947200-161170649e3c8f33a886	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucyobroside 20V, Positive-QTOF	splash10-0229-0230393000-a166e3e841bf51e61304	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucyobroside 40V, Positive-QTOF	splash10-0h2f-3962501000-446f6292099124aa1c2e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucyobroside 10V, Negative-QTOF	splash10-0002-1530249000-660d4cb95f466bf5a7fa	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucyobroside 20V, Negative-QTOF	splash10-02ea-2930323000-e27324d30a5ed6b2087c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucyobroside 40V, Negative-QTOF	splash10-052f-9632000000-4827814ca2f5b8f9d94e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucyobroside 10V, Negative-QTOF	splash10-0002-0000109000-c4dadfcb837e3c53956d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucyobroside 20V, Negative-QTOF	splash10-0007-9210447000-3a8530fb34500aabf24d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucyobroside 40V, Negative-QTOF	splash10-0abc-9432201000-fcd191d3c38b42014e99	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucyobroside 10V, Positive-QTOF	splash10-0ul0-2100296600-20859e5496e9c65d0052	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucyobroside 20V, Positive-QTOF	splash10-0h9r-3203496200-157ff05bffbf0e344867	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucyobroside 40V, Positive-QTOF	splash10-006x-9464141000-7485f5f8a5990ff4e5ad	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB008676

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751236

PDB ID

Not Available

ChEBI ID

169916

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1829241

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 ]
Divecha N, Irvine RF: Phospholipid signaling. Cell. 1995 Jan 27;80(2):269-78. [PubMed:7834746 ]
Ghosh S, Strum JC, Bell RM: Lipid biochemistry: functions of glycerolipids and sphingolipids in cellular signaling. FASEB J. 1997 Jan;11(1):45-50. [PubMed:9034165 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Cevc, Gregor (1993). Phospholipids Handbook. Marcel Dekker.
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Lucyobroside (HMDB0031983)

MOL for HMDB0031983 (Lucyobroside)

3D MOL for HMDB0031983 (Lucyobroside)

3D SDF for HMDB0031983 (Lucyobroside)

3D-SDF for HMDB0031983 (Lucyobroside)

PDB for HMDB0031983 (Lucyobroside)

3D PDB for HMDB0031983 (Lucyobroside)

SMILES for HMDB0031983 (Lucyobroside)

INCHI for HMDB0031983 (Lucyobroside)

Structure for HMDB0031983 (Lucyobroside)

3D Structure for HMDB0031983 (Lucyobroside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra