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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:49:00 UTC

Update Date

2022-03-07 02:56:32 UTC

HMDB ID

HMDB0040283

Secondary Accession Numbers

HMDB40283

Metabolite Identification

Common Name

(8R,8'R)-Secoisolariciresinol 9,9'-bis-[4-carboxy-3-hydroxy-3-methylbutanoyl-(->6)-glucoside]

Description

(8R,8'R)-Secoisolariciresinol 9,9'-bis-[4-carboxy-3-hydroxy-3-methylbutanoyl-(->6)-glucoside] belongs to the class of organic compounds known as lignan glycosides. These are aromatic polycyclic compounds containing a carbohydrate component glycosidically linked to a lignan moiety. They include 1-aryltetralin lactones (8R,8'R)-Secoisolariciresinol 9,9'-bis-[4-carboxy-3-hydroxy-3-methylbutanoyl-(->6)-glucoside] has been detected, but not quantified in, several different foods, such as robusta coffees (Coffea canephora), fats and oils, coffee and coffee products, black tea, and herbal tea. This could make (8R,8'r)-secoisolariciresinol 9,9'-bis-[4-carboxy-3-hydroxy-3-methylbutanoyl-(->6)-glucoside] a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (8R,8'R)-Secoisolariciresinol 9,9'-bis-[4-carboxy-3-hydroxy-3-methylbutanoyl-(->6)-glucoside].

Structure

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


  Mrv0541 05061311442D          

 68 71  0  0  0  0            999 V2000
    9.5901    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849    4.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4151    3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599    6.0770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  2  0  0  0  0
  8  6  2  0  0  0  0
 21  5  1  0  0  0  0
 21  9  1  0  0  0  0
 21 11  2  0  0  0  0
 22  6  1  0  0  0  0
 22 10  1  0  0  0  0
 22 12  2  0  0  0  0
 23  9  1  0  0  0  0
 23 17  1  0  0  0  0
 24 10  1  0  0  0  0
 24 18  1  0  0  0  0
 24 23  1  0  0  0  0
 25  7  1  0  0  0  0
 26  8  1  0  0  0  0
 27 11  1  0  0  0  0
 27 25  2  0  0  0  0
 28 12  1  0  0  0  0
 28 26  2  0  0  0  0
 29 19  1  0  0  0  0
 30 20  1  0  0  0  0
 31 13  1  0  0  0  0
 32 14  1  0  0  0  0
 33 15  1  0  0  0  0
 34 16  1  0  0  0  0
 35 29  1  0  0  0  0
 36 30  1  0  0  0  0
 37 35  1  0  0  0  0
 38 36  1  0  0  0  0
 39 37  1  0  0  0  0
 40 38  1  0  0  0  0
 41 39  1  0  0  0  0
 42 40  1  0  0  0  0
 43  1  1  0  0  0  0
 43 13  1  0  0  0  0
 43 15  1  0  0  0  0
 44  2  1  0  0  0  0
 44 14  1  0  0  0  0
 44 16  1  0  0  0  0
 45 25  1  0  0  0  0
 46 26  1  0  0  0  0
 47 31  2  0  0  0  0
 48 31  1  0  0  0  0
 49 32  2  0  0  0  0
 50 32  1  0  0  0  0
 51 33  2  0  0  0  0
 52 34  2  0  0  0  0
 53 35  1  0  0  0  0
 54 36  1  0  0  0  0
 55 37  1  0  0  0  0
 56 38  1  0  0  0  0
 57 39  1  0  0  0  0
 58 40  1  0  0  0  0
 59 43  1  0  0  0  0
 60 44  1  0  0  0  0
 61  3  1  0  0  0  0
 61 27  1  0  0  0  0
 62  4  1  0  0  0  0
 62 28  1  0  0  0  0
 63 19  1  0  0  0  0
 63 33  1  0  0  0  0
 64 20  1  0  0  0  0
 64 34  1  0  0  0  0
 65 17  1  0  0  0  0
 65 41  1  0  0  0  0
 66 18  1  0  0  0  0
 66 42  1  0  0  0  0
 67 29  1  0  0  0  0
 67 41  1  0  0  0  0
 68 30  1  0  0  0  0
 68 42  1  0  0  0  0
M  END

HMDB0040283
     RDKit          3D
(8R,8'R)-Secoisolariciresinol 9,9'-bis-[4-carboxy-3-hydroxy-3-methylbutanoyl-...
130133  0  0  0  0  0  0  0  0999 V2000
    2.5980   -7.5306   -0.8179 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2814   -7.7041   -1.2583 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4902   -6.6470   -1.6335 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8532   -5.3347   -1.6318 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0335   -4.2737   -2.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5691   -2.9237   -2.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5289   -2.0947   -0.8314 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2293   -0.7671   -1.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3618    0.1439   -0.2421 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2085   -0.1692    0.7872 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3253    0.7072    0.7197 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3661    0.1704    1.4951 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6360    0.8637    1.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6331    2.2583    1.3862 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7689    2.9875    1.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7394    2.3839    0.5121 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8520    4.4271    1.2925 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1571    4.9545    0.7055 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1659    4.6978   -0.7695 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2053    4.2619    1.3277 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3058    6.3960    1.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5437    7.0004    0.5572 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3582    6.3620   -0.1307 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8035    8.3286    0.8368 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0022    0.3535    2.9665 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7538    1.3564    3.5171 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5348    0.7592    3.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3373    2.1101    2.8025 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6752   -0.1284    2.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6240   -1.4289    2.7386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7498   -1.7745   -0.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7900   -1.0763   -1.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3780    0.1349   -1.5508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3735    0.6969   -2.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8028    1.9180   -1.8304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9913    2.2510   -2.4327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5833    3.5201   -1.8773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8984    3.4737   -0.5164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8507    2.6207    0.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4626    1.8568   -0.7813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1634    2.5914    1.4853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0413    3.8152    1.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2740    5.0498    1.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1498    3.6931    0.9088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5660    3.7885    3.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3971    4.9604    3.4583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8938    6.0238    3.9443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7819    4.9925    3.2108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9727    2.3362   -3.9207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2844    2.0600   -4.3711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0701    1.3335   -4.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6214    1.8680   -5.7877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8893    0.9547   -3.7511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8938    1.9333   -3.7706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3556   -2.5129    0.8939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7369   -3.9138    0.8211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9951   -4.3010    0.4099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3714   -5.6198    0.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4961   -6.6118    0.8319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9126   -7.9456    0.8242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2404   -6.2607    1.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3697   -7.2741    1.6617 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9303   -6.9261    2.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8875   -4.9198    1.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2380   -4.6249   -2.4313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6239   -5.9474   -2.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8048   -6.9822   -2.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2144   -8.3105   -2.0705 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8435   -6.5308   -0.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3580   -7.7429   -1.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7420   -8.2247    0.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8423   -5.0635   -1.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1623   -2.3787   -2.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6665   -3.0558   -2.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2005   -2.5354   -0.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2360   -1.1135   -1.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7506   -0.3152   -2.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5894   -1.2144    0.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4396   -0.9012    1.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5313    0.4109    1.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8799    0.7654    0.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0107    5.0160    0.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8707    4.5675    2.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2127    5.6630   -1.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0710    4.0963   -1.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061311442D          

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M  END
> <DATABASE_ID>
HMDB0040283

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=CC(CC(COC2OC(COC(=O)CC(C)(O)CC(O)=O)C(O)C(O)C2O)C(COC2OC(COC(=O)CC(C)(O)CC(O)=O)C(O)C(O)C2O)CC2=CC(OC)=C(O)C=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C44H62O24/c1-43(59,13-31(47)48)15-33(51)63-19-29-35(53)37(55)39(57)41(67-29)65-17-23(9-21-5-7-25(45)27(11-21)61-3)24(10-22-6-8-26(46)28(12-22)62-4)18-66-42-40(58)38(56)36(54)30(68-42)20-64-34(52)16-44(2,60)14-32(49)50/h5-8,11-12,23-24,29-30,35-42,45-46,53-60H,9-10,13-20H2,1-4H3,(H,47,48)(H,49,50)

> <INCHI_KEY>
CGAGPGOQPRKZLJ-UHFFFAOYSA-N

> <FORMULA>
C44H62O24

> <MOLECULAR_WEIGHT>
974.9487

> <EXACT_MASS>
974.363102912

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
94.86607813300955

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[(6-{4-[(6-{[(4-carboxy-3-hydroxy-3-methylbutanoyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]butoxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid

> <ALOGPS_LOGP>
0.00

> <JCHEM_LOGP>
-1.3763504413333318

> <ALOGPS_LOGS>
-3.20

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.0541927393085615

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.452133018355793

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6786310565908344

> <JCHEM_POLAR_SURFACE_AREA>
384.88000000000017

> <JCHEM_REFRACTIVITY>
225.4046000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
27

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.21e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(6-{4-[(6-{[(4-carboxy-3-hydroxy-3-methylbutanoyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]butoxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040283
     RDKit          3D
(8R,8'R)-Secoisolariciresinol 9,9'-bis-[4-carboxy-3-hydroxy-3-methylbutanoyl-...
130133  0  0  0  0  0  0  0  0999 V2000
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M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      17.902   3.286   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.438   8.676   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667   7.700   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  10.010   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335   3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002   3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      20.005   3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -8.002  10.780   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      17.338   5.390   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.335   9.240   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668   5.390   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.001   5.390   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667   7.700   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.001   5.390   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.336   0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.000   7.700   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.003   5.390   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      21.339   4.620   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -8.002  12.320   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      16.004   4.620   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -5.335   7.700   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      12.003   6.930   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.667   3.080   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      10.669   7.700   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.000   3.080   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       9.336   5.390   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      18.672   4.620   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -6.668  10.010   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      10.669   0.000   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -1.334  10.010   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      22.673   3.850   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      21.339   6.160   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -9.336  13.090   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -6.668  13.090   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      16.004   3.080   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -6.668   6.930   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      13.337   7.700   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      10.669   9.240   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      -1.334   0.770   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       8.002   7.700   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      19.442   5.954   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      -5.898  11.344   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      10.669   3.080   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      -1.334   6.930   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      14.671   5.390   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      -4.001   6.930   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0       8.002   4.620   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0       1.334   5.390   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      10.669   4.620   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      -1.334   5.390   0.000  0.00  0.00           O+0
CONECT    1   43                                                            
CONECT    2   44                                                            
CONECT    3   61                                                            
CONECT    4   62                                                            
CONECT    5    7   21                                                       
CONECT    6    8   22                                                       
CONECT    7    5   25                                                       
CONECT    8    6   26                                                       
CONECT    9   21   23                                                       
CONECT   10   22   24                                                       
CONECT   11   21   27                                                       
CONECT   12   22   28                                                       
CONECT   13   31   43                                                       
CONECT   14   32   44                                                       
CONECT   15   33   43                                                       
CONECT   16   34   44                                                       
CONECT   17   23   65                                                       
CONECT   18   24   66                                                       
CONECT   19   29   63                                                       
CONECT   20   30   64                                                       
CONECT   21    5    9   11                                                  
CONECT   22    6   10   12                                                  
CONECT   23    9   17   24                                                  
CONECT   24   10   18   23                                                  
CONECT   25    7   27   45                                                  
CONECT   26    8   28   46                                                  
CONECT   27   11   25   61                                                  
CONECT   28   12   26   62                                                  
CONECT   29   19   35   67                                                  
CONECT   30   20   36   68                                                  
CONECT   31   13   47   48                                                  
CONECT   32   14   49   50                                                  
CONECT   33   15   51   63                                                  
CONECT   34   16   52   64                                                  
CONECT   35   29   37   53                                                  
CONECT   36   30   38   54                                                  
CONECT   37   35   39   55                                                  
CONECT   38   36   40   56                                                  
CONECT   39   37   41   57                                                  
CONECT   40   38   42   58                                                  
CONECT   41   39   65   67                                                  
CONECT   42   40   66   68                                                  
CONECT   43    1   13   15   59                                             
CONECT   44    2   14   16   60                                             
CONECT   45   25                                                            
CONECT   46   26                                                            
CONECT   47   31                                                            
CONECT   48   31                                                            
CONECT   49   32                                                            
CONECT   50   32                                                            
CONECT   51   33                                                            
CONECT   52   34                                                            
CONECT   53   35                                                            
CONECT   54   36                                                            
CONECT   55   37                                                            
CONECT   56   38                                                            
CONECT   57   39                                                            
CONECT   58   40                                                            
CONECT   59   43                                                            
CONECT   60   44                                                            
CONECT   61    3   27                                                       
CONECT   62    4   28                                                       
CONECT   63   19   33                                                       
CONECT   64   20   34                                                       
CONECT   65   17   41                                                       
CONECT   66   18   42                                                       
CONECT   67   29   41                                                       
CONECT   68   30   42                                                       
MASTER        0    0    0    0    0    0    0    0   68    0  142    0
END

COMPND    HMDB0040283
HETATM    1  C1  UNL     1       2.598  -7.531  -0.818  1.00  0.00           C  
HETATM    2  O1  UNL     1       1.281  -7.704  -1.258  1.00  0.00           O  
HETATM    3  C2  UNL     1       0.490  -6.647  -1.634  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.853  -5.335  -1.632  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.034  -4.274  -2.021  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.569  -2.924  -2.051  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.529  -2.095  -0.831  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.229  -0.767  -1.234  1.00  0.00           C  
HETATM    9  O2  UNL     1       1.362   0.144  -0.242  1.00  0.00           O  
HETATM   10  C8  UNL     1       2.208  -0.169   0.787  1.00  0.00           C  
HETATM   11  O3  UNL     1       3.325   0.707   0.720  1.00  0.00           O  
HETATM   12  C9  UNL     1       4.366   0.170   1.495  1.00  0.00           C  
HETATM   13  C10 UNL     1       5.636   0.864   1.122  1.00  0.00           C  
HETATM   14  O4  UNL     1       5.633   2.258   1.386  1.00  0.00           O  
HETATM   15  C11 UNL     1       6.769   2.987   1.045  1.00  0.00           C  
HETATM   16  O5  UNL     1       7.739   2.384   0.512  1.00  0.00           O  
HETATM   17  C12 UNL     1       6.852   4.427   1.292  1.00  0.00           C  
HETATM   18  C13 UNL     1       8.157   4.954   0.706  1.00  0.00           C  
HETATM   19  C14 UNL     1       8.166   4.698  -0.770  1.00  0.00           C  
HETATM   20  O6  UNL     1       9.205   4.262   1.328  1.00  0.00           O  
HETATM   21  C15 UNL     1       8.306   6.396   1.090  1.00  0.00           C  
HETATM   22  C16 UNL     1       9.544   7.000   0.557  1.00  0.00           C  
HETATM   23  O7  UNL     1      10.358   6.362  -0.131  1.00  0.00           O  
HETATM   24  O8  UNL     1       9.803   8.329   0.837  1.00  0.00           O  
HETATM   25  C17 UNL     1       4.002   0.354   2.967  1.00  0.00           C  
HETATM   26  O9  UNL     1       4.754   1.356   3.517  1.00  0.00           O  
HETATM   27  C18 UNL     1       2.535   0.759   3.062  1.00  0.00           C  
HETATM   28  O10 UNL     1       2.337   2.110   2.803  1.00  0.00           O  
HETATM   29  C19 UNL     1       1.675  -0.128   2.174  1.00  0.00           C  
HETATM   30  O11 UNL     1       1.624  -1.429   2.739  1.00  0.00           O  
HETATM   31  C20 UNL     1      -0.750  -1.775  -0.197  1.00  0.00           C  
HETATM   32  C21 UNL     1      -1.790  -1.076  -1.074  1.00  0.00           C  
HETATM   33  O12 UNL     1      -1.378   0.135  -1.551  1.00  0.00           O  
HETATM   34  C22 UNL     1      -2.373   0.697  -2.337  1.00  0.00           C  
HETATM   35  O13 UNL     1      -2.803   1.918  -1.830  1.00  0.00           O  
HETATM   36  C23 UNL     1      -3.991   2.251  -2.433  1.00  0.00           C  
HETATM   37  C24 UNL     1      -4.583   3.520  -1.877  1.00  0.00           C  
HETATM   38  O14 UNL     1      -4.898   3.474  -0.516  1.00  0.00           O  
HETATM   39  C25 UNL     1      -5.851   2.621   0.012  1.00  0.00           C  
HETATM   40  O15 UNL     1      -6.463   1.857  -0.781  1.00  0.00           O  
HETATM   41  C26 UNL     1      -6.163   2.591   1.485  1.00  0.00           C  
HETATM   42  C27 UNL     1      -7.041   3.815   1.776  1.00  0.00           C  
HETATM   43  C28 UNL     1      -6.274   5.050   1.418  1.00  0.00           C  
HETATM   44  O16 UNL     1      -8.150   3.693   0.909  1.00  0.00           O  
HETATM   45  C29 UNL     1      -7.566   3.788   3.181  1.00  0.00           C  
HETATM   46  C30 UNL     1      -8.397   4.960   3.458  1.00  0.00           C  
HETATM   47  O17 UNL     1      -7.894   6.024   3.944  1.00  0.00           O  
HETATM   48  O18 UNL     1      -9.782   4.993   3.211  1.00  0.00           O  
HETATM   49  C31 UNL     1      -3.973   2.336  -3.921  1.00  0.00           C  
HETATM   50  O19 UNL     1      -5.284   2.060  -4.371  1.00  0.00           O  
HETATM   51  C32 UNL     1      -3.070   1.334  -4.579  1.00  0.00           C  
HETATM   52  O20 UNL     1      -2.621   1.868  -5.788  1.00  0.00           O  
HETATM   53  C33 UNL     1      -1.889   0.955  -3.751  1.00  0.00           C  
HETATM   54  O21 UNL     1      -0.894   1.933  -3.771  1.00  0.00           O  
HETATM   55  C34 UNL     1      -1.356  -2.513   0.894  1.00  0.00           C  
HETATM   56  C35 UNL     1      -1.737  -3.914   0.821  1.00  0.00           C  
HETATM   57  C36 UNL     1      -2.995  -4.301   0.410  1.00  0.00           C  
HETATM   58  C37 UNL     1      -3.371  -5.620   0.413  1.00  0.00           C  
HETATM   59  C38 UNL     1      -2.496  -6.612   0.832  1.00  0.00           C  
HETATM   60  O22 UNL     1      -2.913  -7.946   0.824  1.00  0.00           O  
HETATM   61  C39 UNL     1      -1.240  -6.261   1.245  1.00  0.00           C  
HETATM   62  O23 UNL     1      -0.370  -7.274   1.662  1.00  0.00           O  
HETATM   63  C40 UNL     1       0.930  -6.926   2.090  1.00  0.00           C  
HETATM   64  C41 UNL     1      -0.887  -4.920   1.230  1.00  0.00           C  
HETATM   65  C42 UNL     1      -1.238  -4.625  -2.431  1.00  0.00           C  
HETATM   66  C43 UNL     1      -1.624  -5.947  -2.440  1.00  0.00           C  
HETATM   67  C44 UNL     1      -0.805  -6.982  -2.054  1.00  0.00           C  
HETATM   68  O24 UNL     1      -1.214  -8.310  -2.070  1.00  0.00           O  
HETATM   69  H1  UNL     1       2.844  -6.531  -0.422  1.00  0.00           H  
HETATM   70  H2  UNL     1       3.358  -7.743  -1.599  1.00  0.00           H  
HETATM   71  H3  UNL     1       2.742  -8.225   0.061  1.00  0.00           H  
HETATM   72  H4  UNL     1       1.842  -5.064  -1.314  1.00  0.00           H  
HETATM   73  H5  UNL     1       0.162  -2.379  -2.958  1.00  0.00           H  
HETATM   74  H6  UNL     1       1.666  -3.056  -2.375  1.00  0.00           H  
HETATM   75  H7  UNL     1       1.201  -2.535  -0.051  1.00  0.00           H  
HETATM   76  H8  UNL     1       2.236  -1.114  -1.638  1.00  0.00           H  
HETATM   77  H9  UNL     1       0.751  -0.315  -2.118  1.00  0.00           H  
HETATM   78  H10 UNL     1       2.589  -1.214   0.583  1.00  0.00           H  
HETATM   79  H11 UNL     1       4.440  -0.901   1.254  1.00  0.00           H  
HETATM   80  H12 UNL     1       6.531   0.411   1.646  1.00  0.00           H  
HETATM   81  H13 UNL     1       5.880   0.765   0.043  1.00  0.00           H  
HETATM   82  H14 UNL     1       6.011   5.016   0.836  1.00  0.00           H  
HETATM   83  H15 UNL     1       6.871   4.567   2.401  1.00  0.00           H  
HETATM   84  H16 UNL     1       8.213   5.663  -1.311  1.00  0.00           H  
HETATM   85  H17 UNL     1       9.071   4.096  -1.058  1.00  0.00           H  
HETATM   86  H18 UNL     1       7.271   4.127  -1.047  1.00  0.00           H  
HETATM   87  H19 UNL     1       9.815   3.833   0.679  1.00  0.00           H  
HETATM   88  H20 UNL     1       7.378   6.932   0.806  1.00  0.00           H  
HETATM   89  H21 UNL     1       8.381   6.397   2.220  1.00  0.00           H  
HETATM   90  H22 UNL     1      10.182   8.919   0.110  1.00  0.00           H  
HETATM   91  H23 UNL     1       4.111  -0.617   3.467  1.00  0.00           H  
HETATM   92  H24 UNL     1       4.747   1.325   4.507  1.00  0.00           H  
HETATM   93  H25 UNL     1       2.223   0.556   4.107  1.00  0.00           H  
HETATM   94  H26 UNL     1       2.242   2.615   3.671  1.00  0.00           H  
HETATM   95  H27 UNL     1       0.656   0.313   2.220  1.00  0.00           H  
HETATM   96  H28 UNL     1       0.891  -1.510   3.395  1.00  0.00           H  
HETATM   97  H29 UNL     1      -0.418  -0.756   0.404  1.00  0.00           H  
HETATM   98  H30 UNL     1      -2.645  -0.864  -0.361  1.00  0.00           H  
HETATM   99  H31 UNL     1      -2.206  -1.694  -1.856  1.00  0.00           H  
HETATM  100  H32 UNL     1      -3.262   0.042  -2.410  1.00  0.00           H  
HETATM  101  H33 UNL     1      -4.700   1.406  -2.183  1.00  0.00           H  
HETATM  102  H34 UNL     1      -5.552   3.694  -2.423  1.00  0.00           H  
HETATM  103  H35 UNL     1      -3.870   4.346  -2.052  1.00  0.00           H  
HETATM  104  H36 UNL     1      -6.801   1.694   1.655  1.00  0.00           H  
HETATM  105  H37 UNL     1      -5.253   2.574   2.095  1.00  0.00           H  
HETATM  106  H38 UNL     1      -6.370   5.290   0.318  1.00  0.00           H  
HETATM  107  H39 UNL     1      -6.708   5.909   1.949  1.00  0.00           H  
HETATM  108  H40 UNL     1      -5.208   4.942   1.721  1.00  0.00           H  
HETATM  109  H41 UNL     1      -7.919   3.975  -0.001  1.00  0.00           H  
HETATM  110  H42 UNL     1      -8.197   2.868   3.284  1.00  0.00           H  
HETATM  111  H43 UNL     1      -6.684   3.745   3.858  1.00  0.00           H  
HETATM  112  H44 UNL     1     -10.054   5.704   2.520  1.00  0.00           H  
HETATM  113  H45 UNL     1      -3.763   3.390  -4.216  1.00  0.00           H  
HETATM  114  H46 UNL     1      -5.337   1.081  -4.456  1.00  0.00           H  
HETATM  115  H47 UNL     1      -3.627   0.393  -4.852  1.00  0.00           H  
HETATM  116  H48 UNL     1      -2.133   2.693  -5.603  1.00  0.00           H  
HETATM  117  H49 UNL     1      -1.480  -0.005  -4.118  1.00  0.00           H  
HETATM  118  H50 UNL     1      -1.181   2.610  -3.087  1.00  0.00           H  
HETATM  119  H51 UNL     1      -0.775  -2.331   1.885  1.00  0.00           H  
HETATM  120  H52 UNL     1      -2.328  -1.941   1.188  1.00  0.00           H  
HETATM  121  H53 UNL     1      -3.702  -3.567   0.080  1.00  0.00           H  
HETATM  122  H54 UNL     1      -4.366  -5.949   0.091  1.00  0.00           H  
HETATM  123  H55 UNL     1      -3.834  -8.168   0.517  1.00  0.00           H  
HETATM  124  H56 UNL     1       1.576  -7.840   2.114  1.00  0.00           H  
HETATM  125  H57 UNL     1       0.944  -6.559   3.153  1.00  0.00           H  
HETATM  126  H58 UNL     1       1.398  -6.176   1.439  1.00  0.00           H  
HETATM  127  H59 UNL     1       0.107  -4.651   1.562  1.00  0.00           H  
HETATM  128  H60 UNL     1      -1.932  -3.846  -2.754  1.00  0.00           H  
HETATM  129  H61 UNL     1      -2.631  -6.203  -2.766  1.00  0.00           H  
HETATM  130  H62 UNL     1      -2.140  -8.528  -2.374  1.00  0.00           H  
CONECT    1    2   69   70   71
CONECT    2    3
CONECT    3    4    4   67
CONECT    4    5   72
CONECT    5    6   65   65
CONECT    6    7   73   74
CONECT    7    8   31   75
CONECT    8    9   76   77
CONECT    9   10
CONECT   10   11   29   78
CONECT   11   12
CONECT   12   13   25   79
CONECT   13   14   80   81
CONECT   14   15
CONECT   15   16   16   17
CONECT   17   18   82   83
CONECT   18   19   20   21
CONECT   19   84   85   86
CONECT   20   87
CONECT   21   22   88   89
CONECT   22   23   23   24
CONECT   24   90
CONECT   25   26   27   91
CONECT   26   92
CONECT   27   28   29   93
CONECT   28   94
CONECT   29   30   95
CONECT   30   96
CONECT   31   32   55   97
CONECT   32   33   98   99
CONECT   33   34
CONECT   34   35   53  100
CONECT   35   36
CONECT   36   37   49  101
CONECT   37   38  102  103
CONECT   38   39
CONECT   39   40   40   41
CONECT   41   42  104  105
CONECT   42   43   44   45
CONECT   43  106  107  108
CONECT   44  109
CONECT   45   46  110  111
CONECT   46   47   47   48
CONECT   48  112
CONECT   49   50   51  113
CONECT   50  114
CONECT   51   52   53  115
CONECT   52  116
CONECT   53   54  117
CONECT   54  118
CONECT   55   56  119  120
CONECT   56   57   57   64
CONECT   57   58  121
CONECT   58   59   59  122
CONECT   59   60   61
CONECT   60  123
CONECT   61   62   64   64
CONECT   62   63
CONECT   63  124  125  126
CONECT   64  127
CONECT   65   66  128
CONECT   66   67   67  129
CONECT   67   68
CONECT   68  130
END

HMDB0040283
     RDKit          3D
(8R,8'R)-Secoisolariciresinol 9,9'-bis-[4-carboxy-3-hydroxy-3-methylbutanoyl-...
130133  0  0  0  0  0  0  0  0999 V2000
    2.5980   -7.5306   -0.8179 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2814   -7.7041   -1.2583 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4902   -6.6470   -1.6335 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8532   -5.3347   -1.6318 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5691   -2.9237   -2.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5289   -2.0947   -0.8314 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3253    0.7072    0.7197 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1571    4.9545    0.7055 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1659    4.6978   -0.7695 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2053    4.2619    1.3277 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3058    6.3960    1.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5437    7.0004    0.5572 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3582    6.3620   -0.1307 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
5-[(6-{4-[(6-{[(4-carboxy-3-hydroxy-3-methylbutanoyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]butoxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3-hydroxy-3-methyl-5-oxopentanoate	Generator

Chemical Formula

C₄₄H₆₂O₂₄

Average Molecular Weight

974.9487

Monoisotopic Molecular Weight

974.363102912

IUPAC Name

5-[(6-{4-[(6-{[(4-carboxy-3-hydroxy-3-methylbutanoyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]butoxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=CC(CC(COC2OC(COC(=O)CC(C)(O)CC(O)=O)C(O)C(O)C2O)C(COC2OC(COC(=O)CC(C)(O)CC(O)=O)C(O)C(O)C2O)CC2=CC(OC)=C(O)C=C2)=C1

InChI Identifier

InChI=1S/C44H62O24/c1-43(59,13-31(47)48)15-33(51)63-19-29-35(53)37(55)39(57)41(67-29)65-17-23(9-21-5-7-25(45)27(11-21)61-3)24(10-22-6-8-26(46)28(12-22)62-4)18-66-42-40(58)38(56)36(54)30(68-42)20-64-34(52)16-44(2,60)14-32(49)50/h5-8,11-12,23-24,29-30,35-42,45-46,53-60H,9-10,13-20H2,1-4H3,(H,47,48)(H,49,50)

InChI Key

CGAGPGOQPRKZLJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as lignan glycosides. These are aromatic polycyclic compounds containing a carbohydrate component glycosidically linked to a lignan moiety. They include 1-aryltetralin lactones.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Lignan glycosides

Sub Class

Not Available

Direct Parent

Lignan glycosides

Alternative Parents

Substituents

Lignan glycoside
Saccharolipid
Dibenzylbutane lignan skeleton
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Tetracarboxylic acid or derivatives
Alkyl glycoside
Glycosyl compound
O-glycosyl compound
Methoxyphenol
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Phenol
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Alkyl aryl ether
Fatty acyl
Oxane
Monosaccharide
Monocyclic benzene moiety
Benzenoid
Tertiary alcohol
Secondary alcohol
Carboxylic acid ester
Acetal
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Carboxylic acid
Polyol
Ether
Carbonyl group
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Alcohol
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0040283)
Cytoplasm (HMDB: HMDB0040283)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040283)

Source

Exogenous

Food

Food (HMDB: HMDB0040283)

Tea

Coffee and coffee product

Coffee

Arabica coffee (FooDB: FOOD00059)
Robusta coffee (FooDB: FOOD00060)

Coffee and coffee products (FooDB: FOOD00861)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Endogenous

Plant

Plant (HMDB: HMDB0040283)
Coffea (HMDB: HMDB0040283)

Not Available

Nutrient (HMDB: HMDB0040283)

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.62 g/L	ALOGPS
logP	0	ALOGPS
logP	-1.4	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	3.45	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	22	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	384.88 Å²	ChemAxon
Rotatable Bond Count	27	ChemAxon
Refractivity	225.4 m³·mol⁻¹	ChemAxon
Polarizability	94.87 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	295.225	30932474
DeepCCS	[M-H]-	293.121	30932474
DeepCCS	[M-2H]-	326.685	30932474
DeepCCS	[M+Na]+	301.039	30932474
AllCCS	[M+H]+	290.3	32859911
AllCCS	[M+H-H2O]+	290.8	32859911
AllCCS	[M+NH4]+	289.9	32859911
AllCCS	[M+Na]+	289.7	32859911
AllCCS	[M-H]-	287.8	32859911
AllCCS	[M+Na-2H]-	294.0	32859911
AllCCS	[M+HCOO]-	300.8	32859911

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (8R,8'R)-Secoisolariciresinol 9,9'-bis-[4-carboxy-3-hydroxy-3-methylbutanoyl-(->6)-glucoside] 10V, Positive-QTOF	splash10-0pbi-1200003029-41d5e907f867bf3bd041	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (8R,8'R)-Secoisolariciresinol 9,9'-bis-[4-carboxy-3-hydroxy-3-methylbutanoyl-(->6)-glucoside] 20V, Positive-QTOF	splash10-0uds-2403109035-17927147af6424af5418	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (8R,8'R)-Secoisolariciresinol 9,9'-bis-[4-carboxy-3-hydroxy-3-methylbutanoyl-(->6)-glucoside] 40V, Positive-QTOF	splash10-0002-6921002052-1174008fbad326d1f6c1	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (8R,8'R)-Secoisolariciresinol 9,9'-bis-[4-carboxy-3-hydroxy-3-methylbutanoyl-(->6)-glucoside] 10V, Negative-QTOF	splash10-03kc-1900002018-6ff718c07758bee9cd21	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (8R,8'R)-Secoisolariciresinol 9,9'-bis-[4-carboxy-3-hydroxy-3-methylbutanoyl-(->6)-glucoside] 20V, Negative-QTOF	splash10-03dl-1900000012-d9a16c730bd3694f0003	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (8R,8'R)-Secoisolariciresinol 9,9'-bis-[4-carboxy-3-hydroxy-3-methylbutanoyl-(->6)-glucoside] 40V, Negative-QTOF	splash10-03di-1900000000-082681e473846f7a4102	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (8R,8'R)-Secoisolariciresinol 9,9'-bis-[4-carboxy-3-hydroxy-3-methylbutanoyl-(->6)-glucoside] 10V, Negative-QTOF	splash10-0ik9-0000012096-9964a3947c9211b27dce	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (8R,8'R)-Secoisolariciresinol 9,9'-bis-[4-carboxy-3-hydroxy-3-methylbutanoyl-(->6)-glucoside] 20V, Negative-QTOF	splash10-0kxv-5902005133-4135c706f306e706412f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (8R,8'R)-Secoisolariciresinol 9,9'-bis-[4-carboxy-3-hydroxy-3-methylbutanoyl-(->6)-glucoside] 40V, Negative-QTOF	splash10-0596-9712004215-4688a46a80773f312c52	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (8R,8'R)-Secoisolariciresinol 9,9'-bis-[4-carboxy-3-hydroxy-3-methylbutanoyl-(->6)-glucoside] 10V, Positive-QTOF	splash10-0ugi-0005009003-86b68e565df1357ebdc5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (8R,8'R)-Secoisolariciresinol 9,9'-bis-[4-carboxy-3-hydroxy-3-methylbutanoyl-(->6)-glucoside] 20V, Positive-QTOF	splash10-004i-0209133011-0bbc7946581afbc9c1de	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (8R,8'R)-Secoisolariciresinol 9,9'-bis-[4-carboxy-3-hydroxy-3-methylbutanoyl-(->6)-glucoside] 40V, Positive-QTOF	splash10-002r-8729022641-d4ebe4e798541fca165e	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
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, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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
Predicted 1D NMR	¹³C 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

FDB020004

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

131752786

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for (8R,8'R)-Secoisolariciresinol 9,9'-bis-[4-carboxy-3-hydroxy-3-methylbutanoyl-(->6)-glucoside] (HMDB0040283)

MOL for HMDB0040283 ((8R,8'R)-Secoisolariciresinol 9,9'-bis-[4-carboxy-3-hydroxy-3-methylbutanoyl-(->6)-glucoside])

3D MOL for HMDB0040283 ((8R,8'R)-Secoisolariciresinol 9,9'-bis-[4-carboxy-3-hydroxy-3-methylbutanoyl-(->6)-glucoside])

3D SDF for HMDB0040283 ((8R,8'R)-Secoisolariciresinol 9,9'-bis-[4-carboxy-3-hydroxy-3-methylbutanoyl-(->6)-glucoside])

3D-SDF for HMDB0040283 ((8R,8'R)-Secoisolariciresinol 9,9'-bis-[4-carboxy-3-hydroxy-3-methylbutanoyl-(->6)-glucoside])

PDB for HMDB0040283 ((8R,8'R)-Secoisolariciresinol 9,9'-bis-[4-carboxy-3-hydroxy-3-methylbutanoyl-(->6)-glucoside])

3D PDB for HMDB0040283 ((8R,8'R)-Secoisolariciresinol 9,9'-bis-[4-carboxy-3-hydroxy-3-methylbutanoyl-(->6)-glucoside])

SMILES for HMDB0040283 ((8R,8'R)-Secoisolariciresinol 9,9'-bis-[4-carboxy-3-hydroxy-3-methylbutanoyl-(->6)-glucoside])

INCHI for HMDB0040283 ((8R,8'R)-Secoisolariciresinol 9,9'-bis-[4-carboxy-3-hydroxy-3-methylbutanoyl-(->6)-glucoside])

Structure for HMDB0040283 ((8R,8'R)-Secoisolariciresinol 9,9'-bis-[4-carboxy-3-hydroxy-3-methylbutanoyl-(->6)-glucoside])

3D Structure for HMDB0040283 ((8R,8'R)-Secoisolariciresinol 9,9'-bis-[4-carboxy-3-hydroxy-3-methylbutanoyl-(->6)-glucoside])

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra

NMR Spectra