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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:07:56 UTC

Update Date

2022-03-07 02:54:03 UTC

HMDB ID

HMDB0034321

Secondary Accession Numbers

HMDB34321

Metabolite Identification

Common Name

Digitoxigenin 3-[glucosyl-(1->6)-glucosyl-(1->4)-2,6-dideoxyribohexoside]

Description

Digitoxigenin 3-[glucosyl-(1->6)-glucosyl-(1->4)-2,6-dideoxyribohexoside] belongs to the class of organic compounds known as cardenolide glycosides and derivatives. Cardenolide glycosides and derivatives are compounds containing a carbohydrate glycosidically bound to the cardenolide moiety. Based on a literature review a small amount of articles have been published on Digitoxigenin 3-[glucosyl-(1->6)-glucosyl-(1->4)-2,6-dideoxyribohexoside].

Structure

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


  Mrv0541 05061307432D          

 58 65  0  0  0  0            999 V2000
    9.4481   -1.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5466    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0307    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2351    1.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0117   -1.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3875    0.6574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2889    2.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0723   -2.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6360   -1.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596    1.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660    0.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0148    0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4830    0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2920   -2.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6678   -0.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5405   -2.6413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0452    2.3670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5435   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4799   -0.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8208   -3.4173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7602   -1.0397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2890   -4.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2284   -1.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4769   -3.9028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1041   -2.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4163   -1.5251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1966   -3.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3905    0.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6708    0.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9193    1.2881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7602   -2.6912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8377    2.5963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0117    0.3670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6329   -3.5625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5723   -1.1849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5693   -4.8239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5087   -2.4463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9450   -4.5335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8685   -0.5835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6061    2.8734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8844   -2.1559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3557   -0.7991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1360   -0.7492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7284   -2.4961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3844   -2.9816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 18  1  1  0  0  0  0
 19 12  2  0  0  0  0
 19 16  1  0  0  0  0
 20  4  1  0  0  0  0
 20 13  1  0  0  0  0
 21  6  1  0  0  0  0
 21 13  1  0  0  0  0
 22  8  1  0  0  0  0
 22 19  1  0  0  0  0
 23  7  1  0  0  0  0
 24  5  1  0  0  0  0
 24 23  1  0  0  0  0
 25 14  1  0  0  0  0
 26 15  1  0  0  0  0
 27 17  1  0  0  0  0
 28 12  1  0  0  0  0
 29 14  1  0  0  0  0
 30 26  1  0  0  0  0
 31 27  1  0  0  0  0
 32 30  1  0  0  0  0
 33 31  1  0  0  0  0
 34 32  1  0  0  0  0
 35 33  1  0  0  0  0
 36 18  1  0  0  0  0
 36 25  1  0  0  0  0
 37 34  1  0  0  0  0
 38 35  1  0  0  0  0
 39  2  1  0  0  0  0
 39  9  1  0  0  0  0
 39 20  1  0  0  0  0
 39 23  1  0  0  0  0
 40  3  1  0  0  0  0
 40 10  1  0  0  0  0
 40 22  1  0  0  0  0
 41 11  1  0  0  0  0
 41 24  1  0  0  0  0
 41 40  1  0  0  0  0
 42 15  1  0  0  0  0
 43 25  1  0  0  0  0
 44 28  2  0  0  0  0
 45 30  1  0  0  0  0
 46 31  1  0  0  0  0
 47 32  1  0  0  0  0
 48 33  1  0  0  0  0
 49 34  1  0  0  0  0
 50 35  1  0  0  0  0
 51 41  1  0  0  0  0
 52 16  1  0  0  0  0
 52 28  1  0  0  0  0
 53 17  1  0  0  0  0
 53 37  1  0  0  0  0
 54 18  1  0  0  0  0
 54 29  1  0  0  0  0
 55 21  1  0  0  0  0
 55 29  1  0  0  0  0
 56 26  1  0  0  0  0
 56 37  1  0  0  0  0
 57 27  1  0  0  0  0
 57 38  1  0  0  0  0
 58 36  1  0  0  0  0
 58 38  1  0  0  0  0
M  END

HMDB0034321
     RDKit          3D
Digitoxigenin 3-[glucosyl-(1->6)-glucosyl-(1->4)-2,6-dideoxyribohexoside]
122129  0  0  0  0  0  0  0  0999 V2000
    2.2328   -1.3460   -2.3133 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9083   -2.6809   -1.6813 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5307   -2.8722   -1.5665 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0177   -2.2095   -0.4506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3473   -2.1292   -0.5879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7977   -0.8267   -0.6376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5203   -0.5636   -1.9501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0192   -0.5386   -1.6143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2498    0.7531   -0.8951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9139    1.8671   -1.8863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3451    0.8040    0.3062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0257    1.3154    1.5366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1819    0.4278    1.9581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0160    0.1389    0.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6553    0.9892   -0.4367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6815    0.6880   -1.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0098    1.3417   -1.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2085    1.3653    0.3992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7667    2.6709    1.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6079    1.1200    0.8915 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6263    0.8520   -0.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3785   -0.2519   -0.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2588   -0.0855   -1.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0793   -0.9346   -1.8127 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0254    1.1591   -1.9743 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1097    1.8132   -1.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5012   -0.0029    1.9238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0096    0.0717    2.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4630    0.1614    0.9357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0636   -0.9399    0.2657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6678   -0.5240    0.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4418   -2.8814    0.8381 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6935   -3.6809    0.5356 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3265   -3.9957    1.7319 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5940   -2.8508   -0.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8309   -1.5887    0.1946 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1718   -1.3891    0.4491 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7075   -0.2759   -0.2121 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1135   -0.3512    0.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8574    0.3917   -0.9938 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1585    0.3210   -0.9958 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0948    0.6739   -0.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9480    1.6890   -0.7266 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8004    1.1076   -1.6680 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3510    2.1870   -2.5553 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0678    3.1328   -1.8210 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9824    0.4663   -0.9281 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9786    1.3763   -0.6492 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4083   -0.0272    0.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4194    0.9715    1.3461 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9877   -0.5116    0.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5668   -1.0044    1.4360 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2325    0.3788    1.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2245    1.7513    1.1163 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9939    0.1137    2.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0900    1.1666    2.2091 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3385   -1.2023    1.9526 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1150   -2.2261    2.4837 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4729   -1.0309   -3.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2122   -1.3439   -2.8282 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2935   -0.5776   -1.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2869   -3.4700   -2.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4141   -1.1528   -0.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9161   -0.1517   -0.5537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2889   -1.3473   -2.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1830    0.4026   -2.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5599   -0.6142   -2.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2091   -1.4445   -1.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8662    2.2006   -1.6909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5863    2.7296   -1.7103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0527    1.5238   -2.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5272    1.5250    0.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2671    1.2425    2.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2991    2.3746    1.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6907    0.8649    2.8241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6849   -0.5020    2.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7253   -0.9117    0.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7194    2.0801   -0.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8069   -0.4041   -1.6031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3565    1.0670   -2.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0567    2.3435   -1.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7783    0.7025   -1.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6101    3.4471    0.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9292    2.5702    1.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5841    3.1331    1.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9929    1.9913    1.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2987   -1.1063    0.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7528    2.5547   -0.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3609    2.3950   -1.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6338   -0.9981    1.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1058    0.1541    2.8109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6965   -0.8342    2.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9212    1.0083    2.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5198   -1.7305    0.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9790   -0.3730    1.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3542   -1.3285    0.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3401   -3.5763    1.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6555   -2.1821    1.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4217   -4.5988    0.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4288   -4.9548    1.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5660   -3.3690   -0.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061307432D          

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M  END
> <DATABASE_ID>
HMDB0034321

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(CC(O)C1OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)OC1CCC2(C)C(CCC3C2CCC2(C)C(CCC32O)C2=CC(=O)OC2)C1

> <INCHI_IDENTIFIER>
InChI=1S/C41H64O17/c1-18-36(58-38-35(50)33(48)31(46)27(57-38)17-53-37-34(49)32(47)30(45)26(15-42)56-37)25(43)14-29(54-18)55-21-6-9-39(2)20(13-21)4-5-24-23(39)7-10-40(3)22(8-11-41(24,40)51)19-12-28(44)52-16-19/h12,18,20-27,29-38,42-43,45-51H,4-11,13-17H2,1-3H3

> <INCHI_KEY>
NQKAYUABNWNCPK-UHFFFAOYSA-N

> <FORMULA>
C41H64O17

> <MOLECULAR_WEIGHT>
828.9367

> <EXACT_MASS>
828.414350622

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
87.40682872134698

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{11-hydroxy-5-[(4-hydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
-0.70

> <JCHEM_LOGP>
-0.297604320333334

> <ALOGPS_LOGS>
-3.19

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.907375785537802

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.182627978038441

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2594240403523616

> <JCHEM_POLAR_SURFACE_AREA>
263.74999999999994

> <JCHEM_REFRACTIVITY>
197.82610000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.39e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{11-hydroxy-5-[(4-hydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}-5H-furan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034321
     RDKit          3D
Digitoxigenin 3-[glucosyl-(1->6)-glucosyl-(1->4)-2,6-dideoxyribohexoside]
122129  0  0  0  0  0  0  0  0999 V2000
    2.2328   -1.3460   -2.3133 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9083   -2.6809   -1.6813 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5307   -2.8722   -1.5665 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0177   -2.2095   -0.4506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3473   -2.1292   -0.5879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7977   -0.8267   -0.6376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5203   -0.5636   -1.9501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0192   -0.5386   -1.6143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2498    0.7531   -0.8951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9139    1.8671   -1.8863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3451    0.8040    0.3062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0257    1.3154    1.5366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1819    0.4278    1.9581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0160    0.1389    0.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6553    0.9892   -0.4367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6815    0.6880   -1.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0098    1.3417   -1.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.7667    2.6709    1.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.6263    0.8520   -0.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.5012   -0.0029    1.9238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0096    0.0717    2.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4630    0.1614    0.9357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0636   -0.9399    0.2657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6678   -0.5240    0.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4418   -2.8814    0.8381 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6935   -3.6809    0.5356 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.9786    1.3763   -0.6492 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7794    1.1223    0.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3185    0.3482   -2.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8941   -2.2627    3.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
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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      17.636  -3.211   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.487   2.489   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.791   3.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.541  -1.585   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.025  -1.314   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.519   1.947   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.971   2.761   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.495   0.325   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.003   2.218   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.455   3.032   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.770  -0.539   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.439   2.970   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.049  -0.678   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.089  -2.398   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      23.123   1.227   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.406   4.499   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      20.668  -3.753   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      16.121  -2.940   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.978   3.020   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.533  -0.407   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.042   0.499   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.923   1.804   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.494   1.312   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.502   0.135   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.612  -3.846   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      23.647  -0.221   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      19.676  -4.930   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.084   4.418   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.081  -1.221   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      25.162  -0.492   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      20.199  -6.379   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      25.686  -1.941   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      19.206  -7.556   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      24.693  -3.118   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      17.690  -7.285   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      15.128  -4.117   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      23.177  -2.847   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      17.167  -5.837   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.010   1.041   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.462   1.854   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.985   0.406   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      24.116   2.404   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      12.619  -5.024   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -1.564   4.846   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      26.155   0.685   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      21.715  -6.650   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      27.202  -2.212   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      19.729  -9.005   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      25.216  -4.566   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      16.697  -8.463   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       5.355  -1.089   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       1.131   5.364   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      22.184  -4.024   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      15.597  -1.492   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      13.558   0.228   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      22.654  -1.399   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      18.160  -4.659   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      15.651  -5.566   0.000  0.00  0.00           O+0
CONECT    1   18                                                            
CONECT    2   39                                                            
CONECT    3   40                                                            
CONECT    4    5   20                                                       
CONECT    5    4   24                                                       
CONECT    6    9   21                                                       
CONECT    7   10   23                                                       
CONECT    8   11   22                                                       
CONECT    9    6   39                                                       
CONECT   10    7   40                                                       
CONECT   11    8   41                                                       
CONECT   12   19   28                                                       
CONECT   13   20   21                                                       
CONECT   14   25   29                                                       
CONECT   15   26   42                                                       
CONECT   16   19   52                                                       
CONECT   17   27   53                                                       
CONECT   18    1   36   54                                                  
CONECT   19   12   16   22                                                  
CONECT   20    4   13   39                                                  
CONECT   21    6   13   55                                                  
CONECT   22    8   19   40                                                  
CONECT   23    7   24   39                                                  
CONECT   24    5   23   41                                                  
CONECT   25   14   36   43                                                  
CONECT   26   15   30   56                                                  
CONECT   27   17   31   57                                                  
CONECT   28   12   44   52                                                  
CONECT   29   14   54   55                                                  
CONECT   30   26   32   45                                                  
CONECT   31   27   33   46                                                  
CONECT   32   30   34   47                                                  
CONECT   33   31   35   48                                                  
CONECT   34   32   37   49                                                  
CONECT   35   33   38   50                                                  
CONECT   36   18   25   58                                                  
CONECT   37   34   53   56                                                  
CONECT   38   35   57   58                                                  
CONECT   39    2    9   20   23                                             
CONECT   40    3   10   22   41                                             
CONECT   41   11   24   40   51                                             
CONECT   42   15                                                            
CONECT   43   25                                                            
CONECT   44   28                                                            
CONECT   45   30                                                            
CONECT   46   31                                                            
CONECT   47   32                                                            
CONECT   48   33                                                            
CONECT   49   34                                                            
CONECT   50   35                                                            
CONECT   51   41                                                            
CONECT   52   16   28                                                       
CONECT   53   17   37                                                       
CONECT   54   18   29                                                       
CONECT   55   21   29                                                       
CONECT   56   26   37                                                       
CONECT   57   27   38                                                       
CONECT   58   36   38                                                       
MASTER        0    0    0    0    0    0    0    0   58    0  130    0
END

COMPND    HMDB0034321
HETATM    1  C1  UNL     1       2.233  -1.346  -2.313  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.908  -2.681  -1.681  1.00  0.00           C  
HETATM    3  O1  UNL     1       0.531  -2.872  -1.566  1.00  0.00           O  
HETATM    4  C3  UNL     1       0.018  -2.209  -0.451  1.00  0.00           C  
HETATM    5  O2  UNL     1      -1.347  -2.129  -0.588  1.00  0.00           O  
HETATM    6  C4  UNL     1      -1.798  -0.827  -0.638  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.520  -0.564  -1.950  1.00  0.00           C  
HETATM    8  C6  UNL     1      -4.019  -0.539  -1.614  1.00  0.00           C  
HETATM    9  C7  UNL     1      -4.250   0.753  -0.895  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.914   1.867  -1.886  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.345   0.804   0.306  1.00  0.00           C  
HETATM   12  C10 UNL     1      -4.026   1.315   1.537  1.00  0.00           C  
HETATM   13  C11 UNL     1      -5.182   0.428   1.958  1.00  0.00           C  
HETATM   14  C12 UNL     1      -6.016   0.139   0.764  1.00  0.00           C  
HETATM   15  C13 UNL     1      -5.655   0.989  -0.437  1.00  0.00           C  
HETATM   16  C14 UNL     1      -6.681   0.688  -1.499  1.00  0.00           C  
HETATM   17  C15 UNL     1      -8.010   1.342  -1.079  1.00  0.00           C  
HETATM   18  C16 UNL     1      -8.209   1.365   0.399  1.00  0.00           C  
HETATM   19  C17 UNL     1      -7.767   2.671   1.027  1.00  0.00           C  
HETATM   20  C18 UNL     1      -9.608   1.120   0.891  1.00  0.00           C  
HETATM   21  C19 UNL     1     -10.626   0.852  -0.122  1.00  0.00           C  
HETATM   22  C20 UNL     1     -11.378  -0.252  -0.271  1.00  0.00           C  
HETATM   23  C21 UNL     1     -12.259  -0.085  -1.417  1.00  0.00           C  
HETATM   24  O3  UNL     1     -13.079  -0.935  -1.813  1.00  0.00           O  
HETATM   25  O4  UNL     1     -12.025   1.159  -1.974  1.00  0.00           O  
HETATM   26  C22 UNL     1     -11.110   1.813  -1.140  1.00  0.00           C  
HETATM   27  C23 UNL     1      -9.501  -0.003   1.924  1.00  0.00           C  
HETATM   28  C24 UNL     1      -8.010   0.072   2.339  1.00  0.00           C  
HETATM   29  C25 UNL     1      -7.463   0.161   0.936  1.00  0.00           C  
HETATM   30  O5  UNL     1      -8.064  -0.940   0.266  1.00  0.00           O  
HETATM   31  C26 UNL     1      -2.668  -0.524   0.563  1.00  0.00           C  
HETATM   32  C27 UNL     1       0.442  -2.881   0.838  1.00  0.00           C  
HETATM   33  C28 UNL     1       1.693  -3.681   0.536  1.00  0.00           C  
HETATM   34  O6  UNL     1       2.326  -3.996   1.732  1.00  0.00           O  
HETATM   35  C29 UNL     1       2.594  -2.851  -0.351  1.00  0.00           C  
HETATM   36  O7  UNL     1       2.831  -1.589   0.195  1.00  0.00           O  
HETATM   37  C30 UNL     1       4.172  -1.389   0.449  1.00  0.00           C  
HETATM   38  O8  UNL     1       4.707  -0.276  -0.212  1.00  0.00           O  
HETATM   39  C31 UNL     1       6.113  -0.351   0.075  1.00  0.00           C  
HETATM   40  C32 UNL     1       6.857   0.392  -0.994  1.00  0.00           C  
HETATM   41  O9  UNL     1       8.158   0.321  -0.996  1.00  0.00           O  
HETATM   42  C33 UNL     1       9.095   0.674  -0.155  1.00  0.00           C  
HETATM   43  O10 UNL     1       9.948   1.689  -0.727  1.00  0.00           O  
HETATM   44  C34 UNL     1      10.800   1.108  -1.668  1.00  0.00           C  
HETATM   45  C35 UNL     1      11.351   2.187  -2.555  1.00  0.00           C  
HETATM   46  O11 UNL     1      12.068   3.133  -1.821  1.00  0.00           O  
HETATM   47  C36 UNL     1      11.982   0.466  -0.928  1.00  0.00           C  
HETATM   48  O12 UNL     1      12.979   1.376  -0.649  1.00  0.00           O  
HETATM   49  C37 UNL     1      11.408  -0.027   0.388  1.00  0.00           C  
HETATM   50  O13 UNL     1      11.419   0.972   1.346  1.00  0.00           O  
HETATM   51  C38 UNL     1       9.988  -0.512   0.209  1.00  0.00           C  
HETATM   52  O14 UNL     1       9.567  -1.004   1.436  1.00  0.00           O  
HETATM   53  C39 UNL     1       6.232   0.379   1.400  1.00  0.00           C  
HETATM   54  O15 UNL     1       6.224   1.751   1.116  1.00  0.00           O  
HETATM   55  C40 UNL     1       4.994   0.114   2.258  1.00  0.00           C  
HETATM   56  O16 UNL     1       4.090   1.167   2.209  1.00  0.00           O  
HETATM   57  C41 UNL     1       4.339  -1.202   1.953  1.00  0.00           C  
HETATM   58  O17 UNL     1       5.115  -2.226   2.484  1.00  0.00           O  
HETATM   59  H1  UNL     1       1.473  -1.031  -3.044  1.00  0.00           H  
HETATM   60  H2  UNL     1       3.212  -1.344  -2.828  1.00  0.00           H  
HETATM   61  H3  UNL     1       2.293  -0.578  -1.511  1.00  0.00           H  
HETATM   62  H4  UNL     1       2.287  -3.470  -2.360  1.00  0.00           H  
HETATM   63  H5  UNL     1       0.414  -1.153  -0.407  1.00  0.00           H  
HETATM   64  H6  UNL     1      -0.916  -0.152  -0.554  1.00  0.00           H  
HETATM   65  H7  UNL     1      -2.289  -1.347  -2.694  1.00  0.00           H  
HETATM   66  H8  UNL     1      -2.183   0.403  -2.356  1.00  0.00           H  
HETATM   67  H9  UNL     1      -4.560  -0.614  -2.567  1.00  0.00           H  
HETATM   68  H10 UNL     1      -4.209  -1.445  -1.024  1.00  0.00           H  
HETATM   69  H11 UNL     1      -2.866   2.201  -1.691  1.00  0.00           H  
HETATM   70  H12 UNL     1      -4.586   2.730  -1.710  1.00  0.00           H  
HETATM   71  H13 UNL     1      -4.053   1.524  -2.914  1.00  0.00           H  
HETATM   72  H14 UNL     1      -2.527   1.525   0.066  1.00  0.00           H  
HETATM   73  H15 UNL     1      -3.267   1.243   2.371  1.00  0.00           H  
HETATM   74  H16 UNL     1      -4.299   2.375   1.488  1.00  0.00           H  
HETATM   75  H17 UNL     1      -5.691   0.865   2.824  1.00  0.00           H  
HETATM   76  H18 UNL     1      -4.685  -0.502   2.377  1.00  0.00           H  
HETATM   77  H19 UNL     1      -5.725  -0.912   0.441  1.00  0.00           H  
HETATM   78  H20 UNL     1      -5.719   2.080  -0.247  1.00  0.00           H  
HETATM   79  H21 UNL     1      -6.807  -0.404  -1.603  1.00  0.00           H  
HETATM   80  H22 UNL     1      -6.356   1.067  -2.487  1.00  0.00           H  
HETATM   81  H23 UNL     1      -8.057   2.344  -1.538  1.00  0.00           H  
HETATM   82  H24 UNL     1      -8.778   0.702  -1.540  1.00  0.00           H  
HETATM   83  H25 UNL     1      -7.610   3.447   0.242  1.00  0.00           H  
HETATM   84  H26 UNL     1      -6.929   2.570   1.737  1.00  0.00           H  
HETATM   85  H27 UNL     1      -8.584   3.133   1.662  1.00  0.00           H  
HETATM   86  H28 UNL     1      -9.993   1.991   1.506  1.00  0.00           H  
HETATM   87  H29 UNL     1     -11.299  -1.106   0.393  1.00  0.00           H  
HETATM   88  H30 UNL     1     -11.753   2.555  -0.539  1.00  0.00           H  
HETATM   89  H31 UNL     1     -10.361   2.395  -1.659  1.00  0.00           H  
HETATM   90  H32 UNL     1      -9.634  -0.998   1.519  1.00  0.00           H  
HETATM   91  H33 UNL     1     -10.106   0.154   2.811  1.00  0.00           H  
HETATM   92  H34 UNL     1      -7.696  -0.834   2.853  1.00  0.00           H  
HETATM   93  H35 UNL     1      -7.921   1.008   2.913  1.00  0.00           H  
HETATM   94  H36 UNL     1      -7.520  -1.730   0.519  1.00  0.00           H  
HETATM   95  H37 UNL     1      -1.979  -0.373   1.430  1.00  0.00           H  
HETATM   96  H38 UNL     1      -3.354  -1.328   0.820  1.00  0.00           H  
HETATM   97  H39 UNL     1      -0.340  -3.576   1.214  1.00  0.00           H  
HETATM   98  H40 UNL     1       0.656  -2.182   1.648  1.00  0.00           H  
HETATM   99  H41 UNL     1       1.422  -4.599   0.010  1.00  0.00           H  
HETATM  100  H42 UNL     1       2.429  -4.955   1.859  1.00  0.00           H  
HETATM  101  H43 UNL     1       3.566  -3.369  -0.434  1.00  0.00           H  
HETATM  102  H44 UNL     1       4.767  -2.273   0.155  1.00  0.00           H  
HETATM  103  H45 UNL     1       6.398  -1.402   0.110  1.00  0.00           H  
HETATM  104  H46 UNL     1       6.474  -0.043  -1.992  1.00  0.00           H  
HETATM  105  H47 UNL     1       6.440   1.458  -1.023  1.00  0.00           H  
HETATM  106  H48 UNL     1       8.779   1.122   0.793  1.00  0.00           H  
HETATM  107  H49 UNL     1      10.318   0.348  -2.284  1.00  0.00           H  
HETATM  108  H50 UNL     1      10.551   2.683  -3.133  1.00  0.00           H  
HETATM  109  H51 UNL     1      12.037   1.723  -3.294  1.00  0.00           H  
HETATM  110  H52 UNL     1      11.604   3.297  -0.957  1.00  0.00           H  
HETATM  111  H53 UNL     1      12.346  -0.383  -1.507  1.00  0.00           H  
HETATM  112  H54 UNL     1      13.674   1.413  -1.356  1.00  0.00           H  
HETATM  113  H55 UNL     1      12.009  -0.887   0.767  1.00  0.00           H  
HETATM  114  H56 UNL     1      11.524   1.887   0.986  1.00  0.00           H  
HETATM  115  H57 UNL     1       9.940  -1.289  -0.601  1.00  0.00           H  
HETATM  116  H58 UNL     1       9.988  -1.874   1.645  1.00  0.00           H  
HETATM  117  H59 UNL     1       7.123   0.048   1.918  1.00  0.00           H  
HETATM  118  H60 UNL     1       5.289   1.998   0.888  1.00  0.00           H  
HETATM  119  H61 UNL     1       5.352   0.065   3.323  1.00  0.00           H  
HETATM  120  H62 UNL     1       4.382   1.884   2.856  1.00  0.00           H  
HETATM  121  H63 UNL     1       3.357  -1.197   2.468  1.00  0.00           H  
HETATM  122  H64 UNL     1       4.894  -2.263   3.462  1.00  0.00           H  
CONECT    1    2   59   60   61
CONECT    2    3   35   62
CONECT    3    4
CONECT    4    5   32   63
CONECT    5    6
CONECT    6    7   31   64
CONECT    7    8   65   66
CONECT    8    9   67   68
CONECT    9   10   11   15
CONECT   10   69   70   71
CONECT   11   12   31   72
CONECT   12   13   73   74
CONECT   13   14   75   76
CONECT   14   15   29   77
CONECT   15   16   78
CONECT   16   17   79   80
CONECT   17   18   81   82
CONECT   18   19   20   29
CONECT   19   83   84   85
CONECT   20   21   27   86
CONECT   21   22   22   26
CONECT   22   23   87
CONECT   23   24   24   25
CONECT   25   26
CONECT   26   88   89
CONECT   27   28   90   91
CONECT   28   29   92   93
CONECT   29   30
CONECT   30   94
CONECT   31   95   96
CONECT   32   33   97   98
CONECT   33   34   35   99
CONECT   34  100
CONECT   35   36  101
CONECT   36   37
CONECT   37   38   57  102
CONECT   38   39
CONECT   39   40   53  103
CONECT   40   41  104  105
CONECT   41   42
CONECT   42   43   51  106
CONECT   43   44
CONECT   44   45   47  107
CONECT   45   46  108  109
CONECT   46  110
CONECT   47   48   49  111
CONECT   48  112
CONECT   49   50   51  113
CONECT   50  114
CONECT   51   52  115
CONECT   52  116
CONECT   53   54   55  117
CONECT   54  118
CONECT   55   56   57  119
CONECT   56  120
CONECT   57   58  121
CONECT   58  122
END

HMDB0034321
     RDKit          3D
Digitoxigenin 3-[glucosyl-(1->6)-glucosyl-(1->4)-2,6-dideoxyribohexoside]
122129  0  0  0  0  0  0  0  0999 V2000
    2.2328   -1.3460   -2.3133 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9083   -2.6809   -1.6813 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5307   -2.8722   -1.5665 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0177   -2.2095   -0.4506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3473   -2.1292   -0.5879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7977   -0.8267   -0.6376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5203   -0.5636   -1.9501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0192   -0.5386   -1.6143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2498    0.7531   -0.8951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9139    1.8671   -1.8863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3451    0.8040    0.3062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0257    1.3154    1.5366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1819    0.4278    1.9581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0160    0.1389    0.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6553    0.9892   -0.4367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6815    0.6880   -1.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0098    1.3417   -1.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2085    1.3653    0.3992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7667    2.6709    1.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6079    1.1200    0.8915 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6263    0.8520   -0.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3785   -0.2519   -0.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2588   -0.0855   -1.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0793   -0.9346   -1.8127 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0254    1.1591   -1.9743 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1097    1.8132   -1.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5012   -0.0029    1.9238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0096    0.0717    2.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4630    0.1614    0.9357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0636   -0.9399    0.2657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6678   -0.5240    0.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4418   -2.8814    0.8381 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6935   -3.6809    0.5356 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3265   -3.9957    1.7319 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5940   -2.8508   -0.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8309   -1.5887    0.1946 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1718   -1.3891    0.4491 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7075   -0.2759   -0.2121 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1135   -0.3512    0.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8574    0.3917   -0.9938 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1585    0.3210   -0.9958 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0948    0.6739   -0.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9480    1.6890   -0.7266 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8004    1.1076   -1.6680 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3510    2.1870   -2.5553 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0678    3.1328   -1.8210 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9824    0.4663   -0.9281 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9786    1.3763   -0.6492 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4083   -0.0272    0.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4194    0.9715    1.3461 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9877   -0.5116    0.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5668   -1.0044    1.4360 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2325    0.3788    1.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2245    1.7513    1.1163 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9939    0.1137    2.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0900    1.1666    2.2091 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3385   -1.2023    1.9526 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1150   -2.2261    2.4837 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4729   -1.0309   -3.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2122   -1.3439   -2.8282 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5243    1.8870    0.9858 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9879   -1.8741    1.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1225    0.0478    1.9179 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2889    1.9975    0.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3521    0.0648    3.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3820    1.8843    2.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3571   -1.1970    2.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8941   -2.2627    3.4619 H   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

Not Available

Chemical Formula

C₄₁H₆₄O₁₇

Average Molecular Weight

828.9367

Monoisotopic Molecular Weight

828.414350622

IUPAC Name

4-{11-hydroxy-5-[(4-hydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}-2,5-dihydrofuran-2-one

Traditional Name

CAS Registry Number

220710-06-5

SMILES

CC1OC(CC(O)C1OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)OC1CCC2(C)C(CCC3C2CCC2(C)C(CCC32O)C2=CC(=O)OC2)C1

InChI Identifier

InChI=1S/C41H64O17/c1-18-36(58-38-35(50)33(48)31(46)27(57-38)17-53-37-34(49)32(47)30(45)26(15-42)56-37)25(43)14-29(54-18)55-21-6-9-39(2)20(13-21)4-5-24-23(39)7-10-40(3)22(8-11-41(24,40)51)19-12-28(44)52-16-19/h12,18,20-27,29-38,42-43,45-51H,4-11,13-17H2,1-3H3

InChI Key

NQKAYUABNWNCPK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cardenolide glycosides and derivatives. Cardenolide glycosides and derivatives are compounds containing a carbohydrate glycosidically bound to the cardenolide moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid lactones

Direct Parent

Cardenolide glycosides and derivatives

Alternative Parents

Substituents

Cardanolide-glycoside
Steroidal glycoside
14-hydroxysteroid
Hydroxysteroid
Disaccharide
Glycosyl compound
O-glycosyl compound
2-furanone
Oxane
Cyclic alcohol
Dihydrofuran
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Carboxylic acid ester
Secondary alcohol
Lactone
Polyol
Acetal
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Primary alcohol
Alcohol
Organic oxygen compound
Organic oxide
Carbonyl group
Hydrocarbon derivative
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0034321)

Tissue

Nervous tissue

Hepatic tissue (HMDB: HMDB0034321)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034321)

Source

Endogenous

Endogenous (HMDB: HMDB0034321)

Plant

Plant (HMDB: HMDB0034321)

Animal

Animal (HMDB: HMDB0034321)

Exogenous

Food

Food (HMDB: HMDB0034321)

Tea

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Exogenous (HMDB: HMDB0034321)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0034321)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0034321)

Lipid metabolism pathway (HMDB: HMDB0034321)

Cellular process

Cell signaling (HMDB: HMDB0034321)

Biochemical process

Lipid transport (HMDB: HMDB0034321)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0034321)

Molecular messenger

Signaling molecule (HMDB: HMDB0034321)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0034321)

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	0.54 g/L	ALOGPS
logP	-0.7	ALOGPS
logP	-0.3	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	7.18	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	263.75 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	197.83 m³·mol⁻¹	ChemAxon
Polarizability	87.41 Å³	ChemAxon
Number of Rings	8	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-2H]-	296.467	30932474
DeepCCS	[M+Na]+	270.789	30932474
AllCCS	[M+H]+	271.6	32859911
AllCCS	[M+H-H2O]+	271.9	32859911
AllCCS	[M+NH4]+	271.3	32859911
AllCCS	[M+Na]+	271.2	32859911
AllCCS	[M-H]-	252.5	32859911
AllCCS	[M+Na-2H]-	257.7	32859911
AllCCS	[M+HCOO]-	263.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Digitoxigenin 3-[glucosyl-(1->6)-glucosyl-(1->4)-2,6-dideoxyribohexoside]	CC1OC(CC(O)C1OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)OC1CCC2(C)C(CCC3C2CCC2(C)C(CCC32O)C2=CC(=O)OC2)C1	4298.4	Standard polar	33892256
Digitoxigenin 3-[glucosyl-(1->6)-glucosyl-(1->4)-2,6-dideoxyribohexoside]	CC1OC(CC(O)C1OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)OC1CCC2(C)C(CCC3C2CCC2(C)C(CCC32O)C2=CC(=O)OC2)C1	5661.2	Standard non polar	33892256
Digitoxigenin 3-[glucosyl-(1->6)-glucosyl-(1->4)-2,6-dideoxyribohexoside]	CC1OC(CC(O)C1OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)OC1CCC2(C)C(CCC3C2CCC2(C)C(CCC32O)C2=CC(=O)OC2)C1	6820.3	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Digitoxigenin 3-[glucosyl-(1->6)-glucosyl-(1->4)-2,6-dideoxyribohexoside] 10V, Positive-QTOF	splash10-0bvr-0109732780-89cf6c75889c2d19dbca	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Digitoxigenin 3-[glucosyl-(1->6)-glucosyl-(1->4)-2,6-dideoxyribohexoside] 20V, Positive-QTOF	splash10-0a70-0209421000-593cecebd98a314d29cf	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Digitoxigenin 3-[glucosyl-(1->6)-glucosyl-(1->4)-2,6-dideoxyribohexoside] 40V, Positive-QTOF	splash10-0bw9-0419520010-42c54e3fdf7aaf11c9f8	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Digitoxigenin 3-[glucosyl-(1->6)-glucosyl-(1->4)-2,6-dideoxyribohexoside] 10V, Negative-QTOF	splash10-056r-2516232290-d4949c8b234175921023	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Digitoxigenin 3-[glucosyl-(1->6)-glucosyl-(1->4)-2,6-dideoxyribohexoside] 20V, Negative-QTOF	splash10-0r6s-2409220010-9119732bd5d96c6be82d	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Digitoxigenin 3-[glucosyl-(1->6)-glucosyl-(1->4)-2,6-dideoxyribohexoside] 40V, Negative-QTOF	splash10-0kfw-1109000000-c3be37145a11a06c071f	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Digitoxigenin 3-[glucosyl-(1->6)-glucosyl-(1->4)-2,6-dideoxyribohexoside] 10V, Negative-QTOF	splash10-004i-0001000190-3458a5e9419e8f525b3c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Digitoxigenin 3-[glucosyl-(1->6)-glucosyl-(1->4)-2,6-dideoxyribohexoside] 20V, Negative-QTOF	splash10-0a6r-6204323790-08109204bb27b9317120	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Digitoxigenin 3-[glucosyl-(1->6)-glucosyl-(1->4)-2,6-dideoxyribohexoside] 40V, Negative-QTOF	splash10-003r-2902200000-a615c89bc95201ac477a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Digitoxigenin 3-[glucosyl-(1->6)-glucosyl-(1->4)-2,6-dideoxyribohexoside] 10V, Positive-QTOF	splash10-0550-0003930040-827d83d09dbda5f4bf34	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Digitoxigenin 3-[glucosyl-(1->6)-glucosyl-(1->4)-2,6-dideoxyribohexoside] 20V, Positive-QTOF	splash10-05p9-0322910030-6e9372544639bab632a8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Digitoxigenin 3-[glucosyl-(1->6)-glucosyl-(1->4)-2,6-dideoxyribohexoside] 40V, Positive-QTOF	splash10-054k-4906211030-4a1eab9aa730b68094cf	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)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
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

FDB012673

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

75072220

PDB ID

Not Available

ChEBI ID

189930

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Digitoxigenin 3-[glucosyl-(1->6)-glucosyl-(1->4)-2,6-dideoxyribohexoside] (HMDB0034321)

MOL for HMDB0034321 (Digitoxigenin 3-[glucosyl-(1->6)-glucosyl-(1->4)-2,6-dideoxyribohexoside])

3D MOL for HMDB0034321 (Digitoxigenin 3-[glucosyl-(1->6)-glucosyl-(1->4)-2,6-dideoxyribohexoside])

3D SDF for HMDB0034321 (Digitoxigenin 3-[glucosyl-(1->6)-glucosyl-(1->4)-2,6-dideoxyribohexoside])

3D-SDF for HMDB0034321 (Digitoxigenin 3-[glucosyl-(1->6)-glucosyl-(1->4)-2,6-dideoxyribohexoside])

PDB for HMDB0034321 (Digitoxigenin 3-[glucosyl-(1->6)-glucosyl-(1->4)-2,6-dideoxyribohexoside])

3D PDB for HMDB0034321 (Digitoxigenin 3-[glucosyl-(1->6)-glucosyl-(1->4)-2,6-dideoxyribohexoside])

SMILES for HMDB0034321 (Digitoxigenin 3-[glucosyl-(1->6)-glucosyl-(1->4)-2,6-dideoxyribohexoside])

INCHI for HMDB0034321 (Digitoxigenin 3-[glucosyl-(1->6)-glucosyl-(1->4)-2,6-dideoxyribohexoside])

Structure for HMDB0034321 (Digitoxigenin 3-[glucosyl-(1->6)-glucosyl-(1->4)-2,6-dideoxyribohexoside])

3D Structure for HMDB0034321 (Digitoxigenin 3-[glucosyl-(1->6)-glucosyl-(1->4)-2,6-dideoxyribohexoside])

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra

NMR Spectra