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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:39:19 UTC

Update Date

2022-03-07 02:56:08 UTC

HMDB ID

HMDB0039262

Secondary Accession Numbers

HMDB39262

Metabolite Identification

Common Name

Sanguiin H2

Description

Sanguiin H2 belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. Sanguiin H2 is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, sanguiin H2 has been detected, but not quantified in, a few different foods, such as herbs and spices, red raspberries, and tea. This could make sanguiin H2 a potential biomarker for the consumption of these foods.

Structure

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


  Mrv0541 09121200392D          

 79 87  0  0  0  0            999 V2000
    1.9689    1.2384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9689    0.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308   -0.2218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9689   -1.0478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8254   -1.0478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0795   -1.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5714   -1.8732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5081   -1.6192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7943    2.7626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9689    2.7626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9689    1.8738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308    1.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8416    3.4613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0162    3.4613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6348    2.7626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1902    2.7626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5714    3.4613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5875    3.4613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9689    4.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5875    4.8587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.8587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.0327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6348   -3.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3974   -4.0327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3501   -3.5246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3501   -2.6992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6514   -2.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6987   -2.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6981   -2.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6981   -3.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4602   -4.0327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7470   -2.6992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0487   -2.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0487   -1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7470   -1.1111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1756    4.8587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7943    4.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1756    3.4613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    3.4613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5714    4.8587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1902    4.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6348    4.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0162    4.8587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743    1.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4295    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743   -0.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6363   -0.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0810   -0.9205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8430    0.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0810    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6363    1.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0810    1.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4457    0.9844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4457    0.1589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7470   -0.2218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0487    0.1589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3501   -0.2218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3501   -1.0478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6514   -1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0162   -0.2218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3335    0.4764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3501    1.3651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0487    0.9844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7470    1.3651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7470    2.1911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4446    0.2862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.2218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8254    0.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8254   -0.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3173    1.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3808    1.1751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0810   -0.9844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2082   -0.2218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8430    0.0956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1756   -0.6665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6836   -0.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8103   -1.4924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  2 70  1  0  0  0  0
  3  4  1  0  0  0  0
  3 77  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 69  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 30  1  0  0  0  0
 10 11  2  0  0  0  0
 10 40  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 12 13  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 44  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 72  1  0  0  0  0
 18 19  1  0  0  0  0
 18 43  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 39  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 32  1  0  0  0  0
 24 25  1  0  0  0  0
 24 29  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 35  1  0  0  0  0
 28 29  1  0  0  0  0
 28 61  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 60  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 42 43  1  0  0  0  0
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 46 47  2  0  0  0  0
 46 53  1  0  0  0  0
 47 48  1  0  0  0  0
 47 78  1  0  0  0  0
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 74 75  2  0  0  0  0
 75 76  1  0  0  0  0
 77 78  1  0  0  0  0
 78 79  2  0  0  0  0
M  END

HMDB0039262
     RDKit          3D
Sanguiin H2
111119  0  0  0  0  0  0  0  0999 V2000
    4.4955   -6.1783    4.9877 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8630   -5.6632    4.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9401   -6.4244    3.3613 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1468   -4.2625    3.6760 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1212   -3.5747    4.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3978   -2.2762    4.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3674   -1.5608    4.7506 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7074   -1.6366    3.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0661   -0.3554    2.7705 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7340   -2.3046    2.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9951   -1.7301    1.2465 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7346   -1.1494    0.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5866   -1.9938   -0.4569 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6861   -3.3431   -0.1385 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3517   -1.5160   -1.4557 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2396   -2.3404   -2.1806 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2527   -0.1636   -1.7725 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0981    0.2076   -2.8325 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3969    0.7459   -1.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6188    0.2320   -0.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5332    0.8964    0.6814 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6114    0.7514    1.9577 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5192    1.6031    0.1794 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2042    1.7670   -0.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2185    3.2376    0.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6135    3.9313   -0.9719 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2373    2.9179   -1.7052 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3834    2.9616   -2.4694 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1624    2.9163   -3.7581 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7908    3.0503   -2.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3541    4.3129   -2.5447 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6506    4.6360   -2.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1052    5.8919   -2.7741 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5020    3.7451   -1.7852 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8459    4.0888   -1.5995 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9863    2.5484   -1.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9412    1.6786   -0.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6337    2.1210   -1.5655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5411    3.4466    0.0381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2716    2.5049   -0.6847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6384    2.9325   -0.5357 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4058    3.3877   -1.5761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8332    3.4250   -2.7208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7939    3.8140   -1.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4874    3.7430   -0.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7965    4.1682   -0.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4741    4.0796    1.0923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4764    4.6886   -1.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7979    5.1139   -1.0742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7889    4.7654   -2.4135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4517    5.2842   -3.5049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4810    4.3328   -2.5007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1593    1.1316   -0.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5407    0.1769   -1.0927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7376   -0.5681   -0.9572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5665   -0.5351   -1.8963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0917   -1.3790    0.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2202   -0.9171    0.9117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6388   -1.4532    2.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7795   -0.9288    2.7326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9378   -2.4798    2.6415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2706   -3.0884    3.8393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7960   -2.9679    1.9487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0974   -4.0078    2.5501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3784   -2.4370    0.7440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3567   -3.2403    0.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2049   -2.8212   -0.5802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3860   -3.7675   -1.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7073   -5.0902   -1.3116 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1265   -6.0068   -1.9801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8806   -5.5162   -0.7078 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 09121200392D          

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M  END
> <DATABASE_ID>
HMDB0039262

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C1=CC(O)=C(O)C(OC2=C3C(=C(O)C(O)=C2O)C2=C(C=C(O)C(O)=C2O)C(=O)OCC2OC(OC(=O)C4=CC(O)=C(O)C(O)=C4)C4OC(=O)C5=CC(O)=C(O)C(O)=C5C5=C(C=C(O)C(O)=C5O)C(=O)OC4C2OC3=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C48H32O31/c49-14-2-10(3-15(50)27(14)55)43(68)79-48-41-40(77-45(70)12-6-18(53)29(57)32(60)22(12)23-13(46(71)78-41)7-19(54)30(58)33(23)61)38-21(75-48)8-73-44(69)11-5-17(52)31(59)34(62)24(11)25-26(47(72)76-38)39(37(65)36(64)35(25)63)74-20-4-9(42(66)67)1-16(51)28(20)56/h1-7,21,38,40-41,48-65H,8H2,(H,66,67)

> <INCHI_KEY>
VQIUUNUVZNWSSC-UHFFFAOYSA-N

> <FORMULA>
C48H32O31

> <MOLECULAR_WEIGHT>
1104.7491

> <EXACT_MASS>
1104.092754306

> <JCHEM_ACCEPTOR_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
96.95983559795457

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
18

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-20-(3,4,5-trihydroxybenzoyloxy)-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]nonatriaconta-5(10),6,8,11,13,15,26(31),27,29,32,34,36-dodecaen-36-yl]oxy}-4,5-dihydroxybenzoic acid

> <ALOGPS_LOGP>
3.63

> <JCHEM_LOGP>
4.0891787399999995

> <ALOGPS_LOGS>
-2.92

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.151147771633455

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9186863174089686

> <JCHEM_PKA_STRONGEST_BASIC>
-6.17566903383855

> <JCHEM_POLAR_SURFACE_AREA>
531.1700000000002

> <JCHEM_REFRACTIVITY>
250.36210000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.34e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-20-(3,4,5-trihydroxybenzoyloxy)-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]nonatriaconta-5(10),6,8,11,13,15,26(31),27,29,32,34,36-dodecaen-36-yl]oxy}-4,5-dihydroxybenzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039262
     RDKit          3D
Sanguiin H2
111119  0  0  0  0  0  0  0  0999 V2000
    4.4955   -6.1783    4.9877 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8630   -5.6632    4.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9401   -6.4244    3.3613 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1468   -4.2625    3.6760 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1212   -3.5747    4.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3978   -2.2762    4.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3674   -1.5608    4.7506 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7074   -1.6366    3.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0661   -0.3554    2.7705 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7340   -2.3046    2.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9951   -1.7301    1.2465 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7346   -1.1494    0.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5866   -1.9938   -0.4569 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6861   -3.3431   -0.1385 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3517   -1.5160   -1.4557 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2396   -2.3404   -2.1806 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2527   -0.1636   -1.7725 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0981    0.2076   -2.8325 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3969    0.7459   -1.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6188    0.2320   -0.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5332    0.8964    0.6814 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6114    0.7514    1.9577 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5192    1.6031    0.1794 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2042    1.7670   -0.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2185    3.2376    0.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6135    3.9313   -0.9719 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2373    2.9179   -1.7052 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3834    2.9616   -2.4694 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1624    2.9163   -3.7581 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7908    3.0503   -2.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3541    4.3129   -2.5447 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6506    4.6360   -2.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1052    5.8919   -2.7741 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5020    3.7451   -1.7852 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8459    4.0888   -1.5995 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9863    2.5484   -1.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9412    1.6786   -0.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6337    2.1210   -1.5655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5411    3.4466    0.0381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2716    2.5049   -0.6847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6384    2.9325   -0.5357 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4058    3.3877   -1.5761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8332    3.4250   -2.7208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7939    3.8140   -1.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4874    3.7430   -0.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7965    4.1682   -0.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4741    4.0796    1.0923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4764    4.6886   -1.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7979    5.1139   -1.0742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7889    4.7654   -2.4135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4517    5.2842   -3.5049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4810    4.3328   -2.5007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1593    1.1316   -0.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5407    0.1769   -1.0927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7376   -0.5681   -0.9572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5665   -0.5351   -1.8963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0917   -1.3790    0.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2202   -0.9171    0.9117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6388   -1.4532    2.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7795   -0.9288    2.7326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9378   -2.4798    2.6415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2706   -3.0884    3.8393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7960   -2.9679    1.9487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0974   -4.0078    2.5501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3784   -2.4370    0.7440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3567   -3.2403    0.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2049   -2.8212   -0.5802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3860   -3.7675   -1.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7073   -5.0902   -1.3116 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1265   -6.0068   -1.9801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8806   -5.5162   -0.7078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1974   -6.8562   -0.7855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6958   -4.6339   -0.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8703   -5.0921    0.5324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6533   -1.4729   -0.7101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2470   -1.2485   -1.9697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4887   -0.4809    0.1508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8234    0.7992    0.4903 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4720   -3.6288    2.6560 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1865   -7.0296    2.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6504   -4.0818    5.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8823   -1.9863    5.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7644    0.1246    3.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3118   -3.9356   -0.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8156   -2.0169   -2.9197 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0477    1.1222   -3.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0126    1.6073   -1.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1233    3.5940    1.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1369    4.4498   -1.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2903    4.6891   -0.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7477    5.0535   -3.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5157    6.5744   -3.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1634    4.9837   -1.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8883    1.9081   -0.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0669    2.5777   -1.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0050    3.3475    0.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0289    3.7033    1.9247 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2902    5.0606   -0.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9390    5.3416   -4.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9534    4.4058   -3.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9179    1.0680    0.7408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8479   -0.1028    0.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1545   -1.2547    3.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0765   -2.7565    4.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7190   -4.1627    2.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
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M  END

HEADER    PROTEIN                                 12-SEP-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-12         0                                  
HETATM    1  O   UNK     0       3.675   2.312   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       3.675   1.126   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.097  -0.414   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       3.675  -1.956   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.541  -1.956   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.015  -2.904   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.067  -3.497   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.000  -3.260   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.948  -3.023   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       5.216   5.157   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.675   5.157   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.675   3.498   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       5.097   3.378   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -3.438   6.461   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -1.897   6.461   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.185   5.157   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.355   5.157   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.067   6.461   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.963   6.461   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.675   7.765   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.963   9.070   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       0.000  -9.070   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.000  -7.528   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.185  -6.817   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -2.608  -7.528   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -4.387  -6.579   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -4.387  -5.039   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.083  -4.327   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.304  -5.275   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.000  -4.564   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.303  -5.275   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.303  -6.817   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       2.726  -7.528   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -6.994  -5.039   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -5.691  -4.327   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -5.691  -2.786   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -6.994  -2.074   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       5.928   9.070   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       5.216   7.765   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.928   6.461   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       7.469   6.461   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       1.067   9.070   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       0.355   7.765   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -1.185   7.765   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -1.897   9.070   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       7.232   2.074   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       6.402   0.770   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       7.232  -0.533   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       8.654  -0.533   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       9.485  -1.718   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      10.907   0.770   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       9.485   0.770   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       8.654   2.074   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       9.485   3.378   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      -8.299   1.838   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -8.299   0.297   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -6.994  -0.414   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -5.691   0.297   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      -4.387  -0.414   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      -4.387  -1.956   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -3.083  -2.786   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      -1.897  -0.414   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      -2.489   0.889   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      -4.387   2.548   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0      -5.691   1.838   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      -6.994   2.548   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0      -6.994   4.090   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      -0.830   0.534   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0       0.000  -0.414   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0       1.541   1.126   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0       1.541  -0.178   0.000  0.00  0.00           O+0
HETATM   72  C   UNK     0       0.592   2.312   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0      -0.711   2.194   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      -9.485  -1.838   0.000  0.00  0.00           O+0
HETATM   75  C   UNK     0      -9.722  -0.414   0.000  0.00  0.00           C+0
HETATM   76  O   UNK     0     -10.907   0.178   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0       5.928  -1.244   0.000  0.00  0.00           O+0
HETATM   78  C   UNK     0       6.876  -1.600   0.000  0.00  0.00           C+0
HETATM   79  O   UNK     0       7.113  -2.786   0.000  0.00  0.00           O+0
CONECT    1    2   12                                                       
CONECT    2    1    3   70                                                  
CONECT    3    2    4   77                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   69                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   30                                                  
CONECT    9    8                                                            
CONECT   10   11   40                                                       
CONECT   11   10   12   19                                                  
CONECT   12    1   11   13                                                  
CONECT   13   12                                                            
CONECT   14   15                                                            
CONECT   15   14   16   44                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   72                                                  
CONECT   18   17   19   43                                                  
CONECT   19   11   18   20                                                  
CONECT   20   19   21   39                                                  
CONECT   21   20                                                            
CONECT   22   23                                                            
CONECT   23   22   24   32                                                  
CONECT   24   23   25   29                                                  
CONECT   25   24                                                            
CONECT   26   27                                                            
CONECT   27   26   28   35                                                  
CONECT   28   27   29   61                                                  
CONECT   29   24   28   30                                                  
CONECT   30    8   29   31                                                  
CONECT   31   30   32                                                       
CONECT   32   23   31   33                                                  
CONECT   33   32                                                            
CONECT   34   35                                                            
CONECT   35   27   34   36                                                  
CONECT   36   35   37   60                                                  
CONECT   37   36                                                            
CONECT   38   39                                                            
CONECT   39   20   38   40                                                  
CONECT   40   10   39   41                                                  
CONECT   41   40                                                            
CONECT   42   43                                                            
CONECT   43   18   42   44                                                  
CONECT   44   15   43   45                                                  
CONECT   45   44                                                            
CONECT   46   47   53                                                       
CONECT   47   46   48   78                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50   52                                                  
CONECT   50   49                                                            
CONECT   51   52                                                            
CONECT   52   49   51   53                                                  
CONECT   53   46   52   54                                                  
CONECT   54   53                                                            
CONECT   55   56   66                                                       
CONECT   56   55   57   75                                                  
CONECT   57   56   58                                                       
CONECT   58   57   59   65                                                  
CONECT   59   58   60                                                       
CONECT   60   36   59   61                                                  
CONECT   61   28   60   62                                                  
CONECT   62   61   63   68                                                  
CONECT   63   62                                                            
CONECT   64   65                                                            
CONECT   65   58   64   66                                                  
CONECT   66   55   65   67                                                  
CONECT   67   66                                                            
CONECT   68   62   69                                                       
CONECT   69    5   68   70                                                  
CONECT   70    2   69   71                                                  
CONECT   71   70   72                                                       
CONECT   72   17   71   73                                                  
CONECT   73   72                                                            
CONECT   74   75                                                            
CONECT   75   56   74   76                                                  
CONECT   76   75                                                            
CONECT   77    3   78                                                       
CONECT   78   47   77   79                                                  
CONECT   79   78                                                            
MASTER        0    0    0    0    0    0    0    0   79    0  174    0
END

COMPND    HMDB0039262
HETATM    1  O1  UNL     1       4.495  -6.178   4.988  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.863  -5.663   4.032  1.00  0.00           C  
HETATM    3  O2  UNL     1       2.940  -6.424   3.361  1.00  0.00           O  
HETATM    4  C2  UNL     1       4.147  -4.262   3.676  1.00  0.00           C  
HETATM    5  C3  UNL     1       5.121  -3.575   4.386  1.00  0.00           C  
HETATM    6  C4  UNL     1       5.398  -2.276   4.058  1.00  0.00           C  
HETATM    7  O3  UNL     1       6.367  -1.561   4.751  1.00  0.00           O  
HETATM    8  C5  UNL     1       4.707  -1.637   3.016  1.00  0.00           C  
HETATM    9  O4  UNL     1       5.066  -0.355   2.770  1.00  0.00           O  
HETATM   10  C6  UNL     1       3.734  -2.305   2.304  1.00  0.00           C  
HETATM   11  O5  UNL     1       2.995  -1.730   1.247  1.00  0.00           O  
HETATM   12  C7  UNL     1       3.735  -1.149   0.217  1.00  0.00           C  
HETATM   13  C8  UNL     1       4.587  -1.994  -0.457  1.00  0.00           C  
HETATM   14  O6  UNL     1       4.686  -3.343  -0.138  1.00  0.00           O  
HETATM   15  C9  UNL     1       5.352  -1.516  -1.456  1.00  0.00           C  
HETATM   16  O7  UNL     1       6.240  -2.340  -2.181  1.00  0.00           O  
HETATM   17  C10 UNL     1       5.253  -0.164  -1.773  1.00  0.00           C  
HETATM   18  O8  UNL     1       6.098   0.208  -2.832  1.00  0.00           O  
HETATM   19  C11 UNL     1       4.397   0.746  -1.113  1.00  0.00           C  
HETATM   20  C12 UNL     1       3.619   0.232  -0.102  1.00  0.00           C  
HETATM   21  C13 UNL     1       2.533   0.896   0.681  1.00  0.00           C  
HETATM   22  O9  UNL     1       2.611   0.751   1.958  1.00  0.00           O  
HETATM   23  O10 UNL     1       1.519   1.603   0.179  1.00  0.00           O  
HETATM   24  C14 UNL     1       0.204   1.767  -0.049  1.00  0.00           C  
HETATM   25  C15 UNL     1      -0.219   3.238   0.117  1.00  0.00           C  
HETATM   26  C16 UNL     1       0.613   3.931  -0.972  1.00  0.00           C  
HETATM   27  O11 UNL     1       1.237   2.918  -1.705  1.00  0.00           O  
HETATM   28  C17 UNL     1       2.383   2.962  -2.469  1.00  0.00           C  
HETATM   29  O12 UNL     1       2.162   2.916  -3.758  1.00  0.00           O  
HETATM   30  C18 UNL     1       3.791   3.050  -2.154  1.00  0.00           C  
HETATM   31  C19 UNL     1       4.354   4.313  -2.545  1.00  0.00           C  
HETATM   32  C20 UNL     1       5.651   4.636  -2.363  1.00  0.00           C  
HETATM   33  O13 UNL     1       6.105   5.892  -2.774  1.00  0.00           O  
HETATM   34  C21 UNL     1       6.502   3.745  -1.785  1.00  0.00           C  
HETATM   35  O14 UNL     1       7.846   4.089  -1.599  1.00  0.00           O  
HETATM   36  C22 UNL     1       5.986   2.548  -1.415  1.00  0.00           C  
HETATM   37  O15 UNL     1       6.941   1.679  -0.826  1.00  0.00           O  
HETATM   38  C23 UNL     1       4.634   2.121  -1.565  1.00  0.00           C  
HETATM   39  O16 UNL     1      -1.541   3.447   0.038  1.00  0.00           O  
HETATM   40  C24 UNL     1      -2.272   2.505  -0.685  1.00  0.00           C  
HETATM   41  O17 UNL     1      -3.638   2.932  -0.536  1.00  0.00           O  
HETATM   42  C25 UNL     1      -4.406   3.388  -1.576  1.00  0.00           C  
HETATM   43  O18 UNL     1      -3.833   3.425  -2.721  1.00  0.00           O  
HETATM   44  C26 UNL     1      -5.794   3.814  -1.438  1.00  0.00           C  
HETATM   45  C27 UNL     1      -6.487   3.743  -0.250  1.00  0.00           C  
HETATM   46  C28 UNL     1      -7.797   4.168  -0.133  1.00  0.00           C  
HETATM   47  O19 UNL     1      -8.474   4.080   1.092  1.00  0.00           O  
HETATM   48  C29 UNL     1      -8.476   4.689  -1.212  1.00  0.00           C  
HETATM   49  O20 UNL     1      -9.798   5.114  -1.074  1.00  0.00           O  
HETATM   50  C30 UNL     1      -7.789   4.765  -2.413  1.00  0.00           C  
HETATM   51  O21 UNL     1      -8.452   5.284  -3.505  1.00  0.00           O  
HETATM   52  C31 UNL     1      -6.481   4.333  -2.501  1.00  0.00           C  
HETATM   53  C32 UNL     1      -2.159   1.132  -0.109  1.00  0.00           C  
HETATM   54  O22 UNL     1      -2.541   0.177  -1.093  1.00  0.00           O  
HETATM   55  C33 UNL     1      -3.738  -0.568  -0.957  1.00  0.00           C  
HETATM   56  O23 UNL     1      -4.567  -0.535  -1.896  1.00  0.00           O  
HETATM   57  C34 UNL     1      -4.092  -1.379   0.208  1.00  0.00           C  
HETATM   58  C35 UNL     1      -5.220  -0.917   0.912  1.00  0.00           C  
HETATM   59  C36 UNL     1      -5.639  -1.453   2.103  1.00  0.00           C  
HETATM   60  O24 UNL     1      -6.779  -0.929   2.733  1.00  0.00           O  
HETATM   61  C37 UNL     1      -4.938  -2.480   2.642  1.00  0.00           C  
HETATM   62  O25 UNL     1      -5.271  -3.088   3.839  1.00  0.00           O  
HETATM   63  C38 UNL     1      -3.796  -2.968   1.949  1.00  0.00           C  
HETATM   64  O26 UNL     1      -3.097  -4.008   2.550  1.00  0.00           O  
HETATM   65  C39 UNL     1      -3.378  -2.437   0.744  1.00  0.00           C  
HETATM   66  C40 UNL     1      -2.357  -3.240   0.018  1.00  0.00           C  
HETATM   67  C41 UNL     1      -1.205  -2.821  -0.580  1.00  0.00           C  
HETATM   68  C42 UNL     1      -0.386  -3.767  -1.245  1.00  0.00           C  
HETATM   69  C43 UNL     1      -0.707  -5.090  -1.312  1.00  0.00           C  
HETATM   70  O27 UNL     1       0.126  -6.007  -1.980  1.00  0.00           O  
HETATM   71  C44 UNL     1      -1.881  -5.516  -0.708  1.00  0.00           C  
HETATM   72  O28 UNL     1      -2.197  -6.856  -0.785  1.00  0.00           O  
HETATM   73  C45 UNL     1      -2.696  -4.634  -0.058  1.00  0.00           C  
HETATM   74  O29 UNL     1      -3.870  -5.092   0.532  1.00  0.00           O  
HETATM   75  C46 UNL     1      -0.653  -1.473  -0.710  1.00  0.00           C  
HETATM   76  O30 UNL     1      -0.247  -1.249  -1.970  1.00  0.00           O  
HETATM   77  O31 UNL     1      -0.489  -0.481   0.151  1.00  0.00           O  
HETATM   78  C47 UNL     1      -0.823   0.799   0.490  1.00  0.00           C  
HETATM   79  C48 UNL     1       3.472  -3.629   2.656  1.00  0.00           C  
HETATM   80  H1  UNL     1       3.187  -7.030   2.587  1.00  0.00           H  
HETATM   81  H2  UNL     1       5.650  -4.082   5.197  1.00  0.00           H  
HETATM   82  H3  UNL     1       6.882  -1.986   5.502  1.00  0.00           H  
HETATM   83  H4  UNL     1       5.764   0.125   3.270  1.00  0.00           H  
HETATM   84  H5  UNL     1       5.312  -3.936  -0.637  1.00  0.00           H  
HETATM   85  H6  UNL     1       6.816  -2.017  -2.920  1.00  0.00           H  
HETATM   86  H7  UNL     1       6.048   1.122  -3.207  1.00  0.00           H  
HETATM   87  H8  UNL     1       0.013   1.607  -1.172  1.00  0.00           H  
HETATM   88  H9  UNL     1       0.123   3.594   1.137  1.00  0.00           H  
HETATM   89  H10 UNL     1      -0.137   4.450  -1.592  1.00  0.00           H  
HETATM   90  H11 UNL     1       1.290   4.689  -0.552  1.00  0.00           H  
HETATM   91  H12 UNL     1       3.748   5.053  -3.054  1.00  0.00           H  
HETATM   92  H13 UNL     1       5.516   6.574  -3.206  1.00  0.00           H  
HETATM   93  H14 UNL     1       8.163   4.984  -1.890  1.00  0.00           H  
HETATM   94  H15 UNL     1       7.888   1.908  -0.691  1.00  0.00           H  
HETATM   95  H16 UNL     1      -2.067   2.578  -1.769  1.00  0.00           H  
HETATM   96  H17 UNL     1      -6.005   3.348   0.629  1.00  0.00           H  
HETATM   97  H18 UNL     1      -8.029   3.703   1.925  1.00  0.00           H  
HETATM   98  H19 UNL     1     -10.290   5.061  -0.203  1.00  0.00           H  
HETATM   99  H20 UNL     1      -7.939   5.342  -4.387  1.00  0.00           H  
HETATM  100  H21 UNL     1      -5.953   4.406  -3.460  1.00  0.00           H  
HETATM  101  H22 UNL     1      -2.918   1.068   0.741  1.00  0.00           H  
HETATM  102  H23 UNL     1      -5.848  -0.103   0.501  1.00  0.00           H  
HETATM  103  H24 UNL     1      -7.154  -1.255   3.594  1.00  0.00           H  
HETATM  104  H25 UNL     1      -6.077  -2.756   4.345  1.00  0.00           H  
HETATM  105  H26 UNL     1      -2.267  -4.456   2.320  1.00  0.00           H  
HETATM  106  H27 UNL     1       0.548  -3.460  -1.747  1.00  0.00           H  
HETATM  107  H28 UNL     1      -0.164  -6.973  -1.999  1.00  0.00           H  
HETATM  108  H29 UNL     1      -3.011  -7.226  -0.370  1.00  0.00           H  
HETATM  109  H30 UNL     1      -4.230  -6.006   0.455  1.00  0.00           H  
HETATM  110  H31 UNL     1      -0.867   0.892   1.622  1.00  0.00           H  
HETATM  111  H32 UNL     1       2.719  -4.163   2.112  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   80
CONECT    4    5    5   79
CONECT    5    6   81
CONECT    6    7    8    8
CONECT    7   82
CONECT    8    9   10
CONECT    9   83
CONECT   10   11   79   79
CONECT   11   12
CONECT   12   13   13   20
CONECT   13   14   15
CONECT   14   84
CONECT   15   16   17   17
CONECT   16   85
CONECT   17   18   19
CONECT   18   86
CONECT   19   20   20   38
CONECT   20   21
CONECT   21   22   22   23
CONECT   23   24
CONECT   24   25   78   87
CONECT   25   26   39   88
CONECT   26   27   89   90
CONECT   27   28
CONECT   28   29   29   30
CONECT   30   31   31   38
CONECT   31   32   91
CONECT   32   33   34   34
CONECT   33   92
CONECT   34   35   36
CONECT   35   93
CONECT   36   37   38   38
CONECT   37   94
CONECT   39   40
CONECT   40   41   53   95
CONECT   41   42
CONECT   42   43   43   44
CONECT   44   45   45   52
CONECT   45   46   96
CONECT   46   47   48   48
CONECT   47   97
CONECT   48   49   50
CONECT   49   98
CONECT   50   51   52   52
CONECT   51   99
CONECT   52  100
CONECT   53   54   78  101
CONECT   54   55
CONECT   55   56   56   57
CONECT   57   58   58   65
CONECT   58   59  102
CONECT   59   60   61   61
CONECT   60  103
CONECT   61   62   63
CONECT   62  104
CONECT   63   64   65   65
CONECT   64  105
CONECT   65   66
CONECT   66   67   67   73
CONECT   67   68   75
CONECT   68   69   69  106
CONECT   69   70   71
CONECT   70  107
CONECT   71   72   73   73
CONECT   72  108
CONECT   73   74
CONECT   74  109
CONECT   75   76   76   77
CONECT   77   78
CONECT   78  110
CONECT   79  111
END

HMDB0039262
     RDKit          3D
Sanguiin H2
111119  0  0  0  0  0  0  0  0999 V2000
    4.4955   -6.1783    4.9877 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8630   -5.6632    4.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9401   -6.4244    3.3613 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1468   -4.2625    3.6760 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1212   -3.5747    4.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3978   -2.2762    4.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3674   -1.5608    4.7506 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7074   -1.6366    3.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0661   -0.3554    2.7705 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7340   -2.3046    2.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9951   -1.7301    1.2465 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5866   -1.9938   -0.4569 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2373    2.9179   -1.7052 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1624    2.9163   -3.7581 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3541    4.3129   -2.5447 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6506    4.6360   -2.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1052    5.8919   -2.7741 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8459    4.0888   -1.5995 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9412    1.6786   -0.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5411    3.4466    0.0381 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-O-Galloyl-2,3-(S)-hexahydroxydiphenoyl-4,6-sanguisorboyl-a-D-glucopyranose	HMDB
Sanguiin H-2	HMDB
3-{[7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-20-(3,4,5-trihydroxybenzoyloxy)-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]nonatriaconta-5,7,9,11,13,15,26,28,30,32(37),33,35-dodecaen-36-yl]oxy}-4,5-dihydroxybenzoate	Generator

Chemical Formula

C₄₈H₃₂O₃₁

Average Molecular Weight

1104.7491

Monoisotopic Molecular Weight

1104.092754306

IUPAC Name

3-{[7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-20-(3,4,5-trihydroxybenzoyloxy)-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]nonatriaconta-5(10),6,8,11,13,15,26(31),27,29,32,34,36-dodecaen-36-yl]oxy}-4,5-dihydroxybenzoic acid

Traditional Name

CAS Registry Number

82200-04-2

SMILES

OC(=O)C1=CC(O)=C(O)C(OC2=C3C(=C(O)C(O)=C2O)C2=C(C=C(O)C(O)=C2O)C(=O)OCC2OC(OC(=O)C4=CC(O)=C(O)C(O)=C4)C4OC(=O)C5=CC(O)=C(O)C(O)=C5C5=C(C=C(O)C(O)=C5O)C(=O)OC4C2OC3=O)=C1

InChI Identifier

InChI=1S/C48H32O31/c49-14-2-10(3-15(50)27(14)55)43(68)79-48-41-40(77-45(70)12-6-18(53)29(57)32(60)22(12)23-13(46(71)78-41)7-19(54)30(58)33(23)61)38-21(75-48)8-73-44(69)11-5-17(52)31(59)34(62)24(11)25-26(47(72)76-38)39(37(65)36(64)35(25)63)74-20-4-9(42(66)67)1-16(51)28(20)56/h1-7,21,38,40-41,48-65H,8H2,(H,66,67)

InChI Key

VQIUUNUVZNWSSC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Tannins

Sub Class

Hydrolyzable tannins

Direct Parent

Hydrolyzable tannins

Alternative Parents

Substituents

Hydrolyzable tannin
Hexacarboxylic acid or derivatives
Galloyl ester
Gallic acid or derivatives
Dihydroxybenzoic acid
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
Diaryl ether
Hydroxybenzoic acid
Benzoate ester
Benzenetriol
Benzoic acid or derivatives
Benzoic acid
Pyrogallol derivative
Phenoxy compound
Catechol
Benzoyl
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Monosaccharide
Oxane
Carboxylic acid ester
Lactone
Acetal
Oxacycle
Organoheterocyclic compound
Polyol
Carboxylic acid derivative
Ether
Carboxylic acid
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0039262)

Red raspberry (FooDB: FOOD00162)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Not Available

topoisomerase-II inhibitor (HMDB: HMDB0039262)

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	1.34 g/L	ALOGPS
logP	3.63	ALOGPS
logP	4.09	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	3.92	ChemAxon
pKa (Strongest Basic)	-6.2	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	25	ChemAxon
Hydrogen Donor Count	18	ChemAxon
Polar Surface Area	531.17 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	250.36 m³·mol⁻¹	ChemAxon
Polarizability	96.96 Å³	ChemAxon
Number of Rings	9	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]+	304.305	30932474
DeepCCS	[M-H]-	302.581	30932474
DeepCCS	[M-2H]-	336.614	30932474
DeepCCS	[M+Na]+	310.54	30932474
AllCCS	[M+H]+	289.1	32859911
AllCCS	[M+H-H2O]+	290.0	32859911
AllCCS	[M+NH4]+	288.2	32859911
AllCCS	[M+Na]+	287.9	32859911
AllCCS	[M-H]-	294.4	32859911
AllCCS	[M+Na-2H]-	298.6	32859911
AllCCS	[M+HCOO]-	303.1	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 - Sanguiin H2 10V, Positive-QTOF	splash10-0zg0-3902200103-e63b6a9605e7808b7800	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sanguiin H2 20V, Positive-QTOF	splash10-0udi-2910010001-29a46a2d25cb8edfb87d	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sanguiin H2 40V, Positive-QTOF	splash10-0zmi-0948700102-871c437320d82b121b51	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sanguiin H2 10V, Positive-QTOF	splash10-0zg0-3902200103-e63b6a9605e7808b7800	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sanguiin H2 20V, Positive-QTOF	splash10-0udi-2910010001-29a46a2d25cb8edfb87d	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sanguiin H2 40V, Positive-QTOF	splash10-0zmi-0948700102-871c437320d82b121b51	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sanguiin H2 10V, Negative-QTOF	splash10-0udi-4900000002-5a2706685c9803f47e36	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sanguiin H2 20V, Negative-QTOF	splash10-014i-4902030113-6cbf56a8c1909ea09f66	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sanguiin H2 40V, Negative-QTOF	splash10-014i-0911000001-a73beede45f2435d5986	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sanguiin H2 10V, Negative-QTOF	splash10-0udi-4900000002-5a2706685c9803f47e36	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sanguiin H2 20V, Negative-QTOF	splash10-014i-4902030113-6cbf56a8c1909ea09f66	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sanguiin H2 40V, Negative-QTOF	splash10-014i-0911000001-a73beede45f2435d5986	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sanguiin H2 10V, Negative-QTOF	splash10-0udi-5900000013-7a56e8782db1854f5559	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sanguiin H2 20V, Negative-QTOF	splash10-001c-7600020059-facf4955e930c16fab7b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sanguiin H2 40V, Negative-QTOF	splash10-015j-9200010011-e95e341ce7457e6e76b9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sanguiin H2 10V, Positive-QTOF	splash10-000i-0000000009-5b74dc32a38e41272719	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sanguiin H2 20V, Positive-QTOF	splash10-0f79-2900000012-89c5a677a27d2eccb1ee	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sanguiin H2 40V, Positive-QTOF	splash10-0imj-9700040001-82c94db3156d31556771	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

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

FDB018801

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

74079453

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 Sanguiin H2 (HMDB0039262)

MOL for HMDB0039262 (Sanguiin H2)

3D MOL for HMDB0039262 (Sanguiin H2)

3D SDF for HMDB0039262 (Sanguiin H2)

3D-SDF for HMDB0039262 (Sanguiin H2)

PDB for HMDB0039262 (Sanguiin H2)

3D PDB for HMDB0039262 (Sanguiin H2)

SMILES for HMDB0039262 (Sanguiin H2)

INCHI for HMDB0039262 (Sanguiin H2)

Structure for HMDB0039262 (Sanguiin H2)

3D Structure for HMDB0039262 (Sanguiin H2)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra