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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:07:40 UTC

Update Date

2022-03-07 02:54:03 UTC

HMDB ID

HMDB0034317

Secondary Accession Numbers

HMDB34317

Metabolite Identification

Common Name

Sennoside A

Description

Sennoside A, also known as pursennid or senna glycoside, belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). Thus, sennoside a is considered to be an aromatic polyketide. Sennoside A has been detected, but not quantified in, garden rhubarbs (Rheum rhabarbarum) and green vegetables. This could make sennoside a a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Sennoside A.

Structure

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


  Mrv0541 02241215162D          

 64 71  0  0  1  0            999 V2000
   -2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 16 25  1  0  0  0  0
 11 25  1  0  0  0  0
 26 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 26 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 31 36  1  0  0  0  0
 36 37  1  0  0  0  0
 34 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 28 41  1  0  0  0  0
 41 42  1  0  0  0  0
 43 42  1  1  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  1  0  0  0
 46 47  1  0  0  0  0
 45 48  1  0  0  0  0
 48 49  1  6  0  0  0
 48 50  1  0  0  0  0
 50 51  1  1  0  0  0
 50 52  1  0  0  0  0
 43 52  1  0  0  0  0
 52 53  1  6  0  0  0
 41 54  2  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 27 56  1  0  0  0  0
  5 57  1  0  0  0  0
 57 58  1  1  0  0  0
 57 59  1  0  0  0  0
 59 60  1  6  0  0  0
 59 61  1  0  0  0  0
  3 61  1  0  0  0  0
 61 62  1  1  0  0  0
 25 63  1  1  0  0  0
 26 64  1  1  0  0  0
M  END

HMDB0034317
     RDKit          3D
Sennoside A
100107  0  0  0  0  0  0  0  0999 V2000
    2.4183   -0.4616   -3.8489 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2998   -0.9061   -4.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1461   -1.6394   -5.3129 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1588   -0.6372   -3.3169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -1.1122   -3.6569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1728   -0.8522   -2.8318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3722   -1.3772   -3.2671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0160   -0.1194   -1.6800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7787    0.3639   -1.3265 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2885    0.1054   -2.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5944    1.1160   -0.0847 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5369    0.7025    0.7828 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6113   -0.7175    1.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5582   -1.3709    1.5599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4932   -2.7122    1.8061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7346   -3.3703    2.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7959   -2.7253    2.4517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7433   -4.7283    2.5445 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6432   -3.4683    1.6400 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7649   -2.8220    1.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9795   -3.4899    0.9983 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7629   -1.4382    0.9317 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0249   -0.8103    0.5410 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0676   -1.4812    0.3847 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9642    0.6568    0.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1984    1.2683    0.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2999    0.4656   -0.1102 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5979    0.8131   -0.4431 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1176   -0.1175   -1.3188 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3979    0.0735   -1.7404 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9070   -1.3097   -2.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8312   -2.1438   -1.0671 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3763    0.5894   -0.7466 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3892    1.2785   -1.4487 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7895    1.5222    0.2776 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6715    1.7735    1.2959 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5164    0.8278    0.7808 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0219    1.5997    1.7980 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2270    2.6368   -0.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0640    3.3200    0.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8677    2.7324    0.3879 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8094    1.3404    0.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8147    1.4162    0.6732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7055    2.2084    1.7952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8345    2.5102    2.5597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0815    2.0408    2.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1748    1.2538    1.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3793    0.7333    0.7025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6340    0.8248    1.2777 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0837   -0.4313    1.6497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3580   -0.7389    1.2977 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.5799   -2.2199    1.6330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8721   -2.6230    1.3023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5717   -0.5876   -0.1962 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.8397   -1.0163   -0.5772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2890    0.8392   -0.6329 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6241    0.8846   -1.8543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6179    1.6242    0.4562 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.6125    2.1561    1.3024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0555    0.9421    0.3333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2009    0.1468   -0.8694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3595   -0.2648   -1.1343 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4459   -1.3704   -6.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2105   -1.7008   -4.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2732   -1.3728   -2.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2992    0.4453   -1.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2948    2.1602   -0.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2549    1.1534    1.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4421   -0.7788    1.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7049   -5.3576    1.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6515   -4.5313    1.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0987   -4.4633    1.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6153    1.8477   -0.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4559    0.6974   -2.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9254   -1.2592   -2.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1889   -1.7058   -2.9305 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7127   -2.3786   -0.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9187   -0.2076   -0.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2526    1.2093   -1.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5079    2.5075   -0.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1467    2.6291    1.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7543   -0.1906    1.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0716    1.4231    1.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1732    3.1114   -0.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1236    4.4233   -0.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9853    3.3448    0.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7551    2.6563    2.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7222    3.1418    3.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9252    2.2974    2.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5432    1.3895    2.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0817   -0.0905    1.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8611   -2.7995    1.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3560   -2.4243    2.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4652   -2.3851    2.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8341   -1.2254   -0.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
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 58 99  1  6
 59100  1  0
M  END


  Mrv0541 02241215162D          

 64 71  0  0  1  0            999 V2000
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  5  6  1  6  0  0  0
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  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
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 11 25  1  0  0  0  0
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 35 36  2  0  0  0  0
 31 36  1  0  0  0  0
 36 37  1  0  0  0  0
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 50 51  1  1  0  0  0
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 43 52  1  0  0  0  0
 52 53  1  6  0  0  0
 41 54  2  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 27 56  1  0  0  0  0
  5 57  1  0  0  0  0
 57 58  1  1  0  0  0
 57 59  1  0  0  0  0
 59 60  1  6  0  0  0
 59 61  1  0  0  0  0
  3 61  1  0  0  0  0
 61 62  1  1  0  0  0
 25 63  1  1  0  0  0
 26 64  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0034317

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@]1(C2=C(C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=CC=C2)C(=O)C2=C1C=C(C=C2O)C(O)=O)[C@]1([H])C2=C(C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=CC=C2)C(=O)C2=C1C=C(C=C2O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C42H38O20/c43-11-23-31(47)35(51)37(53)41(61-23)59-21-5-1-3-15-25(17-7-13(39(55)56)9-19(45)27(17)33(49)29(15)21)26-16-4-2-6-22(60-42-38(54)36(52)32(48)24(12-44)62-42)30(16)34(50)28-18(26)8-14(40(57)58)10-20(28)46/h1-10,23-26,31-32,35-38,41-48,51-54H,11-12H2,(H,55,56)(H,57,58)/t23-,24-,25-,26-,31-,32-,35+,36+,37-,38-,41-,42-/m1/s1

> <INCHI_KEY>
IPQVTOJGNYVQEO-KGFNBKMBSA-N

> <FORMULA>
C42H38O20

> <MOLECULAR_WEIGHT>
862.7391

> <EXACT_MASS>
862.195643656

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
82.14119655946116

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(9R)-9-[(9R)-2-carboxy-4-hydroxy-10-oxo-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dihydroanthracen-9-yl]-4-hydroxy-10-oxo-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dihydroanthracene-2-carboxylic acid

> <ALOGPS_LOGP>
0.94

> <JCHEM_LOGP>
1.188237431333333

> <ALOGPS_LOGS>
-3.06

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.8286942145275265

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.226634051381244

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9540754237026876

> <JCHEM_POLAR_SURFACE_AREA>
347.96

> <JCHEM_REFRACTIVITY>
205.44319999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.53e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sennoside A

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034317
     RDKit          3D
Sennoside A
100107  0  0  0  0  0  0  0  0999 V2000
    2.4183   -0.4616   -3.8489 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2998   -0.9061   -4.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1461   -1.6394   -5.3129 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1588   -0.6372   -3.3169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -1.1122   -3.6569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1728   -0.8522   -2.8318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3722   -1.3772   -3.2671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0160   -0.1194   -1.6800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7787    0.3639   -1.3265 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2885    0.1054   -2.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5944    1.1160   -0.0847 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5369    0.7025    0.7828 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6113   -0.7175    1.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5582   -1.3709    1.5599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4932   -2.7122    1.8061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7346   -3.3703    2.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7959   -2.7253    2.4517 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7649   -2.8220    1.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9795   -3.4899    0.9983 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7629   -1.4382    0.9317 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0249   -0.8103    0.5410 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0676   -1.4812    0.3847 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9642    0.6568    0.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1984    1.2683    0.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2999    0.4656   -0.1102 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5979    0.8131   -0.4431 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1176   -0.1175   -1.3188 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3979    0.0735   -1.7404 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.8312   -2.1438   -1.0671 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3763    0.5894   -0.7466 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3892    1.2785   -1.4487 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7895    1.5222    0.2776 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6715    1.7735    1.2959 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5164    0.8278    0.7808 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0219    1.5997    1.7980 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2270    2.6368   -0.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0640    3.3200    0.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8677    2.7324    0.3879 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8094    1.3404    0.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8147    1.4162    0.6732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7055    2.2084    1.7952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8345    2.5102    2.5597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0815    2.0408    2.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1748    1.2538    1.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3793    0.7333    0.7025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6340    0.8248    1.2777 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0837   -0.4313    1.6497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3580   -0.7389    1.2977 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.5799   -2.2199    1.6330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8721   -2.6230    1.3023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5717   -0.5876   -0.1962 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.8397   -1.0163   -0.5772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2890    0.8392   -0.6329 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6241    0.8846   -1.8543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6179    1.6242    0.4562 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.6125    2.1561    1.3024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0555    0.9421    0.3333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2009    0.1468   -0.8694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3595   -0.2648   -1.1343 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4459   -1.3704   -6.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2105   -1.7008   -4.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2732   -1.3728   -2.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2992    0.4453   -1.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2948    2.1602   -0.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2549    1.1534    1.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4421   -0.7788    1.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7049   -5.3576    1.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6515   -4.5313    1.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0987   -4.4633    1.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6153    1.8477   -0.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4559    0.6974   -2.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9254   -1.2592   -2.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1889   -1.7058   -2.9305 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7127   -2.3786   -0.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9187   -0.2076   -0.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2526    1.2093   -1.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5079    2.5075   -0.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1467    2.6291    1.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7543   -0.1906    1.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0716    1.4231    1.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1732    3.1114   -0.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1236    4.4233   -0.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9853    3.3448    0.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7551    2.6563    2.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7222    3.1418    3.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9252    2.2974    2.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5432    1.3895    2.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0817   -0.0905    1.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8611   -2.7995    1.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3560   -2.4243    2.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4652   -2.3851    2.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8341   -1.2254   -0.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5046   -0.3040   -0.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2909    1.3121   -0.8088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6663    1.0844   -1.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0980    2.4751    0.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2833    2.1625    2.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
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 15 19  2  0
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 59100  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0      -5.335   4.620   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      10.669   0.000   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       8.002  -9.240   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       8.002 -12.320   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      12.003 -10.010   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      12.003  -6.930   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       9.336  -5.390   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      -1.334   8.470   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      -4.001   6.930   0.000  0.00  0.00           O+0
HETATM   63  H   UNK     0       2.667  -1.540   0.000  0.00  0.00           H+0
HETATM   64  H   UNK     0       5.335  -1.540   0.000  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   61                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   57                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   25                                                  
CONECT   12   11    7   13                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   20                                                  
CONECT   16   15   17   25                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   22                                                  
CONECT   19   18   20                                                       
CONECT   20   19   15   21                                                  
CONECT   21   20                                                            
CONECT   22   18   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   16   11   26   63                                             
CONECT   26   25   27   32   64                                             
CONECT   27   26   28   56                                                  
CONECT   28   27   29   41                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   36                                                  
CONECT   32   31   26   33                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   38                                                  
CONECT   35   34   36                                                       
CONECT   36   35   31   37                                                  
CONECT   37   36                                                            
CONECT   38   34   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   28   42   54                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   52                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   48                                                  
CONECT   46   45   47                                                       
CONECT   47   46                                                            
CONECT   48   45   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   43   53                                                  
CONECT   53   52                                                            
CONECT   54   41   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   27                                                       
CONECT   57    5   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59    3   62                                                  
CONECT   62   61                                                            
CONECT   63   25                                                            
CONECT   64   26                                                            
MASTER        0    0    0    0    0    0    0    0   64    0  142    0
END

COMPND    HMDB0034317
HETATM    1  O1  UNL     1       2.418  -0.462  -3.849  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.300  -0.906  -4.170  1.00  0.00           C  
HETATM    3  O2  UNL     1       1.146  -1.639  -5.313  1.00  0.00           O  
HETATM    4  C2  UNL     1       0.159  -0.637  -3.317  1.00  0.00           C  
HETATM    5  C3  UNL     1      -1.072  -1.112  -3.657  1.00  0.00           C  
HETATM    6  C4  UNL     1      -2.173  -0.852  -2.832  1.00  0.00           C  
HETATM    7  O3  UNL     1      -3.372  -1.377  -3.267  1.00  0.00           O  
HETATM    8  C5  UNL     1      -2.016  -0.119  -1.680  1.00  0.00           C  
HETATM    9  C6  UNL     1      -0.779   0.364  -1.327  1.00  0.00           C  
HETATM   10  C7  UNL     1       0.289   0.105  -2.138  1.00  0.00           C  
HETATM   11  C8  UNL     1      -0.594   1.116  -0.085  1.00  0.00           C  
HETATM   12  C9  UNL     1       0.537   0.703   0.783  1.00  0.00           C  
HETATM   13  C10 UNL     1       0.611  -0.717   1.106  1.00  0.00           C  
HETATM   14  C11 UNL     1      -0.558  -1.371   1.560  1.00  0.00           C  
HETATM   15  C12 UNL     1      -0.493  -2.712   1.806  1.00  0.00           C  
HETATM   16  C13 UNL     1      -1.735  -3.370   2.280  1.00  0.00           C  
HETATM   17  O4  UNL     1      -2.796  -2.725   2.452  1.00  0.00           O  
HETATM   18  O5  UNL     1      -1.743  -4.728   2.545  1.00  0.00           O  
HETATM   19  C14 UNL     1       0.643  -3.468   1.640  1.00  0.00           C  
HETATM   20  C15 UNL     1       1.765  -2.822   1.203  1.00  0.00           C  
HETATM   21  O6  UNL     1       2.980  -3.490   0.998  1.00  0.00           O  
HETATM   22  C16 UNL     1       1.763  -1.438   0.932  1.00  0.00           C  
HETATM   23  C17 UNL     1       3.025  -0.810   0.541  1.00  0.00           C  
HETATM   24  O7  UNL     1       4.068  -1.481   0.385  1.00  0.00           O  
HETATM   25  C18 UNL     1       2.964   0.657   0.350  1.00  0.00           C  
HETATM   26  C19 UNL     1       4.198   1.268   0.041  1.00  0.00           C  
HETATM   27  O8  UNL     1       5.300   0.466  -0.110  1.00  0.00           O  
HETATM   28  C20 UNL     1       6.598   0.813  -0.443  1.00  0.00           C  
HETATM   29  O9  UNL     1       7.118  -0.118  -1.319  1.00  0.00           O  
HETATM   30  C21 UNL     1       8.398   0.074  -1.740  1.00  0.00           C  
HETATM   31  C22 UNL     1       8.907  -1.310  -2.185  1.00  0.00           C  
HETATM   32  O10 UNL     1       8.831  -2.144  -1.067  1.00  0.00           O  
HETATM   33  C23 UNL     1       9.376   0.589  -0.747  1.00  0.00           C  
HETATM   34  O11 UNL     1      10.389   1.279  -1.449  1.00  0.00           O  
HETATM   35  C24 UNL     1       8.790   1.522   0.278  1.00  0.00           C  
HETATM   36  O12 UNL     1       9.672   1.774   1.296  1.00  0.00           O  
HETATM   37  C25 UNL     1       7.516   0.828   0.781  1.00  0.00           C  
HETATM   38  O13 UNL     1       7.022   1.600   1.798  1.00  0.00           O  
HETATM   39  C26 UNL     1       4.227   2.637  -0.089  1.00  0.00           C  
HETATM   40  C27 UNL     1       3.064   3.320   0.089  1.00  0.00           C  
HETATM   41  C28 UNL     1       1.868   2.732   0.388  1.00  0.00           C  
HETATM   42  C29 UNL     1       1.809   1.340   0.524  1.00  0.00           C  
HETATM   43  C30 UNL     1      -1.815   1.416   0.673  1.00  0.00           C  
HETATM   44  C31 UNL     1      -1.705   2.208   1.795  1.00  0.00           C  
HETATM   45  C32 UNL     1      -2.835   2.510   2.560  1.00  0.00           C  
HETATM   46  C33 UNL     1      -4.081   2.041   2.234  1.00  0.00           C  
HETATM   47  C34 UNL     1      -4.175   1.254   1.111  1.00  0.00           C  
HETATM   48  O14 UNL     1      -5.379   0.733   0.702  1.00  0.00           O  
HETATM   49  C35 UNL     1      -6.634   0.825   1.278  1.00  0.00           C  
HETATM   50  O15 UNL     1      -7.084  -0.431   1.650  1.00  0.00           O  
HETATM   51  C36 UNL     1      -8.358  -0.739   1.298  1.00  0.00           C  
HETATM   52  C37 UNL     1      -8.580  -2.220   1.633  1.00  0.00           C  
HETATM   53  O16 UNL     1      -9.872  -2.623   1.302  1.00  0.00           O  
HETATM   54  C38 UNL     1      -8.572  -0.588  -0.196  1.00  0.00           C  
HETATM   55  O17 UNL     1      -9.840  -1.016  -0.577  1.00  0.00           O  
HETATM   56  C39 UNL     1      -8.289   0.839  -0.633  1.00  0.00           C  
HETATM   57  O18 UNL     1      -7.624   0.885  -1.854  1.00  0.00           O  
HETATM   58  C40 UNL     1      -7.618   1.624   0.456  1.00  0.00           C  
HETATM   59  O19 UNL     1      -8.612   2.156   1.302  1.00  0.00           O  
HETATM   60  C41 UNL     1      -3.055   0.942   0.333  1.00  0.00           C  
HETATM   61  C42 UNL     1      -3.201   0.147  -0.869  1.00  0.00           C  
HETATM   62  O20 UNL     1      -4.359  -0.265  -1.134  1.00  0.00           O  
HETATM   63  H1  UNL     1       0.446  -1.370  -6.021  1.00  0.00           H  
HETATM   64  H2  UNL     1      -1.210  -1.701  -4.574  1.00  0.00           H  
HETATM   65  H3  UNL     1      -4.273  -1.373  -2.938  1.00  0.00           H  
HETATM   66  H4  UNL     1       1.299   0.445  -1.953  1.00  0.00           H  
HETATM   67  H5  UNL     1      -0.295   2.160  -0.446  1.00  0.00           H  
HETATM   68  H6  UNL     1       0.255   1.153   1.804  1.00  0.00           H  
HETATM   69  H7  UNL     1      -1.442  -0.779   1.708  1.00  0.00           H  
HETATM   70  H8  UNL     1      -1.705  -5.358   1.759  1.00  0.00           H  
HETATM   71  H9  UNL     1       0.652  -4.531   1.846  1.00  0.00           H  
HETATM   72  H10 UNL     1       3.099  -4.463   1.155  1.00  0.00           H  
HETATM   73  H11 UNL     1       6.615   1.848  -0.893  1.00  0.00           H  
HETATM   74  H12 UNL     1       8.456   0.697  -2.671  1.00  0.00           H  
HETATM   75  H13 UNL     1       9.925  -1.259  -2.589  1.00  0.00           H  
HETATM   76  H14 UNL     1       8.189  -1.706  -2.930  1.00  0.00           H  
HETATM   77  H15 UNL     1       9.713  -2.379  -0.694  1.00  0.00           H  
HETATM   78  H16 UNL     1       9.919  -0.208  -0.179  1.00  0.00           H  
HETATM   79  H17 UNL     1      11.253   1.209  -1.002  1.00  0.00           H  
HETATM   80  H18 UNL     1       8.508   2.508  -0.189  1.00  0.00           H  
HETATM   81  H19 UNL     1      10.147   2.629   1.151  1.00  0.00           H  
HETATM   82  H20 UNL     1       7.754  -0.191   1.066  1.00  0.00           H  
HETATM   83  H21 UNL     1       6.072   1.423   1.970  1.00  0.00           H  
HETATM   84  H22 UNL     1       5.173   3.111  -0.327  1.00  0.00           H  
HETATM   85  H23 UNL     1       3.124   4.423  -0.022  1.00  0.00           H  
HETATM   86  H24 UNL     1       0.985   3.345   0.523  1.00  0.00           H  
HETATM   87  H25 UNL     1      -0.755   2.656   2.125  1.00  0.00           H  
HETATM   88  H26 UNL     1      -2.722   3.142   3.450  1.00  0.00           H  
HETATM   89  H27 UNL     1      -4.925   2.297   2.851  1.00  0.00           H  
HETATM   90  H28 UNL     1      -6.543   1.390   2.257  1.00  0.00           H  
HETATM   91  H29 UNL     1      -9.082  -0.090   1.811  1.00  0.00           H  
HETATM   92  H30 UNL     1      -7.861  -2.799   1.013  1.00  0.00           H  
HETATM   93  H31 UNL     1      -8.356  -2.424   2.703  1.00  0.00           H  
HETATM   94  H32 UNL     1     -10.465  -2.385   2.054  1.00  0.00           H  
HETATM   95  H33 UNL     1      -7.834  -1.225  -0.722  1.00  0.00           H  
HETATM   96  H34 UNL     1     -10.505  -0.304  -0.617  1.00  0.00           H  
HETATM   97  H35 UNL     1      -9.291   1.312  -0.809  1.00  0.00           H  
HETATM   98  H36 UNL     1      -6.666   1.084  -1.779  1.00  0.00           H  
HETATM   99  H37 UNL     1      -7.098   2.475   0.010  1.00  0.00           H  
HETATM  100  H38 UNL     1      -8.283   2.162   2.240  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   63
CONECT    4    5    5   10
CONECT    5    6   64
CONECT    6    7    8    8
CONECT    7   65
CONECT    8    9   61
CONECT    9   10   10   11
CONECT   10   66
CONECT   11   12   43   67
CONECT   12   13   42   68
CONECT   13   14   14   22
CONECT   14   15   69
CONECT   15   16   19   19
CONECT   16   17   17   18
CONECT   18   70
CONECT   19   20   71
CONECT   20   21   22   22
CONECT   21   72
CONECT   22   23
CONECT   23   24   24   25
CONECT   25   26   26   42
CONECT   26   27   39
CONECT   27   28
CONECT   28   29   37   73
CONECT   29   30
CONECT   30   31   33   74
CONECT   31   32   75   76
CONECT   32   77
CONECT   33   34   35   78
CONECT   34   79
CONECT   35   36   37   80
CONECT   36   81
CONECT   37   38   82
CONECT   38   83
CONECT   39   40   40   84
CONECT   40   41   85
CONECT   41   42   42   86
CONECT   43   44   44   60
CONECT   44   45   87
CONECT   45   46   46   88
CONECT   46   47   89
CONECT   47   48   60   60
CONECT   48   49
CONECT   49   50   58   90
CONECT   50   51
CONECT   51   52   54   91
CONECT   52   53   92   93
CONECT   53   94
CONECT   54   55   56   95
CONECT   55   96
CONECT   56   57   58   97
CONECT   57   98
CONECT   58   59   99
CONECT   59  100
CONECT   60   61
CONECT   61   62   62
END

HMDB0034317
     RDKit          3D
Sennoside A
100107  0  0  0  0  0  0  0  0999 V2000
    2.4183   -0.4616   -3.8489 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2998   -0.9061   -4.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1461   -1.6394   -5.3129 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1588   -0.6372   -3.3169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -1.1122   -3.6569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1728   -0.8522   -2.8318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3722   -1.3772   -3.2671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0160   -0.1194   -1.6800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7787    0.3639   -1.3265 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2885    0.1054   -2.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5944    1.1160   -0.0847 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5369    0.7025    0.7828 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6113   -0.7175    1.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5582   -1.3709    1.5599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4932   -2.7122    1.8061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7346   -3.3703    2.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7959   -2.7253    2.4517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7433   -4.7283    2.5445 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6432   -3.4683    1.6400 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7649   -2.8220    1.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9795   -3.4899    0.9983 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7629   -1.4382    0.9317 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0249   -0.8103    0.5410 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0676   -1.4812    0.3847 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9642    0.6568    0.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1984    1.2683    0.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2999    0.4656   -0.1102 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5979    0.8131   -0.4431 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1176   -0.1175   -1.3188 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3979    0.0735   -1.7404 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9070   -1.3097   -2.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8312   -2.1438   -1.0671 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3763    0.5894   -0.7466 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3892    1.2785   -1.4487 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7895    1.5222    0.2776 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6715    1.7735    1.2959 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5164    0.8278    0.7808 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0219    1.5997    1.7980 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2270    2.6368   -0.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0640    3.3200    0.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8677    2.7324    0.3879 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8094    1.3404    0.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8147    1.4162    0.6732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7055    2.2084    1.7952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8345    2.5102    2.5597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0815    2.0408    2.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1748    1.2538    1.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3793    0.7333    0.7025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6340    0.8248    1.2777 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0837   -0.4313    1.6497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3580   -0.7389    1.2977 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.5799   -2.2199    1.6330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8721   -2.6230    1.3023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5717   -0.5876   -0.1962 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.8397   -1.0163   -0.5772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2890    0.8392   -0.6329 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6241    0.8846   -1.8543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6179    1.6242    0.4562 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.6125    2.1561    1.3024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0555    0.9421    0.3333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2009    0.1468   -0.8694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3595   -0.2648   -1.1343 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4459   -1.3704   -6.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2105   -1.7008   -4.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2732   -1.3728   -2.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2992    0.4453   -1.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2948    2.1602   -0.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2549    1.1534    1.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4421   -0.7788    1.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7049   -5.3576    1.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6515   -4.5313    1.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0987   -4.4633    1.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6153    1.8477   -0.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4559    0.6974   -2.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9254   -1.2592   -2.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1889   -1.7058   -2.9305 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7127   -2.3786   -0.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9187   -0.2076   -0.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2526    1.2093   -1.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5079    2.5075   -0.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1467    2.6291    1.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7543   -0.1906    1.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0716    1.4231    1.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1732    3.1114   -0.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1236    4.4233   -0.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9853    3.3448    0.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7551    2.6563    2.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7222    3.1418    3.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9252    2.2974    2.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5432    1.3895    2.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0817   -0.0905    1.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8611   -2.7995    1.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3560   -2.4243    2.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4652   -2.3851    2.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8341   -1.2254   -0.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5046   -0.3040   -0.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2909    1.3121   -0.8088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6663    1.0844   -1.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0980    2.4751    0.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2833    2.1625    2.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 15 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 30 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 26 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 11 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 51 54  1  0
 54 55  1  0
 54 56  1  0
 56 57  1  0
 56 58  1  0
 58 59  1  0
 47 60  2  0
 60 61  1  0
 61 62  2  0
 10  4  1  0
 42 12  1  0
 60 43  1  0
 61  8  1  0
 22 13  1  0
 42 25  1  0
 58 49  1  0
 37 28  1  0
  3 63  1  0
  5 64  1  0
  7 65  1  0
 10 66  1  0
 11 67  1  6
 12 68  1  1
 14 69  1  0
 18 70  1  0
 19 71  1  0
 21 72  1  0
 28 73  1  6
 30 74  1  6
 31 75  1  0
 31 76  1  0
 32 77  1  0
 33 78  1  1
 34 79  1  0
 35 80  1  6
 36 81  1  0
 37 82  1  1
 38 83  1  0
 39 84  1  0
 40 85  1  0
 41 86  1  0
 44 87  1  0
 45 88  1  0
 46 89  1  0
 49 90  1  1
 51 91  1  1
 52 92  1  0
 52 93  1  0
 53 94  1  0
 54 95  1  6
 55 96  1  0
 56 97  1  6
 57 98  1  0
 58 99  1  6
 59100  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(-)-(9R,9'r)-5,5'-bis(beta-D-glucopyranosyloxy)-4,4'-dihydroxy-10,10'-dioxo-9,9',10,10'-tetrahydro-9,9'-bianthracene-2,2'-dicarboxylic acid	ChEBI
(-)-(9R,9'r)-5,5'-bis(b-D-glucopyranosyloxy)-4,4'-dihydroxy-10,10'-dioxo-9,9',10,10'-tetrahydro-9,9'-bianthracene-2,2'-dicarboxylate	Generator
(-)-(9R,9'r)-5,5'-bis(b-D-glucopyranosyloxy)-4,4'-dihydroxy-10,10'-dioxo-9,9',10,10'-tetrahydro-9,9'-bianthracene-2,2'-dicarboxylic acid	Generator
(-)-(9R,9'r)-5,5'-bis(beta-D-glucopyranosyloxy)-4,4'-dihydroxy-10,10'-dioxo-9,9',10,10'-tetrahydro-9,9'-bianthracene-2,2'-dicarboxylate	Generator
(-)-(9R,9'r)-5,5'-bis(β-D-glucopyranosyloxy)-4,4'-dihydroxy-10,10'-dioxo-9,9',10,10'-tetrahydro-9,9'-bianthracene-2,2'-dicarboxylate	Generator
(-)-(9R,9'r)-5,5'-bis(β-D-glucopyranosyloxy)-4,4'-dihydroxy-10,10'-dioxo-9,9',10,10'-tetrahydro-9,9'-bianthracene-2,2'-dicarboxylic acid	Generator
Pursennid	MeSH
Sennoside a calcium	MeSH
Sennosides	MeSH
Senna glycoside	MeSH
Sennoside a and b, calcium salt	MeSH
Sennoside a calcium and sennoside b calcium	MeSH
Sennoside b, calcium salt	MeSH
Sennoside b calcium	MeSH
Sennosides a and b	MeSH
Sennosides a and b acids	MeSH
Senokot	MeSH
Sennoside a+b calcium	MeSH
Sennoside a, calcium salt	MeSH
Sennoside	MeSH
Sennoside a and b	MeSH
Sennoside a, calcium salt (1:1)	MeSH
Amyran	HMDB
Exprep	HMDB
Glaxenna	HMDB
Moivat	HMDB
Senan	HMDB
Tisasen a	HMDB
Sennoside b	MeSH, HMDB
ND 10	MeSH, HMDB
ND-10	MeSH, HMDB
(9,9'-Bianthracene)-2,2'-dicarboxylic acid, 5,5'-bis(beta-D-glucopyranosyloxy)-9,9',10,10'-tetrahydro-4,4'-dihydroxy-10,10'-dioxo-, calcium salt (1:1)	MeSH
(9R,9's)-5,5'-Bis(beta-D-glucopyranosyloxy)-9,9',10,10'-tetrahydro-4,4'-dihydroxy-10,10'-dioxo(9,9'-bianthracene)-2,2'-dicarboxylic acid	MeSH
(9R,9R)-5,5-Bis(beta-D-glucopyranosyloxy)-9,9,10,10-tetrahydro-4,4-dihydroxy-10,10-dioxo(9,9-bianthracene)-2,2-dicarboxylic acid	MeSH
(R,r)-5,5'-bis(beta-D-glucopyranosyloxy)-9,9',10,10'-tetrahydro-4,4'-dihydroxy-10,10'-dioxo(9,9'-bianthracene)-2,2'-dicarboxylic acid	MeSH
Sennosides sennoside b	MeSH
Sennosides sennoside a	MeSH
(9,9'-Bianthracene)-2,2'-dicarboxylic acid, 5,5'-bis(beta-D-glucopyranosyloxy)-9,9',10,10'-tetrahydro-4,4'-dihydroxy-10,10'-dioxo-, (9R,9's)-, calcium salt	MeSH

Chemical Formula

C₄₂H₃₈O₂₀

Average Molecular Weight

862.7391

Monoisotopic Molecular Weight

862.195643656

IUPAC Name

(9R)-9-[(9R)-2-carboxy-4-hydroxy-10-oxo-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dihydroanthracen-9-yl]-4-hydroxy-10-oxo-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dihydroanthracene-2-carboxylic acid

Traditional Name

sennoside A

CAS Registry Number

81-27-6

SMILES

[H][C@]1(C2=C(C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=CC=C2)C(=O)C2=C1C=C(C=C2O)C(O)=O)[C@]1([H])C2=C(C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=CC=C2)C(=O)C2=C1C=C(C=C2O)C(O)=O

InChI Identifier

InChI=1S/C42H38O20/c43-11-23-31(47)35(51)37(53)41(61-23)59-21-5-1-3-15-25(17-7-13(39(55)56)9-19(45)27(17)33(49)29(15)21)26-16-4-2-6-22(60-42-38(54)36(52)32(48)24(12-44)62-42)30(16)34(50)28-18(26)8-14(40(57)58)10-20(28)46/h1-10,23-26,31-32,35-38,41-48,51-54H,11-12H2,(H,55,56)(H,57,58)/t23-,24-,25-,26-,31-,32-,35+,36+,37-,38-,41-,42-/m1/s1

InChI Key

IPQVTOJGNYVQEO-KGFNBKMBSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acids

Alternative Parents

Substituents

Alpha-amino acid
Short-chain hydroxy acid
Fatty acid
1,3-aminoalcohol
Guanidine
Secondary alcohol
Amino acid
Carboxylic acid
Monocarboxylic acid or derivatives
Carboximidamide
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Primary amine
Organooxygen compound
Organonitrogen compound
Alcohol
Primary aliphatic amine
Organopnictogen compound
Organic nitrogen compound
Carbonyl group
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

secondary alcohol (CHEBI:47829 )
guanidines (CHEBI:47829 )
non-proteinogenic alpha-amino acid (CHEBI:47829 )
hydroxyarginine (CHEBI:47829 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0034317)
Cytoplasm (HMDB: HMDB0034317)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034317)

Source

Endogenous

Plant

Plant (HMDB: HMDB0034317)

Exogenous

Food

Food (HMDB: HMDB0034317)

Vegetable

Stalk vegetable

Garden rhubarb (FooDB: FOOD00154)

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Process

Not Available

Role

Biological role

purgative (HMDB: HMDB0034317)

Nutrient

Nutrient (HMDB: HMDB0034317)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	220 - 243 °C	Not Available
Boiling Point	1144.80 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	0.041 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	1.880 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.75 g/L	ALOGPS
logP	0.94	ALOGPS
logP	1.19	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	3.23	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	347.96 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	205.44 m³·mol⁻¹	ChemAxon
Polarizability	82.14 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+H]+	257.999	30932474
DeepCCS	[M-H]-	256.276	30932474
DeepCCS	[M-2H]-	290.307	30932474
DeepCCS	[M+Na]+	264.253	30932474
AllCCS	[M+H]+	268.9	32859911
AllCCS	[M+H-H2O]+	269.1	32859911
AllCCS	[M+NH4]+	268.6	32859911
AllCCS	[M+Na]+	268.5	32859911
AllCCS	[M-H]-	251.9	32859911
AllCCS	[M+Na-2H]-	256.0	32859911
AllCCS	[M+HCOO]-	260.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Sennoside A	[H][C@]1(C2=C(C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=CC=C2)C(=O)C2=C1C=C(C=C2O)C(O)=O)[C@]1([H])C2=C(C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=CC=C2)C(=O)C2=C1C=C(C=C2O)C(O)=O	7261.6	Standard polar	33892256
Sennoside A	[H][C@]1(C2=C(C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=CC=C2)C(=O)C2=C1C=C(C=C2O)C(O)=O)[C@]1([H])C2=C(C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=CC=C2)C(=O)C2=C1C=C(C=C2O)C(O)=O	6105.2	Standard non polar	33892256
Sennoside A	[H][C@]1(C2=C(C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=CC=C2)C(=O)C2=C1C=C(C=C2O)C(O)=O)[C@]1([H])C2=C(C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=CC=C2)C(=O)C2=C1C=C(C=C2O)C(O)=O	7623.4	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sennoside A , negative-QTOF	splash10-002r-0196402020-ff8b37f085408f0257b2	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sennoside A LC-ESI-ITTOF , positive-QTOF	splash10-00dr-0090080000-b00304ad8c3e233399cb	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sennoside A , positive-QTOF	splash10-00di-0090000000-c2be1e87625e3835dfbb	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sennoside A 10V, Positive-QTOF	splash10-0il1-0100016390-ffd89cff08870550be99	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sennoside A 20V, Positive-QTOF	splash10-0f80-0110069220-c490eb043c6b21c70985	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sennoside A 40V, Positive-QTOF	splash10-000i-2310096210-083f5093912cdaf42f36	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sennoside A 10V, Negative-QTOF	splash10-03di-0100004290-85efa2f58c44068dc93e	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sennoside A 20V, Negative-QTOF	splash10-0002-1200019130-c2fa3c58f6f5a1d0f7fc	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sennoside A 40V, Negative-QTOF	splash10-000i-4200095000-65baf0c0ecdf9aaaeddf	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sennoside A 10V, Negative-QTOF	splash10-0nms-0100019130-1917d5eb0501884f19fe	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sennoside A 20V, Negative-QTOF	splash10-052s-1100019250-539ba733d355e99c6fe9	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sennoside A 40V, Negative-QTOF	splash10-0pbj-4000049130-95cab0e3d611e122f04a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sennoside A 10V, Positive-QTOF	splash10-001i-0000019200-0fa42c1b6bdfd78a37ff	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sennoside A 20V, Positive-QTOF	splash10-0f8a-1410107980-715df72c71640f2cb513	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sennoside A 40V, Positive-QTOF	splash10-114l-2100000910-772d01d66baa7f2cc39b	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73111

PDB ID

Not Available

ChEBI ID

9112

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1698791

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 Sennoside A (HMDB0034317)

MOL for HMDB0034317 (Sennoside A)

3D MOL for HMDB0034317 (Sennoside A)

3D SDF for HMDB0034317 (Sennoside A)

3D-SDF for HMDB0034317 (Sennoside A)

PDB for HMDB0034317 (Sennoside A)

3D PDB for HMDB0034317 (Sennoside A)

SMILES for HMDB0034317 (Sennoside A)

INCHI for HMDB0034317 (Sennoside A)

Structure for HMDB0034317 (Sennoside A)

3D Structure for HMDB0034317 (Sennoside A)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra