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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:37:34 UTC

Update Date

2022-03-07 02:52:35 UTC

HMDB ID

HMDB0030550

Secondary Accession Numbers

HMDB30550

Metabolite Identification

Common Name

Thamnosin

Description

Thamnosin belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one). Based on a literature review very few articles have been published on Thamnosin.

Structure

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


  Mrv0541 05061305202D          

 36 40  0  0  0  0            999 V2000
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4744    0.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1922    1.7435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0312    5.0467    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
    4.7491    5.8219    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
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5350    2.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0047    1.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7831    3.6395    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
    3.1582    3.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5009    4.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2528    3.0075    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
    3.4403    3.1507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6885    4.5580    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
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9366    5.9652    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
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6544    6.7405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9100    2.5188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4063    5.3332    0.0000 O   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
  7  5  2  0  0  0  0
  8  6  2  0  0  0  0
 11  9  1  0  0  0  0
 12 10  2  0  0  0  0
 18  1  1  0  0  0  0
 18  9  1  0  0  0  0
 18 13  2  0  0  0  0
 19  5  1  0  0  0  0
 19 14  1  0  0  0  0
 20  6  1  0  0  0  0
 20 15  2  0  0  0  0
 21 10  1  0  0  0  0
 21 14  2  0  0  0  0
 22 15  1  0  0  0  0
 23 13  1  0  0  0  0
 23 22  1  0  0  0  0
 24 16  2  0  0  0  0
 24 21  1  0  0  0  0
 25 16  1  0  0  0  0
 25 19  2  0  0  0  0
 26 17  2  0  0  0  0
 26 20  1  0  0  0  0
 27 17  1  0  0  0  0
 27 22  2  0  0  0  0
 28  7  1  0  0  0  0
 29  8  1  0  0  0  0
 30  2  1  0  0  0  0
 30 11  1  0  0  0  0
 30 12  1  0  0  0  0
 30 23  1  0  0  0  0
 31 28  2  0  0  0  0
 32 29  2  0  0  0  0
 33  3  1  0  0  0  0
 33 24  1  0  0  0  0
 34  4  1  0  0  0  0
 34 27  1  0  0  0  0
 35 25  1  0  0  0  0
 35 28  1  0  0  0  0
 36 26  1  0  0  0  0
 36 29  1  0  0  0  0
M  END

HMDB0030550
     RDKit          3D
Thamnosin
 64 68  0  0  0  0  0  0  0  0999 V2000
    5.6279   -2.2084   -0.8491 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3522   -1.7667   -0.4360 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1805   -0.4691    0.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2859    0.3529    0.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1686    1.6602    0.5769 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2197    2.4433    0.6311 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2008    3.6793    1.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2494    4.3978    1.0909 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9759    4.1810    1.4835 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8288    3.3876    1.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9224    2.0928    0.9810 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8128    1.2468    0.9163 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9225   -0.0222    0.4564 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8152   -0.9625    0.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5704   -0.7000    0.7028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5316   -1.6929    0.5745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3353   -2.8125    1.6212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4004   -2.3377   -0.7653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6669   -2.6616   -1.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7652   -2.9837   -0.5244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7020   -4.0740   -0.8149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8766   -2.2565    0.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8676   -1.1394    0.8282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3042    0.0549    0.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5624    0.7328   -0.7786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0409    1.8916   -1.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3039    2.5863   -2.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8208    3.7346   -2.9433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0866    4.1356   -2.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6296    5.1567   -3.0708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7669    3.4534   -1.6931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3042    2.3559   -1.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0713    1.6801   -0.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5750    0.5482    0.4341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3869   -0.1111    1.3719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6673    0.3386    1.7078 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4004   -2.0106   -0.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9840   -1.7035   -1.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6503   -3.3278   -0.9600 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2562    0.0091   -0.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9458    5.2160    1.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8926    3.7742    1.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8602    1.6228    1.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9638   -1.9761   -0.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3548    0.2790    1.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4765   -3.4856    1.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2937   -3.3376    1.8109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0333   -2.3634    2.5958 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1299   -3.3332   -0.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2536   -1.7043   -1.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5011   -3.5587   -2.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9411   -1.7950   -2.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2683   -5.0811   -0.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5832   -3.9978   -0.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1530   -4.0106   -1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6517   -2.4538    1.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9283   -0.9626    1.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5846    0.4434   -1.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3168    2.2323   -2.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2649    4.3009   -3.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0726    2.0290    0.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1420   -0.4399    2.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3122    0.3983    0.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5890    1.3243    2.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 13  3  1  0
 23 16  1  0
 34 24  1  0
 11  5  2  0
 32 26  2  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  4 40  1  0
  9 41  1  0
 10 42  1  0
 12 43  1  0
 14 44  1  0
 15 45  1  0
 17 46  1  0
 17 47  1  0
 17 48  1  0
 18 49  1  0
 18 50  1  0
 19 51  1  0
 19 52  1  0
 21 53  1  0
 21 54  1  0
 21 55  1  0
 22 56  1  0
 23 57  1  0
 25 58  1  0
 27 59  1  0
 28 60  1  0
 33 61  1  0
 36 62  1  0
 36 63  1  0
 36 64  1  0
M  END


  Mrv0541 05061305202D          

 36 40  0  0  0  0            999 V2000
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4744    0.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1922    1.7435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0312    5.0467    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
    4.7491    5.8219    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
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5350    2.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0047    1.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7831    3.6395    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
    3.1582    3.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5009    4.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2528    3.0075    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
    3.4403    3.1507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6885    4.5580    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
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9366    5.9652    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
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6544    6.7405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9100    2.5188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4063    5.3332    0.0000 O   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
  7  5  2  0  0  0  0
  8  6  2  0  0  0  0
 11  9  1  0  0  0  0
 12 10  2  0  0  0  0
 18  1  1  0  0  0  0
 18  9  1  0  0  0  0
 18 13  2  0  0  0  0
 19  5  1  0  0  0  0
 19 14  1  0  0  0  0
 20  6  1  0  0  0  0
 20 15  2  0  0  0  0
 21 10  1  0  0  0  0
 21 14  2  0  0  0  0
 22 15  1  0  0  0  0
 23 13  1  0  0  0  0
 23 22  1  0  0  0  0
 24 16  2  0  0  0  0
 24 21  1  0  0  0  0
 25 16  1  0  0  0  0
 25 19  2  0  0  0  0
 26 17  2  0  0  0  0
 26 20  1  0  0  0  0
 27 17  1  0  0  0  0
 27 22  2  0  0  0  0
 28  7  1  0  0  0  0
 29  8  1  0  0  0  0
 30  2  1  0  0  0  0
 30 11  1  0  0  0  0
 30 12  1  0  0  0  0
 30 23  1  0  0  0  0
 31 28  2  0  0  0  0
 32 29  2  0  0  0  0
 33  3  1  0  0  0  0
 33 24  1  0  0  0  0
 34  4  1  0  0  0  0
 34 27  1  0  0  0  0
 35 25  1  0  0  0  0
 35 28  1  0  0  0  0
 36 26  1  0  0  0  0
 36 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030550

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC2=C(C=CC(=O)O2)C=C1\C=C\C1(C)CCC(C)=CC1C1=C(OC)C=C2OC(=O)C=CC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C30H28O6/c1-18-9-11-30(2,12-10-21-14-19-5-7-28(31)35-25(19)16-24(21)33-3)23(13-18)22-15-20-6-8-29(32)36-26(20)17-27(22)34-4/h5-8,10,12-17,23H,9,11H2,1-4H3/b12-10+

> <INCHI_KEY>
SWGAQLQAABDHGT-ZRDIBKRKSA-N

> <FORMULA>
C30H28O6

> <MOLECULAR_WEIGHT>
484.5397

> <EXACT_MASS>
484.188588628

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
53.02656031688646

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-methoxy-6-{6-[(E)-2-(7-methoxy-2-oxo-2H-chromen-6-yl)ethenyl]-3,6-dimethylcyclohex-2-en-1-yl}-2H-chromen-2-one

> <ALOGPS_LOGP>
5.56

> <JCHEM_LOGP>
5.605345603666667

> <ALOGPS_LOGS>
-6.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.543395156085

> <JCHEM_POLAR_SURFACE_AREA>
71.06000000000002

> <JCHEM_REFRACTIVITY>
140.99309999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.70e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-methoxy-6-{6-[(E)-2-(7-methoxy-2-oxochromen-6-yl)ethenyl]-3,6-dimethylcyclohex-2-en-1-yl}chromen-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030550
     RDKit          3D
Thamnosin
 64 68  0  0  0  0  0  0  0  0999 V2000
    5.6279   -2.2084   -0.8491 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3522   -1.7667   -0.4360 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1805   -0.4691    0.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2859    0.3529    0.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1686    1.6602    0.5769 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2197    2.4433    0.6311 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2008    3.6793    1.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2494    4.3978    1.0909 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9759    4.1810    1.4835 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8288    3.3876    1.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9224    2.0928    0.9810 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8128    1.2468    0.9163 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9225   -0.0222    0.4564 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8152   -0.9625    0.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5704   -0.7000    0.7028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5316   -1.6929    0.5745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3353   -2.8125    1.6212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4004   -2.3377   -0.7653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6669   -2.6616   -1.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7652   -2.9837   -0.5244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7020   -4.0740   -0.8149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8766   -2.2565    0.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8676   -1.1394    0.8282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3042    0.0549    0.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5624    0.7328   -0.7786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0409    1.8916   -1.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3039    2.5863   -2.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8208    3.7346   -2.9433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0866    4.1356   -2.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6296    5.1567   -3.0708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7669    3.4534   -1.6931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3042    2.3559   -1.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0713    1.6801   -0.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5750    0.5482    0.4341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3869   -0.1111    1.3719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6673    0.3386    1.7078 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4004   -2.0106   -0.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9840   -1.7035   -1.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6503   -3.3278   -0.9600 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2562    0.0091   -0.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9458    5.2160    1.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8926    3.7742    1.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8602    1.6228    1.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9638   -1.9761   -0.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3548    0.2790    1.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4765   -3.4856    1.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2937   -3.3376    1.8109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0333   -2.3634    2.5958 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1299   -3.3332   -0.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2536   -1.7043   -1.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5011   -3.5587   -2.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9411   -1.7950   -2.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2683   -5.0811   -0.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5832   -3.9978   -0.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1530   -4.0106   -1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6517   -2.4538    1.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9283   -0.9626    1.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5846    0.4434   -1.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3168    2.2323   -2.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2649    4.3009   -3.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0726    2.0290    0.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1420   -0.4399    2.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3122    0.3983    0.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5890    1.3243    2.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 13  3  1  0
 23 16  1  0
 34 24  1  0
 11  5  2  0
 32 26  2  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  4 40  1  0
  9 41  1  0
 10 42  1  0
 12 43  1  0
 14 44  1  0
 15 45  1  0
 17 46  1  0
 17 47  1  0
 17 48  1  0
 18 49  1  0
 18 50  1  0
 19 51  1  0
 19 52  1  0
 21 53  1  0
 21 54  1  0
 21 55  1  0
 22 56  1  0
 23 57  1  0
 25 58  1  0
 27 59  1  0
 28 60  1  0
 33 61  1  0
 36 62  1  0
 36 63  1  0
 36 64  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.486   1.273   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.959   3.255   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.392   9.421   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.865  10.868   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.465   4.167   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.475   2.987   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.928   6.794   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.895   7.329   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.402   8.241   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.939   5.614   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.422   5.881   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.885   8.508   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       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.348  11.135   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       6.822  12.582   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       5.432   4.702   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       6.358   9.955   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
CONECT    1   18                                                            
CONECT    2   30                                                            
CONECT    3   33                                                            
CONECT    4   34                                                            
CONECT    5    7   19                                                       
CONECT    6    8   20                                                       
CONECT    7    5   28                                                       
CONECT    8    6   29                                                       
CONECT    9   11   18                                                       
CONECT   10   12   21                                                       
CONECT   11    9   30                                                       
CONECT   12   10   30                                                       
CONECT   13   18   23                                                       
CONECT   14   19   21                                                       
CONECT   15   20   22                                                       
CONECT   16   24   25                                                       
CONECT   17   26   27                                                       
CONECT   18    1    9   13                                                  
CONECT   19    5   14   25                                                  
CONECT   20    6   15   26                                                  
CONECT   21   10   14   24                                                  
CONECT   22   15   23   27                                                  
CONECT   23   13   22   30                                                  
CONECT   24   16   21   33                                                  
CONECT   25   16   19   35                                                  
CONECT   26   17   20   36                                                  
CONECT   27   17   22   34                                                  
CONECT   28    7   31   35                                                  
CONECT   29    8   32   36                                                  
CONECT   30    2   11   12   23                                             
CONECT   31   28                                                            
CONECT   32   29                                                            
CONECT   33    3   24                                                       
CONECT   34    4   27                                                       
CONECT   35   25   28                                                       
CONECT   36   26   29                                                       
MASTER        0    0    0    0    0    0    0    0   36    0   80    0
END

COMPND    HMDB0030550
HETATM    1  C1  UNL     1       5.628  -2.208  -0.849  1.00  0.00           C  
HETATM    2  O1  UNL     1       4.352  -1.767  -0.436  1.00  0.00           O  
HETATM    3  C2  UNL     1       4.181  -0.469   0.045  1.00  0.00           C  
HETATM    4  C3  UNL     1       5.286   0.353   0.102  1.00  0.00           C  
HETATM    5  C4  UNL     1       5.169   1.660   0.577  1.00  0.00           C  
HETATM    6  O2  UNL     1       6.220   2.443   0.631  1.00  0.00           O  
HETATM    7  C5  UNL     1       6.201   3.679   1.060  1.00  0.00           C  
HETATM    8  O3  UNL     1       7.249   4.398   1.091  1.00  0.00           O  
HETATM    9  C6  UNL     1       4.976   4.181   1.483  1.00  0.00           C  
HETATM   10  C7  UNL     1       3.829   3.388   1.445  1.00  0.00           C  
HETATM   11  C8  UNL     1       3.922   2.093   0.981  1.00  0.00           C  
HETATM   12  C9  UNL     1       2.813   1.247   0.916  1.00  0.00           C  
HETATM   13  C10 UNL     1       2.922  -0.022   0.456  1.00  0.00           C  
HETATM   14  C11 UNL     1       1.815  -0.962   0.350  1.00  0.00           C  
HETATM   15  C12 UNL     1       0.570  -0.700   0.703  1.00  0.00           C  
HETATM   16  C13 UNL     1      -0.532  -1.693   0.575  1.00  0.00           C  
HETATM   17  C14 UNL     1      -0.335  -2.813   1.621  1.00  0.00           C  
HETATM   18  C15 UNL     1      -0.400  -2.338  -0.765  1.00  0.00           C  
HETATM   19  C16 UNL     1      -1.667  -2.662  -1.482  1.00  0.00           C  
HETATM   20  C17 UNL     1      -2.765  -2.984  -0.524  1.00  0.00           C  
HETATM   21  C18 UNL     1      -3.702  -4.074  -0.815  1.00  0.00           C  
HETATM   22  C19 UNL     1      -2.877  -2.257   0.600  1.00  0.00           C  
HETATM   23  C20 UNL     1      -1.868  -1.139   0.828  1.00  0.00           C  
HETATM   24  C21 UNL     1      -2.304   0.055   0.137  1.00  0.00           C  
HETATM   25  C22 UNL     1      -1.562   0.733  -0.779  1.00  0.00           C  
HETATM   26  C23 UNL     1      -2.041   1.892  -1.413  1.00  0.00           C  
HETATM   27  C24 UNL     1      -1.304   2.586  -2.338  1.00  0.00           C  
HETATM   28  C25 UNL     1      -1.821   3.735  -2.943  1.00  0.00           C  
HETATM   29  C26 UNL     1      -3.087   4.136  -2.578  1.00  0.00           C  
HETATM   30  O4  UNL     1      -3.630   5.157  -3.071  1.00  0.00           O  
HETATM   31  O5  UNL     1      -3.767   3.453  -1.693  1.00  0.00           O  
HETATM   32  C27 UNL     1      -3.304   2.356  -1.098  1.00  0.00           C  
HETATM   33  C28 UNL     1      -4.071   1.680  -0.171  1.00  0.00           C  
HETATM   34  C29 UNL     1      -3.575   0.548   0.434  1.00  0.00           C  
HETATM   35  O6  UNL     1      -4.387  -0.111   1.372  1.00  0.00           O  
HETATM   36  C30 UNL     1      -5.667   0.339   1.708  1.00  0.00           C  
HETATM   37  H1  UNL     1       6.400  -2.011  -0.047  1.00  0.00           H  
HETATM   38  H2  UNL     1       5.984  -1.703  -1.751  1.00  0.00           H  
HETATM   39  H3  UNL     1       5.650  -3.328  -0.960  1.00  0.00           H  
HETATM   40  H4  UNL     1       6.256   0.009  -0.216  1.00  0.00           H  
HETATM   41  H5  UNL     1       4.946   5.216   1.844  1.00  0.00           H  
HETATM   42  H6  UNL     1       2.893   3.774   1.773  1.00  0.00           H  
HETATM   43  H7  UNL     1       1.860   1.623   1.240  1.00  0.00           H  
HETATM   44  H8  UNL     1       1.964  -1.976  -0.041  1.00  0.00           H  
HETATM   45  H9  UNL     1       0.355   0.279   1.104  1.00  0.00           H  
HETATM   46  H10 UNL     1       0.477  -3.486   1.281  1.00  0.00           H  
HETATM   47  H11 UNL     1      -1.294  -3.338   1.811  1.00  0.00           H  
HETATM   48  H12 UNL     1      -0.033  -2.363   2.596  1.00  0.00           H  
HETATM   49  H13 UNL     1       0.130  -3.333  -0.621  1.00  0.00           H  
HETATM   50  H14 UNL     1       0.254  -1.704  -1.438  1.00  0.00           H  
HETATM   51  H15 UNL     1      -1.501  -3.559  -2.129  1.00  0.00           H  
HETATM   52  H16 UNL     1      -1.941  -1.795  -2.123  1.00  0.00           H  
HETATM   53  H17 UNL     1      -3.268  -5.081  -0.612  1.00  0.00           H  
HETATM   54  H18 UNL     1      -4.583  -3.998  -0.111  1.00  0.00           H  
HETATM   55  H19 UNL     1      -4.153  -4.011  -1.829  1.00  0.00           H  
HETATM   56  H20 UNL     1      -3.652  -2.454   1.315  1.00  0.00           H  
HETATM   57  H21 UNL     1      -1.928  -0.963   1.968  1.00  0.00           H  
HETATM   58  H22 UNL     1      -0.585   0.443  -1.078  1.00  0.00           H  
HETATM   59  H23 UNL     1      -0.317   2.232  -2.591  1.00  0.00           H  
HETATM   60  H24 UNL     1      -1.265   4.301  -3.673  1.00  0.00           H  
HETATM   61  H25 UNL     1      -5.073   2.029   0.094  1.00  0.00           H  
HETATM   62  H26 UNL     1      -6.142  -0.440   2.346  1.00  0.00           H  
HETATM   63  H27 UNL     1      -6.312   0.398   0.784  1.00  0.00           H  
HETATM   64  H28 UNL     1      -5.589   1.324   2.211  1.00  0.00           H  
CONECT    1    2   37   38   39
CONECT    2    3
CONECT    3    4    4   13
CONECT    4    5   40
CONECT    5    6   11   11
CONECT    6    7
CONECT    7    8    8    9
CONECT    9   10   10   41
CONECT   10   11   42
CONECT   11   12
CONECT   12   13   13   43
CONECT   13   14
CONECT   14   15   15   44
CONECT   15   16   45
CONECT   16   17   18   23
CONECT   17   46   47   48
CONECT   18   19   49   50
CONECT   19   20   51   52
CONECT   20   21   22   22
CONECT   21   53   54   55
CONECT   22   23   56
CONECT   23   24   57
CONECT   24   25   25   34
CONECT   25   26   58
CONECT   26   27   32   32
CONECT   27   28   28   59
CONECT   28   29   60
CONECT   29   30   30   31
CONECT   31   32
CONECT   32   33
CONECT   33   34   34   61
CONECT   34   35
CONECT   35   36
CONECT   36   62   63   64
END

HMDB0030550
     RDKit          3D
Thamnosin
 64 68  0  0  0  0  0  0  0  0999 V2000
    5.6279   -2.2084   -0.8491 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3522   -1.7667   -0.4360 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1805   -0.4691    0.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2859    0.3529    0.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1686    1.6602    0.5769 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2197    2.4433    0.6311 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2008    3.6793    1.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2494    4.3978    1.0909 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9759    4.1810    1.4835 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8288    3.3876    1.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9224    2.0928    0.9810 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8128    1.2468    0.9163 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9225   -0.0222    0.4564 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8152   -0.9625    0.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5704   -0.7000    0.7028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5316   -1.6929    0.5745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3353   -2.8125    1.6212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4004   -2.3377   -0.7653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6669   -2.6616   -1.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7652   -2.9837   -0.5244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7020   -4.0740   -0.8149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8766   -2.2565    0.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8676   -1.1394    0.8282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3042    0.0549    0.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5624    0.7328   -0.7786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0409    1.8916   -1.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3039    2.5863   -2.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8208    3.7346   -2.9433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0866    4.1356   -2.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6296    5.1567   -3.0708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7669    3.4534   -1.6931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3042    2.3559   -1.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0713    1.6801   -0.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5750    0.5482    0.4341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3869   -0.1111    1.3719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6673    0.3386    1.7078 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4004   -2.0106   -0.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9840   -1.7035   -1.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6503   -3.3278   -0.9600 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2562    0.0091   -0.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9458    5.2160    1.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8926    3.7742    1.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8602    1.6228    1.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9638   -1.9761   -0.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3548    0.2790    1.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4765   -3.4856    1.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2937   -3.3376    1.8109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0333   -2.3634    2.5958 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1299   -3.3332   -0.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2536   -1.7043   -1.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5011   -3.5587   -2.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9411   -1.7950   -2.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2683   -5.0811   -0.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5832   -3.9978   -0.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1530   -4.0106   -1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6517   -2.4538    1.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9283   -0.9626    1.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5846    0.4434   -1.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3168    2.2323   -2.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2649    4.3009   -3.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0726    2.0290    0.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1420   -0.4399    2.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3122    0.3983    0.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5890    1.3243    2.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 13  3  1  0
 23 16  1  0
 34 24  1  0
 11  5  2  0
 32 26  2  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  4 40  1  0
  9 41  1  0
 10 42  1  0
 12 43  1  0
 14 44  1  0
 15 45  1  0
 17 46  1  0
 17 47  1  0
 17 48  1  0
 18 49  1  0
 18 50  1  0
 19 51  1  0
 19 52  1  0
 21 53  1  0
 21 54  1  0
 21 55  1  0
 22 56  1  0
 23 57  1  0
 25 58  1  0
 27 59  1  0
 28 60  1  0
 33 61  1  0
 36 62  1  0
 36 63  1  0
 36 64  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
7-Methoxy-6-[2-[2-(7-methoxy-2-oxo-2H-1-benzopyran-6-yl)-1,4-dimethyl-3-cyclohexen-1-yl]ethenyl]-2H-1-benzopyran-2-one, 9ci	HMDB
Cyclobisuberodiene	HMDB

Chemical Formula

C₃₀H₂₈O₆

Average Molecular Weight

484.5397

Monoisotopic Molecular Weight

484.188588628

IUPAC Name

7-methoxy-6-{6-[(E)-2-(7-methoxy-2-oxo-2H-chromen-6-yl)ethenyl]-3,6-dimethylcyclohex-2-en-1-yl}-2H-chromen-2-one

Traditional Name

7-methoxy-6-{6-[(E)-2-(7-methoxy-2-oxochromen-6-yl)ethenyl]-3,6-dimethylcyclohex-2-en-1-yl}chromen-2-one

CAS Registry Number

18458-66-7

SMILES

COC1=CC2=C(C=CC(=O)O2)C=C1\C=C\C1(C)CCC(C)=CC1C1=C(OC)C=C2OC(=O)C=CC2=C1

InChI Identifier

InChI=1S/C30H28O6/c1-18-9-11-30(2,12-10-21-14-19-5-7-28(31)35-25(19)16-24(21)33-3)23(13-18)22-15-20-6-8-29(32)36-26(20)17-27(22)34-4/h5-8,10,12-17,23H,9,11H2,1-4H3/b12-10+

InChI Key

SWGAQLQAABDHGT-ZRDIBKRKSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one).

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Not Available

Direct Parent

Coumarins and derivatives

Alternative Parents

Substituents

Coumarin
Benzopyran
1-benzopyran
Anisole
Styrene
Alkyl aryl ether
Pyranone
Pyran
Benzenoid
Heteroaromatic compound
Lactone
Oxacycle
Ether
Organoheterocyclic compound
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0030550)
Cell membrane (HMDB: HMDB0030550)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030550)

Source

Endogenous

Endogenous (HMDB: HMDB0030550)

Plant

Plant (HMDB: HMDB0030550)

Exogenous

Food

Food (HMDB: HMDB0030550)

Fruit

Citrus

Citrus (FooDB: FOOD00859)

Exogenous (HMDB: HMDB0030550)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	244 - 246 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.00064 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00017 g/L	ALOGPS
logP	5.56	ALOGPS
logP	5.61	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	71.06 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	140.99 m³·mol⁻¹	ChemAxon
Polarizability	53.03 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	213.329	31661259
DarkChem	[M-H]-	212.684	31661259
DeepCCS	[M+H]+	209.827	30932474
DeepCCS	[M-H]-	207.431	30932474
DeepCCS	[M-2H]-	240.315	30932474
DeepCCS	[M+Na]+	215.739	30932474
AllCCS	[M+H]+	220.6	32859911
AllCCS	[M+H-H2O]+	218.2	32859911
AllCCS	[M+NH4]+	222.7	32859911
AllCCS	[M+Na]+	223.3	32859911
AllCCS	[M-H]-	212.9	32859911
AllCCS	[M+Na-2H]-	213.6	32859911
AllCCS	[M+HCOO]-	214.4	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	8.71 minutes	32390414
Predicted by Siyang on May 30, 2022	21.8729 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.06 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3013.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	574.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	289.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	271.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	229.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	956.8 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	837.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	127.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1976.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	686.8 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1970.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	646.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	480.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	353.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	579.7 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	9.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Thamnosin	COC1=CC2=C(C=CC(=O)O2)C=C1\C=C\C1(C)CCC(C)=CC1C1=C(OC)C=C2OC(=O)C=CC2=C1	5448.2	Standard polar	33892256
Thamnosin	COC1=CC2=C(C=CC(=O)O2)C=C1\C=C\C1(C)CCC(C)=CC1C1=C(OC)C=C2OC(=O)C=CC2=C1	4174.5	Standard non polar	33892256
Thamnosin	COC1=CC2=C(C=CC(=O)O2)C=C1\C=C\C1(C)CCC(C)=CC1C1=C(OC)C=C2OC(=O)C=CC2=C1	4585.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Thamnosin GC-MS (Non-derivatized) - 70eV, Positive	splash10-05mo-0020900000-d02c5ea57a0978ca17c4	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Thamnosin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Thamnosin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thamnosin 10V, Positive-QTOF	splash10-000i-0010900000-56768599d2283d6601c3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thamnosin 20V, Positive-QTOF	splash10-0kvt-0051900000-029a76cbf1fd80e3612f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thamnosin 40V, Positive-QTOF	splash10-0kyi-2063900000-d56b33b7a9dc1ea7e856	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thamnosin 10V, Negative-QTOF	splash10-001i-0000900000-5abc6e9851b0c901cea5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thamnosin 20V, Negative-QTOF	splash10-001r-0000900000-d1f113e1a4e078d87c4f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thamnosin 40V, Negative-QTOF	splash10-00c9-0602900000-fd4c7b1aea5ef4b27bdd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thamnosin 10V, Positive-QTOF	splash10-000i-0001900000-3888ae8f3fd7c53d26df	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thamnosin 20V, Positive-QTOF	splash10-0569-0892500000-3f88538c298ff0121328	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thamnosin 40V, Positive-QTOF	splash10-0a4i-0930100000-ad52a2f757b7b46c4134	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thamnosin 10V, Negative-QTOF	splash10-001i-0000900000-b186f8cec0f872ceec5f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thamnosin 20V, Negative-QTOF	splash10-001i-0011900000-86d3f1edc76d5de238b7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thamnosin 40V, Negative-QTOF	splash10-001u-0140900000-123c02781f8e40f4de96	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

FDB002425

KNApSAcK ID

C00054397

Chemspider ID

4526172

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5377043

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1820941

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 Thamnosin (HMDB0030550)

MOL for HMDB0030550 (Thamnosin)

3D MOL for HMDB0030550 (Thamnosin)

3D SDF for HMDB0030550 (Thamnosin)

3D-SDF for HMDB0030550 (Thamnosin)

PDB for HMDB0030550 (Thamnosin)

3D PDB for HMDB0030550 (Thamnosin)

SMILES for HMDB0030550 (Thamnosin)

INCHI for HMDB0030550 (Thamnosin)

Structure for HMDB0030550 (Thamnosin)

3D Structure for HMDB0030550 (Thamnosin)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra