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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:43:50 UTC

Update Date

2022-03-07 02:56:52 UTC

HMDB ID

HMDB0041085

Secondary Accession Numbers

HMDB41085

Metabolite Identification

Common Name

Sambutoxin

Description

Sambutoxin belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone. Based on a literature review a small amount of articles have been published on Sambutoxin.

Structure

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


  Mrv0541 05061312222D          

 33 35  0  0  0  0            999 V2000
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    2.4750    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
   10.7171   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    2.0625    0.0000 N   0  0  0  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
    8.5737    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  2  0  0  0  0
 13  8  1  0  0  0  0
 17  2  1  0  0  0  0
 17  7  1  0  0  0  0
 17 14  1  0  0  0  0
 18  3  1  0  0  0  0
 18 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19  4  1  0  0  0  0
 19  8  1  0  0  0  0
 20  5  1  0  0  0  0
 20 15  2  0  0  0  0
 21  9  2  0  0  0  0
 21 10  1  0  0  0  0
 22 11  2  0  0  0  0
 22 12  1  0  0  0  0
 23 16  2  0  0  0  0
 23 21  1  0  0  0  0
 24 13  1  0  0  0  0
 25 24  1  0  0  0  0
 26 23  1  0  0  0  0
 26 25  2  0  0  0  0
 27 19  1  0  0  0  0
 27 20  1  0  0  0  0
 28 25  1  0  0  0  0
 29  6  1  0  0  0  0
 29 16  1  0  0  0  0
 29 28  1  0  0  0  0
 30 22  1  0  0  0  0
 31 26  1  0  0  0  0
 32 28  2  0  0  0  0
 33 24  1  0  0  0  0
 33 27  1  0  0  0  0
M  END

HMDB0041085
     RDKit          3D
Sambutoxin
 72 74  0  0  0  0  0  0  0  0999 V2000
    6.5685   -2.3277    0.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0664   -2.5308    0.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2926   -2.0409   -0.8570 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7252   -2.8498   -2.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6696   -0.6159   -1.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3746    0.4204   -0.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9816    1.7280   -0.8000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9420    0.8306   -0.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1431    1.0031    0.9931 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7642    0.7381    2.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7909    1.4996    0.8217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3545    0.7590    0.9870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1934    1.1906   -0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3680    0.5324   -0.4788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2893   -0.1046    0.3598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0817    0.0226    1.7239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3471   -0.8159   -0.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4126   -1.3292    0.7377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7090   -1.0962    0.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8544   -1.4532    0.8689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7702   -2.0846    2.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9216   -2.4681    2.7890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5054   -2.3170    2.6034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3358   -1.9402    1.9234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5129   -0.9246   -1.5073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6501   -0.3309   -2.3474 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9011   -0.5289   -3.7528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6235    0.3714   -1.8696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8282    0.9173   -2.6533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1124    2.6705   -0.3678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7476    3.4151    0.9351 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5400    2.8646    1.5075 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6783    3.7813    1.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0784   -2.8191    1.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8179   -1.2319    0.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9780   -2.7539   -0.7320 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7503   -2.1269    1.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9076   -3.6533    0.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2266   -2.1562   -0.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0330   -2.1444   -2.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8008   -3.4335   -2.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5244   -3.5633   -1.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1035   -0.2942   -2.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7591   -0.5953   -1.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8846    0.2590    0.8048 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3682    1.8567   -1.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0495    1.5951   -0.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7680    2.5523   -0.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4719    1.0180   -1.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7792    1.2377    2.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0623    1.1091    3.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9610   -0.3265    2.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7286    1.8800   -0.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4201    0.8187   -0.9472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3149    0.5873    2.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8045   -0.5985   -0.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8424   -1.2417    0.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2900   -3.3934    2.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4018   -2.8132    3.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3822   -2.1570    2.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3675   -1.5080   -1.8566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2636    0.4444   -4.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0241   -0.8684   -4.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7239   -1.2428   -3.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1382    3.0599   -0.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4680    2.9970   -1.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5225    3.2226    1.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6512    4.4977    0.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4499    2.7484    2.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1019    3.5218    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4344    4.8407    1.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5580    3.6890    1.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 17 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 13 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 11  1  0
 28 14  1  0
 24 18  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  2 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  4 42  1  0
  5 43  1  0
  5 44  1  0
  6 45  1  0
  7 46  1  0
  7 47  1  0
  7 48  1  0
  8 49  1  0
 10 50  1  0
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 13 54  1  0
 16 55  1  0
 19 56  1  0
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 30 65  1  0
 30 66  1  0
 31 67  1  0
 31 68  1  0
 32 69  1  0
 33 70  1  0
 33 71  1  0
 33 72  1  0
M  END


  Mrv0541 05061312222D          

 33 35  0  0  0  0            999 V2000
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    2.4750    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
   10.7171   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    2.0625    0.0000 N   0  0  0  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
    8.5737    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  2  0  0  0  0
 13  8  1  0  0  0  0
 17  2  1  0  0  0  0
 17  7  1  0  0  0  0
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 18  3  1  0  0  0  0
 18 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19  4  1  0  0  0  0
 19  8  1  0  0  0  0
 20  5  1  0  0  0  0
 20 15  2  0  0  0  0
 21  9  2  0  0  0  0
 21 10  1  0  0  0  0
 22 11  2  0  0  0  0
 22 12  1  0  0  0  0
 23 16  2  0  0  0  0
 23 21  1  0  0  0  0
 24 13  1  0  0  0  0
 25 24  1  0  0  0  0
 26 23  1  0  0  0  0
 26 25  2  0  0  0  0
 27 19  1  0  0  0  0
 27 20  1  0  0  0  0
 28 25  1  0  0  0  0
 29  6  1  0  0  0  0
 29 16  1  0  0  0  0
 29 28  1  0  0  0  0
 30 22  1  0  0  0  0
 31 26  1  0  0  0  0
 32 28  2  0  0  0  0
 33 24  1  0  0  0  0
 33 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041085

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(C)CC(C)\C=C(/C)C1OC(CCC1C)C1=C(O)C(=CN(C)C1=O)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H39NO4/c1-7-17(2)14-18(3)15-20(5)27-19(4)8-13-24(33-27)25-26(31)23(16-29(6)28(25)32)21-9-11-22(30)12-10-21/h9-12,15-19,24,27,30-31H,7-8,13-14H2,1-6H3/b20-15+

> <INCHI_KEY>
FVYDVAOTXPELMH-HMMYKYKNSA-N

> <FORMULA>
C28H39NO4

> <MOLECULAR_WEIGHT>
453.6136

> <EXACT_MASS>
453.287908741

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
53.82193712327112

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{6-[(2E)-4,6-dimethyloct-2-en-2-yl]-5-methyloxan-2-yl}-4-hydroxy-5-(4-hydroxyphenyl)-1-methyl-1,2-dihydropyridin-2-one

> <ALOGPS_LOGP>
6.01

> <JCHEM_LOGP>
5.860195533999998

> <ALOGPS_LOGS>
-5.06

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.413398489126623

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.47683780628256

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8573184953139674

> <JCHEM_POLAR_SURFACE_AREA>
70

> <JCHEM_REFRACTIVITY>
134.6486

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.93e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{6-[(2E)-4,6-dimethyloct-2-en-2-yl]-5-methyloxan-2-yl}-4-hydroxy-5-(4-hydroxyphenyl)-1-methylpyridin-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041085
     RDKit          3D
Sambutoxin
 72 74  0  0  0  0  0  0  0  0999 V2000
    6.5685   -2.3277    0.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0664   -2.5308    0.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2926   -2.0409   -0.8570 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7252   -2.8498   -2.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6696   -0.6159   -1.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3746    0.4204   -0.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9816    1.7280   -0.8000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9420    0.8306   -0.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1431    1.0031    0.9931 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7642    0.7381    2.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7909    1.4996    0.8217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3545    0.7590    0.9870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1934    1.1906   -0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3680    0.5324   -0.4788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2893   -0.1046    0.3598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0817    0.0226    1.7239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3471   -0.8159   -0.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4126   -1.3292    0.7377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7090   -1.0962    0.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8544   -1.4532    0.8689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7702   -2.0846    2.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9216   -2.4681    2.7890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5054   -2.3170    2.6034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3358   -1.9402    1.9234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5129   -0.9246   -1.5073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6501   -0.3309   -2.3474 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9011   -0.5289   -3.7528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6235    0.3714   -1.8696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8282    0.9173   -2.6533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1124    2.6705   -0.3678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7476    3.4151    0.9351 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5400    2.8646    1.5075 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6783    3.7813    1.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0784   -2.8191    1.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8179   -1.2319    0.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9780   -2.7539   -0.7320 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7503   -2.1269    1.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9076   -3.6533    0.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2266   -2.1562   -0.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0330   -2.1444   -2.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8008   -3.4335   -2.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5244   -3.5633   -1.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1035   -0.2942   -2.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7591   -0.5953   -1.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8846    0.2590    0.8048 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3682    1.8567   -1.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0495    1.5951   -0.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7680    2.5523   -0.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4719    1.0180   -1.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7792    1.2377    2.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0623    1.1091    3.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9610   -0.3265    2.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7286    1.8800   -0.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4201    0.8187   -0.9472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3149    0.5873    2.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8045   -0.5985   -0.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8424   -1.2417    0.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2900   -3.3934    2.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4018   -2.8132    3.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3822   -2.1570    2.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3675   -1.5080   -1.8566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2636    0.4444   -4.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0241   -0.8684   -4.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7239   -1.2428   -3.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1382    3.0599   -0.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4680    2.9970   -1.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5225    3.2226    1.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6512    4.4977    0.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4499    2.7484    2.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1019    3.5218    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4344    4.8407    1.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5580    3.6890    1.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 17 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 13 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 11  1  0
 28 14  1  0
 24 18  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  2 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  4 42  1  0
  5 43  1  0
  5 44  1  0
  6 45  1  0
  7 46  1  0
  7 47  1  0
  7 48  1  0
  8 49  1  0
 10 50  1  0
 10 51  1  0
 10 52  1  0
 11 53  1  0
 13 54  1  0
 16 55  1  0
 19 56  1  0
 20 57  1  0
 22 58  1  0
 23 59  1  0
 24 60  1  0
 25 61  1  0
 27 62  1  0
 27 63  1  0
 27 64  1  0
 30 65  1  0
 30 66  1  0
 31 67  1  0
 31 68  1  0
 32 69  1  0
 33 70  1  0
 33 71  1  0
 33 72  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       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      18.672  -4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.004  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      21.339   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      20.005  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.004   6.160   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.671   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.671   6.930   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      20.005  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.671  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      18.672   4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      18.672  -3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      16.004  -3.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      16.004   4.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.337   6.160   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      17.338   3.850   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      18.672   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      18.672   1.540   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      17.338   2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      17.338  -2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      20.005   2.310   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0      20.005   3.850   0.000  0.00  0.00           N+0
HETATM   30  O   UNK     0      12.003   6.930   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      16.004   1.540   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      21.339   1.540   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      17.338  -0.770   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2   17                                                            
CONECT    3   18                                                            
CONECT    4   19                                                            
CONECT    5   20                                                            
CONECT    6   29                                                            
CONECT    7    1   17                                                       
CONECT    8   13   19                                                       
CONECT    9   11   21                                                       
CONECT   10   12   21                                                       
CONECT   11    9   22                                                       
CONECT   12   10   22                                                       
CONECT   13    8   24                                                       
CONECT   14   17   18                                                       
CONECT   15   18   20                                                       
CONECT   16   23   29                                                       
CONECT   17    2    7   14                                                  
CONECT   18    3   14   15                                                  
CONECT   19    4    8   27                                                  
CONECT   20    5   15   27                                                  
CONECT   21    9   10   23                                                  
CONECT   22   11   12   30                                                  
CONECT   23   16   21   26                                                  
CONECT   24   13   25   33                                                  
CONECT   25   24   26   28                                                  
CONECT   26   23   25   31                                                  
CONECT   27   19   20   33                                                  
CONECT   28   25   29   32                                                  
CONECT   29    6   16   28                                                  
CONECT   30   22                                                            
CONECT   31   26                                                            
CONECT   32   28                                                            
CONECT   33   24   27                                                       
MASTER        0    0    0    0    0    0    0    0   33    0   70    0
END

COMPND    HMDB0041085
HETATM    1  C1  UNL     1       6.569  -2.328   0.190  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.066  -2.531   0.354  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.293  -2.041  -0.857  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.725  -2.850  -2.060  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.670  -0.616  -1.164  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.375   0.420  -0.116  1.00  0.00           C  
HETATM    7  C7  UNL     1       4.982   1.728  -0.800  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.942   0.831  -0.074  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.143   1.003   0.993  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.764   0.738   2.307  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.791   1.500   0.822  1.00  0.00           C  
HETATM   12  O1  UNL     1      -0.355   0.759   0.987  1.00  0.00           O  
HETATM   13  C12 UNL     1      -1.193   1.191  -0.013  1.00  0.00           C  
HETATM   14  C13 UNL     1      -2.368   0.532  -0.479  1.00  0.00           C  
HETATM   15  C14 UNL     1      -3.289  -0.105   0.360  1.00  0.00           C  
HETATM   16  O2  UNL     1      -3.082   0.023   1.724  1.00  0.00           O  
HETATM   17  C15 UNL     1      -4.347  -0.816  -0.121  1.00  0.00           C  
HETATM   18  C16 UNL     1      -5.413  -1.329   0.738  1.00  0.00           C  
HETATM   19  C17 UNL     1      -6.709  -1.096   0.222  1.00  0.00           C  
HETATM   20  C18 UNL     1      -7.854  -1.453   0.869  1.00  0.00           C  
HETATM   21  C19 UNL     1      -7.770  -2.085   2.099  1.00  0.00           C  
HETATM   22  O3  UNL     1      -8.922  -2.468   2.789  1.00  0.00           O  
HETATM   23  C20 UNL     1      -6.505  -2.317   2.603  1.00  0.00           C  
HETATM   24  C21 UNL     1      -5.336  -1.940   1.923  1.00  0.00           C  
HETATM   25  C22 UNL     1      -4.513  -0.925  -1.507  1.00  0.00           C  
HETATM   26  N1  UNL     1      -3.650  -0.331  -2.347  1.00  0.00           N  
HETATM   27  C23 UNL     1      -3.901  -0.529  -3.753  1.00  0.00           C  
HETATM   28  C24 UNL     1      -2.624   0.371  -1.870  1.00  0.00           C  
HETATM   29  O4  UNL     1      -1.828   0.917  -2.653  1.00  0.00           O  
HETATM   30  C25 UNL     1      -1.112   2.671  -0.368  1.00  0.00           C  
HETATM   31  C26 UNL     1      -0.748   3.415   0.935  1.00  0.00           C  
HETATM   32  C27 UNL     1       0.540   2.865   1.507  1.00  0.00           C  
HETATM   33  C28 UNL     1       1.678   3.781   1.140  1.00  0.00           C  
HETATM   34  H1  UNL     1       7.078  -2.819   1.040  1.00  0.00           H  
HETATM   35  H2  UNL     1       6.818  -1.232   0.250  1.00  0.00           H  
HETATM   36  H3  UNL     1       6.978  -2.754  -0.732  1.00  0.00           H  
HETATM   37  H4  UNL     1       4.750  -2.127   1.299  1.00  0.00           H  
HETATM   38  H5  UNL     1       4.908  -3.653   0.385  1.00  0.00           H  
HETATM   39  H6  UNL     1       3.227  -2.156  -0.628  1.00  0.00           H  
HETATM   40  H7  UNL     1       5.033  -2.144  -2.879  1.00  0.00           H  
HETATM   41  H8  UNL     1       3.801  -3.434  -2.377  1.00  0.00           H  
HETATM   42  H9  UNL     1       5.524  -3.563  -1.839  1.00  0.00           H  
HETATM   43  H10 UNL     1       4.103  -0.294  -2.073  1.00  0.00           H  
HETATM   44  H11 UNL     1       5.759  -0.595  -1.327  1.00  0.00           H  
HETATM   45  H12 UNL     1       4.885   0.259   0.805  1.00  0.00           H  
HETATM   46  H13 UNL     1       4.368   1.857  -1.712  1.00  0.00           H  
HETATM   47  H14 UNL     1       6.049   1.595  -0.948  1.00  0.00           H  
HETATM   48  H15 UNL     1       4.768   2.552  -0.109  1.00  0.00           H  
HETATM   49  H16 UNL     1       2.472   1.018  -1.036  1.00  0.00           H  
HETATM   50  H17 UNL     1       3.779   1.238   2.375  1.00  0.00           H  
HETATM   51  H18 UNL     1       2.062   1.109   3.072  1.00  0.00           H  
HETATM   52  H19 UNL     1       2.961  -0.327   2.515  1.00  0.00           H  
HETATM   53  H20 UNL     1       0.729   1.880  -0.309  1.00  0.00           H  
HETATM   54  H21 UNL     1      -0.420   0.819  -0.947  1.00  0.00           H  
HETATM   55  H22 UNL     1      -2.315   0.587   2.085  1.00  0.00           H  
HETATM   56  H23 UNL     1      -6.804  -0.598  -0.754  1.00  0.00           H  
HETATM   57  H24 UNL     1      -8.842  -1.242   0.446  1.00  0.00           H  
HETATM   58  H25 UNL     1      -9.290  -3.393   2.609  1.00  0.00           H  
HETATM   59  H26 UNL     1      -6.402  -2.813   3.562  1.00  0.00           H  
HETATM   60  H27 UNL     1      -4.382  -2.157   2.393  1.00  0.00           H  
HETATM   61  H28 UNL     1      -5.368  -1.508  -1.857  1.00  0.00           H  
HETATM   62  H29 UNL     1      -4.264   0.444  -4.210  1.00  0.00           H  
HETATM   63  H30 UNL     1      -3.024  -0.868  -4.324  1.00  0.00           H  
HETATM   64  H31 UNL     1      -4.724  -1.243  -3.934  1.00  0.00           H  
HETATM   65  H32 UNL     1      -2.138   3.060  -0.631  1.00  0.00           H  
HETATM   66  H33 UNL     1      -0.468   2.997  -1.152  1.00  0.00           H  
HETATM   67  H34 UNL     1      -1.523   3.223   1.728  1.00  0.00           H  
HETATM   68  H35 UNL     1      -0.651   4.498   0.764  1.00  0.00           H  
HETATM   69  H36 UNL     1       0.450   2.748   2.583  1.00  0.00           H  
HETATM   70  H37 UNL     1       2.102   3.522   0.128  1.00  0.00           H  
HETATM   71  H38 UNL     1       1.434   4.841   1.083  1.00  0.00           H  
HETATM   72  H39 UNL     1       2.558   3.689   1.841  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3   37   38
CONECT    3    4    5   39
CONECT    4   40   41   42
CONECT    5    6   43   44
CONECT    6    7    8   45
CONECT    7   46   47   48
CONECT    8    9    9   49
CONECT    9   10   11
CONECT   10   50   51   52
CONECT   11   12   32   53
CONECT   12   13
CONECT   13   14   30   54
CONECT   14   15   15   28
CONECT   15   16   17
CONECT   16   55
CONECT   17   18   25   25
CONECT   18   19   19   24
CONECT   19   20   56
CONECT   20   21   21   57
CONECT   21   22   23
CONECT   22   58
CONECT   23   24   24   59
CONECT   24   60
CONECT   25   26   61
CONECT   26   27   28
CONECT   27   62   63   64
CONECT   28   29   29
CONECT   30   31   65   66
CONECT   31   32   67   68
CONECT   32   33   69
CONECT   33   70   71   72
END

HMDB0041085
     RDKit          3D
Sambutoxin
 72 74  0  0  0  0  0  0  0  0999 V2000
    6.5685   -2.3277    0.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0664   -2.5308    0.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2926   -2.0409   -0.8570 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7252   -2.8498   -2.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6696   -0.6159   -1.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3746    0.4204   -0.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9816    1.7280   -0.8000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9420    0.8306   -0.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1431    1.0031    0.9931 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7642    0.7381    2.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7909    1.4996    0.8217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3545    0.7590    0.9870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1934    1.1906   -0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3680    0.5324   -0.4788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2893   -0.1046    0.3598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0817    0.0226    1.7239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3471   -0.8159   -0.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4126   -1.3292    0.7377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7090   -1.0962    0.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8544   -1.4532    0.8689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7702   -2.0846    2.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9216   -2.4681    2.7890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5054   -2.3170    2.6034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3358   -1.9402    1.9234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5129   -0.9246   -1.5073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6501   -0.3309   -2.3474 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9011   -0.5289   -3.7528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6235    0.3714   -1.8696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8282    0.9173   -2.6533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1124    2.6705   -0.3678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7476    3.4151    0.9351 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5400    2.8646    1.5075 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6783    3.7813    1.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0784   -2.8191    1.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8179   -1.2319    0.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9780   -2.7539   -0.7320 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7503   -2.1269    1.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9076   -3.6533    0.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2266   -2.1562   -0.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0330   -2.1444   -2.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8008   -3.4335   -2.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5244   -3.5633   -1.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1035   -0.2942   -2.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7591   -0.5953   -1.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8846    0.2590    0.8048 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3682    1.8567   -1.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0495    1.5951   -0.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7680    2.5523   -0.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4719    1.0180   -1.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7792    1.2377    2.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0623    1.1091    3.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9610   -0.3265    2.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7286    1.8800   -0.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4201    0.8187   -0.9472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3149    0.5873    2.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8045   -0.5985   -0.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8424   -1.2417    0.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2900   -3.3934    2.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4018   -2.8132    3.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3822   -2.1570    2.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3675   -1.5080   -1.8566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2636    0.4444   -4.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0241   -0.8684   -4.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7239   -1.2428   -3.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1382    3.0599   -0.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4680    2.9970   -1.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5225    3.2226    1.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6512    4.4977    0.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4499    2.7484    2.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1019    3.5218    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4344    4.8407    1.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5580    3.6890    1.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 17 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 13 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 11  1  0
 28 14  1  0
 24 18  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  2 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  4 42  1  0
  5 43  1  0
  5 44  1  0
  6 45  1  0
  7 46  1  0
  7 47  1  0
  7 48  1  0
  8 49  1  0
 10 50  1  0
 10 51  1  0
 10 52  1  0
 11 53  1  0
 13 54  1  0
 16 55  1  0
 19 56  1  0
 20 57  1  0
 22 58  1  0
 23 59  1  0
 24 60  1  0
 25 61  1  0
 27 62  1  0
 27 63  1  0
 27 64  1  0
 30 65  1  0
 30 66  1  0
 31 67  1  0
 31 68  1  0
 32 69  1  0
 33 70  1  0
 33 71  1  0
 33 72  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₈H₃₉NO₄

Average Molecular Weight

453.6136

Monoisotopic Molecular Weight

453.287908741

IUPAC Name

3-{6-[(2E)-4,6-dimethyloct-2-en-2-yl]-5-methyloxan-2-yl}-4-hydroxy-5-(4-hydroxyphenyl)-1-methyl-1,2-dihydropyridin-2-one

Traditional Name

3-{6-[(2E)-4,6-dimethyloct-2-en-2-yl]-5-methyloxan-2-yl}-4-hydroxy-5-(4-hydroxyphenyl)-1-methylpyridin-2-one

CAS Registry Number

160047-56-3

SMILES

CCC(C)CC(C)\C=C(/C)C1OC(CCC1C)C1=C(O)C(=CN(C)C1=O)C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C28H39NO4/c1-7-17(2)14-18(3)15-20(5)27-19(4)8-13-24(33-27)25-26(31)23(16-29(6)28(25)32)21-9-11-22(30)12-10-21/h9-12,15-19,24,27,30-31H,7-8,13-14H2,1-6H3/b20-15+

InChI Key

FVYDVAOTXPELMH-HMMYKYKNSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Terpene glycosides

Alternative Parents

Substituents

Terpene glycoside
3-phenylpyridine
Aromatic monoterpenoid
Monocyclic monoterpenoid
Monoterpenoid
1-hydroxy-2-unsubstituted benzenoid
Dihydropyridine
Pyridinone
Hydroxypyridine
Phenol
Monocyclic benzene moiety
Pyridine
Oxane
Benzenoid
Hydropyridine
Vinylogous acid
Heteroaromatic compound
Lactam
Azacycle
Oxacycle
Ether
Dialkyl ether
Organoheterocyclic compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0041085)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041085)

Source

Endogenous

Endogenous (HMDB: HMDB0041085)

Animal

Animal (HMDB: HMDB0041085)

Exogenous

Food

Food (HMDB: HMDB0041085)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0041085)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0041085)

Cellular process

Cell signaling (HMDB: HMDB0041085)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0041085)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0041085)

Nutrient

Nutrient (HMDB: HMDB0041085)

Environmental role

Environmental contaminant (HMDB: HMDB0041085)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0041085)

Emulsifier (HMDB: HMDB0041085)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	196.5 - 197.5 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0039 g/L	ALOGPS
logP	6.01	ALOGPS
logP	5.86	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	8.48	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	70 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	134.65 m³·mol⁻¹	ChemAxon
Polarizability	53.82 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	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
DarkChem	[M+H]+	213.533	31661259
DarkChem	[M-H]-	209.127	31661259
DeepCCS	[M+H]+	226.43	30932474
DeepCCS	[M-H]-	224.034	30932474
DeepCCS	[M-2H]-	256.917	30932474
DeepCCS	[M+Na]+	232.759	30932474
AllCCS	[M+H]+	216.0	32859911
AllCCS	[M+H-H2O]+	213.7	32859911
AllCCS	[M+NH4]+	218.1	32859911
AllCCS	[M+Na]+	218.7	32859911
AllCCS	[M-H]-	218.0	32859911
AllCCS	[M+Na-2H]-	220.2	32859911
AllCCS	[M+HCOO]-	222.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Sambutoxin	CCC(C)CC(C)\C=C(/C)C1OC(CCC1C)C1=C(O)C(=CN(C)C1=O)C1=CC=C(O)C=C1	4049.9	Standard polar	33892256
Sambutoxin	CCC(C)CC(C)\C=C(/C)C1OC(CCC1C)C1=C(O)C(=CN(C)C1=O)C1=CC=C(O)C=C1	3228.3	Standard non polar	33892256
Sambutoxin	CCC(C)CC(C)\C=C(/C)C1OC(CCC1C)C1=C(O)C(=CN(C)C1=O)C1=CC=C(O)C=C1	3690.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Sambutoxin,1TMS,isomer #1	CCC(C)CC(C)/C=C(\C)C1OC(C2=C(O[Si](C)(C)C)C(C3=CC=C(O)C=C3)=CN(C)C2=O)CCC1C	3741.9	Semi standard non polar	33892256
Sambutoxin,1TMS,isomer #2	CCC(C)CC(C)/C=C(\C)C1OC(C2=C(O)C(C3=CC=C(O[Si](C)(C)C)C=C3)=CN(C)C2=O)CCC1C	3712.0	Semi standard non polar	33892256
Sambutoxin,2TMS,isomer #1	CCC(C)CC(C)/C=C(\C)C1OC(C2=C(O[Si](C)(C)C)C(C3=CC=C(O[Si](C)(C)C)C=C3)=CN(C)C2=O)CCC1C	3661.2	Semi standard non polar	33892256
Sambutoxin,1TBDMS,isomer #1	CCC(C)CC(C)/C=C(\C)C1OC(C2=C(O[Si](C)(C)C(C)(C)C)C(C3=CC=C(O)C=C3)=CN(C)C2=O)CCC1C	3921.5	Semi standard non polar	33892256
Sambutoxin,1TBDMS,isomer #2	CCC(C)CC(C)/C=C(\C)C1OC(C2=C(O)C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)=CN(C)C2=O)CCC1C	3913.7	Semi standard non polar	33892256
Sambutoxin,2TBDMS,isomer #1	CCC(C)CC(C)/C=C(\C)C1OC(C2=C(O[Si](C)(C)C(C)(C)C)C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)=CN(C)C2=O)CCC1C	4006.2	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 - Sambutoxin GC-MS (Non-derivatized) - 70eV, Positive	splash10-059l-8984700000-42897ad3e4fe9015b11e	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sambutoxin GC-MS (2 TMS) - 70eV, Positive	splash10-001i-3200290000-c03bff38f4e9dbcdf825	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sambutoxin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sambutoxin 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 - Sambutoxin 10V, Positive-QTOF	splash10-0w29-1482900000-a906a34cf261f6356eaf	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sambutoxin 20V, Positive-QTOF	splash10-08fr-6982100000-c33bf54401b46497db5d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sambutoxin 40V, Positive-QTOF	splash10-0pvi-9320000000-ce2fe7a754e0cee24784	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sambutoxin 10V, Negative-QTOF	splash10-0udi-0030900000-b45e8b9232e4634da285	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sambutoxin 20V, Negative-QTOF	splash10-0ldi-0390500000-c677770104becbae7e30	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sambutoxin 40V, Negative-QTOF	splash10-0a4i-3590100000-d615acaa3409d75443d6	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sambutoxin 10V, Positive-QTOF	splash10-0udi-4009600000-bf6be1b528b81cc0c550	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sambutoxin 20V, Positive-QTOF	splash10-0006-9008200000-c6b9bdd37f7ca6756ccc	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sambutoxin 40V, Positive-QTOF	splash10-00kg-9145200000-44c3925cb09b874a4039	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sambutoxin 10V, Negative-QTOF	splash10-0udi-0000900000-cbd4920e6a6800a02e85	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sambutoxin 20V, Negative-QTOF	splash10-0udi-0033900000-eb37566bae5f880cdbc2	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sambutoxin 40V, Negative-QTOF	splash10-0173-0229100000-ba21d296332ef147c270	2021-09-25	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

FDB020963

KNApSAcK ID

C00057119

Chemspider ID

35015100

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

129008908

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Sambutoxin (HMDB0041085)

MOL for HMDB0041085 (Sambutoxin)

3D MOL for HMDB0041085 (Sambutoxin)

3D SDF for HMDB0041085 (Sambutoxin)

3D-SDF for HMDB0041085 (Sambutoxin)

PDB for HMDB0041085 (Sambutoxin)

3D PDB for HMDB0041085 (Sambutoxin)

SMILES for HMDB0041085 (Sambutoxin)

INCHI for HMDB0041085 (Sambutoxin)

Structure for HMDB0041085 (Sambutoxin)

3D Structure for HMDB0041085 (Sambutoxin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra