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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:37:16 UTC

Update Date

2022-03-07 02:52:34 UTC

HMDB ID

HMDB0030505

Secondary Accession Numbers

HMDB30505

Metabolite Identification

Common Name

Bargustanine

Description

Bargustanine belongs to the class of organic compounds known as benzylisoquinolines. These are organic compounds containing an isoquinoline to which a benzyl group is attached. Based on a literature review very few articles have been published on Bargustanine.

Structure

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


  Mrv0541 05061305162D          

 38 42  0  0  0  0            999 V2000
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    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
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    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
    6.4302   -3.7125    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
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    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
    4.2868   -2.4750    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
    5.0013   -3.7125    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
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    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
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    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
    6.4302   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    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
    2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 16  7  1  0  0  0  0
 16 12  2  0  0  0  0
 17  8  1  0  0  0  0
 17 13  2  0  0  0  0
 18  5  1  0  0  0  0
 18 11  2  0  0  0  0
 19 14  2  0  0  0  0
 19 15  1  0  0  0  0
 19 16  1  0  0  0  0
 20  6  1  0  0  0  0
 21 11  1  0  0  0  0
 21 20  2  0  0  0  0
 22 12  1  0  0  0  0
 23 14  1  0  0  0  0
 23 22  2  0  0  0  0
 24 13  1  0  0  0  0
 25 17  1  0  0  0  0
 26 25  1  0  0  0  0
 27 18  1  0  0  0  0
 27 26  1  0  0  0  0
 28 24  2  0  0  0  0
 29 25  2  0  0  0  0
 29 28  1  0  0  0  0
 30  1  1  0  0  0  0
 30  9  1  0  0  0  0
 30 15  1  0  0  0  0
 31  2  1  0  0  0  0
 31 10  1  0  0  0  0
 31 26  1  0  0  0  0
 32 20  1  0  0  0  0
 33 21  1  0  0  0  0
 34 27  1  0  0  0  0
 35 28  1  0  0  0  0
 36  3  1  0  0  0  0
 36 22  1  0  0  0  0
 37  4  1  0  0  0  0
 37 24  1  0  0  0  0
 38 23  1  0  0  0  0
 38 29  1  0  0  0  0
M  END

HMDB0030505
     RDKit          3D
Bargustanine
 72 76  0  0  0  0  0  0  0  0999 V2000
    1.2010    3.4611   -3.3813 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8860    2.2137   -2.8512 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6369    1.5846   -1.8542 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7426    2.2707   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5050    1.6616   -0.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1679    0.4263    0.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0613   -0.2446   -0.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3035    0.3499   -1.3462 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1803   -0.2508   -1.8692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3628   -1.4390   -1.5550 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1059   -2.6326   -2.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1417   -2.4660   -3.0339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4434   -3.8491   -1.8211 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0716   -4.9850   -2.4374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5134   -6.2506   -2.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4900   -3.9312   -0.9037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9498   -2.7854   -0.3357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3862   -1.5160   -0.6592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0292   -0.4299    0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7520    0.9695   -0.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8457    1.2571   -1.5868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8078    1.8076    0.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5259    2.4932    1.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4555    3.2726    2.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7140    3.3871    1.7221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7046    4.1577    2.3173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0345    2.7204    0.5679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3061    2.8191    0.0226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0803    1.9387   -0.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9466   -0.7753    1.4697 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5942   -1.1533    1.8200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8608   -1.8551    1.7767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0466   -2.8308    0.6453 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9896   -0.2280    1.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3505    0.3047    1.0666 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1055   -0.2329    2.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3356    1.7475    1.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6977    2.4382    0.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3696    4.1570   -2.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2009    3.4341   -3.9025 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4168    3.9185   -3.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0334    3.2402   -1.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7919   -1.2380    0.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5364   -3.2739   -3.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3855   -6.4464   -1.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0817   -7.0640   -2.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6182   -6.1368   -2.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9094   -4.9076   -0.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1522   -0.5782   -0.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8037    1.3412    0.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0433    2.1958   -1.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5015    2.3849    1.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1906    3.7840    3.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6288    4.2456    1.9449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5524    2.3334   -0.8251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3089    1.4057   -0.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1947   -1.9523    1.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5893   -1.4948    2.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0900   -0.2944    1.7587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4474   -2.3958    2.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8294   -1.4194    2.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1150   -3.8652    1.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9913   -2.6271    0.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5974    0.0771    2.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0395   -1.3086    1.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1864   -0.3217    1.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9295    0.4528    3.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6542   -1.2026    2.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3963    2.0670    1.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7882    2.0058    2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3834    2.6342   -0.7870 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2965    3.4240    0.4423 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  2  0
 16 17  1  0
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 18 19  1  0
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 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
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 19 30  1  0
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 30 32  1  0
 32 33  1  0
  6 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
  8  3  1  0
 18 10  1  0
 29 22  1  0
 38  5  1  0
 33 17  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  4 42  1  0
  7 43  1  0
 12 44  1  0
 15 45  1  0
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 32 60  1  0
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 33 63  1  0
 34 64  1  0
 34 65  1  0
 36 66  1  0
 36 67  1  0
 36 68  1  0
 37 69  1  0
 37 70  1  0
 38 71  1  0
 38 72  1  0
M  END


  Mrv0541 05061305162D          

 38 42  0  0  0  0            999 V2000
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    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
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    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
    6.4302   -3.7125    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
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    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
    4.2868   -2.4750    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
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    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
    6.4302   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    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
    2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 16  7  1  0  0  0  0
 16 12  2  0  0  0  0
 17  8  1  0  0  0  0
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 18  5  1  0  0  0  0
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 25 17  1  0  0  0  0
 26 25  1  0  0  0  0
 27 18  1  0  0  0  0
 27 26  1  0  0  0  0
 28 24  2  0  0  0  0
 29 25  2  0  0  0  0
 29 28  1  0  0  0  0
 30  1  1  0  0  0  0
 30  9  1  0  0  0  0
 30 15  1  0  0  0  0
 31  2  1  0  0  0  0
 31 10  1  0  0  0  0
 31 26  1  0  0  0  0
 32 20  1  0  0  0  0
 33 21  1  0  0  0  0
 34 27  1  0  0  0  0
 35 28  1  0  0  0  0
 36  3  1  0  0  0  0
 36 22  1  0  0  0  0
 37  4  1  0  0  0  0
 37 24  1  0  0  0  0
 38 23  1  0  0  0  0
 38 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030505

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(OC2=C3C(C(O)C4=CC(O)=C(O)C=C4)N(C)CCC3=CC(OC)=C2O)C=C2CN(C)CCC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C29H34N2O7/c1-30-9-7-16-12-22(36-3)23(14-19(16)15-30)38-29-25-17(13-24(37-4)28(29)35)8-10-31(2)26(25)27(34)18-5-6-20(32)21(33)11-18/h5-6,11-14,26-27,32-35H,7-10,15H2,1-4H3

> <INCHI_KEY>
AYINLWLMPMZNKE-UHFFFAOYSA-N

> <FORMULA>
C29H34N2O7

> <MOLECULAR_WEIGHT>
522.5895

> <EXACT_MASS>
522.236601452

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
55.40279309538265

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[hydroxy({7-hydroxy-6-methoxy-8-[(6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)oxy]-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl})methyl]benzene-1,2-diol

> <ALOGPS_LOGP>
2.70

> <JCHEM_LOGP>
2.2109764137396732

> <ALOGPS_LOGS>
-3.48

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
10.01299219778703

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.3129149502926865

> <JCHEM_PKA_STRONGEST_BASIC>
9.322064967586378

> <JCHEM_POLAR_SURFACE_AREA>
115.09000000000002

> <JCHEM_REFRACTIVITY>
145.1178

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.73e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[hydroxy({7-hydroxy-6-methoxy-8-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl})methyl]benzene-1,2-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030505
     RDKit          3D
Bargustanine
 72 76  0  0  0  0  0  0  0  0999 V2000
    1.2010    3.4611   -3.3813 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8860    2.2137   -2.8512 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6369    1.5846   -1.8542 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7426    2.2707   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5050    1.6616   -0.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1679    0.4263    0.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0613   -0.2446   -0.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3035    0.3499   -1.3462 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1803   -0.2508   -1.8692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3628   -1.4390   -1.5550 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1059   -2.6326   -2.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1417   -2.4660   -3.0339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4434   -3.8491   -1.8211 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0716   -4.9850   -2.4374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5134   -6.2506   -2.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4900   -3.9312   -0.9037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9498   -2.7854   -0.3357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3862   -1.5160   -0.6592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0292   -0.4299    0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7520    0.9695   -0.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8457    1.2571   -1.5868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8078    1.8076    0.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5259    2.4932    1.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4555    3.2726    2.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7140    3.3871    1.7221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7046    4.1577    2.3173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0345    2.7204    0.5679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3061    2.8191    0.0226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0803    1.9387   -0.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9466   -0.7753    1.4697 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5942   -1.1533    1.8200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8608   -1.8551    1.7767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0466   -2.8308    0.6453 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9896   -0.2280    1.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3505    0.3047    1.0666 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1055   -0.2329    2.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3356    1.7475    1.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6977    2.4382    0.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3696    4.1570   -2.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2009    3.4341   -3.9025 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4168    3.9185   -3.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0334    3.2402   -1.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7919   -1.2380    0.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5364   -3.2739   -3.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3855   -6.4464   -1.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0817   -7.0640   -2.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6182   -6.1368   -2.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9094   -4.9076   -0.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1522   -0.5782   -0.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8037    1.3412    0.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0433    2.1958   -1.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5015    2.3849    1.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1906    3.7840    3.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6288    4.2456    1.9449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5524    2.3334   -0.8251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3089    1.4057   -0.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1947   -1.9523    1.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5893   -1.4948    2.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0900   -0.2944    1.7587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4474   -2.3958    2.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8294   -1.4194    2.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1150   -3.8652    1.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9913   -2.6271    0.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5974    0.0771    2.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0395   -1.3086    1.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1864   -0.3217    1.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9295    0.4528    3.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6542   -1.2026    2.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3963    2.0670    1.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7882    2.0058    2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3834    2.6342   -0.7870 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2965    3.4240    0.4423 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  2  0
 19 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
  6 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
  8  3  1  0
 18 10  1  0
 29 22  1  0
 38  5  1  0
 33 17  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  4 42  1  0
  7 43  1  0
 12 44  1  0
 15 45  1  0
 15 46  1  0
 15 47  1  0
 16 48  1  0
 19 49  1  0
 20 50  1  0
 21 51  1  0
 23 52  1  0
 24 53  1  0
 26 54  1  0
 28 55  1  0
 29 56  1  0
 31 57  1  0
 31 58  1  0
 31 59  1  0
 32 60  1  0
 32 61  1  0
 33 62  1  0
 33 63  1  0
 34 64  1  0
 34 65  1  0
 36 66  1  0
 36 67  1  0
 36 68  1  0
 37 69  1  0
 37 70  1  0
 38 71  1  0
 38 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      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0      12.003  -5.390   0.000  0.00  0.00           N+0
HETATM   31  N   UNK     0       1.334  -2.310   0.000  0.00  0.00           N+0
HETATM   32  O   UNK     0      -2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
CONECT    1   30                                                            
CONECT    2   31                                                            
CONECT    3   36                                                            
CONECT    4   37                                                            
CONECT    5    6   18                                                       
CONECT    6    5   20                                                       
CONECT    7    9   16                                                       
CONECT    8   10   17                                                       
CONECT    9    7   30                                                       
CONECT   10    8   31                                                       
CONECT   11   18   21                                                       
CONECT   12   16   22                                                       
CONECT   13   17   24                                                       
CONECT   14   19   23                                                       
CONECT   15   19   30                                                       
CONECT   16    7   12   19                                                  
CONECT   17    8   13   25                                                  
CONECT   18    5   11   27                                                  
CONECT   19   14   15   16                                                  
CONECT   20    6   21   32                                                  
CONECT   21   11   20   33                                                  
CONECT   22   12   23   36                                                  
CONECT   23   14   22   38                                                  
CONECT   24   13   28   37                                                  
CONECT   25   17   26   29                                                  
CONECT   26   25   27   31                                                  
CONECT   27   18   26   34                                                  
CONECT   28   24   29   35                                                  
CONECT   29   25   28   38                                                  
CONECT   30    1    9   15                                                  
CONECT   31    2   10   26                                                  
CONECT   32   20                                                            
CONECT   33   21                                                            
CONECT   34   27                                                            
CONECT   35   28                                                            
CONECT   36    3   22                                                       
CONECT   37    4   24                                                       
CONECT   38   23   29                                                       
MASTER        0    0    0    0    0    0    0    0   38    0   84    0
END

COMPND    HMDB0030505
HETATM    1  C1  UNL     1       1.201   3.461  -3.381  1.00  0.00           C  
HETATM    2  O1  UNL     1       0.886   2.214  -2.851  1.00  0.00           O  
HETATM    3  C2  UNL     1       1.637   1.585  -1.854  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.743   2.271  -1.399  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.505   1.662  -0.405  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.168   0.426   0.100  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.061  -0.245  -0.365  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.303   0.350  -1.346  1.00  0.00           C  
HETATM    9  O2  UNL     1       0.180  -0.251  -1.869  1.00  0.00           O  
HETATM   10  C8  UNL     1      -0.363  -1.439  -1.555  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.106  -2.633  -2.138  1.00  0.00           C  
HETATM   12  O3  UNL     1       1.142  -2.466  -3.034  1.00  0.00           O  
HETATM   13  C10 UNL     1      -0.443  -3.849  -1.821  1.00  0.00           C  
HETATM   14  O4  UNL     1       0.072  -4.985  -2.437  1.00  0.00           O  
HETATM   15  C11 UNL     1      -0.513  -6.251  -2.096  1.00  0.00           C  
HETATM   16  C12 UNL     1      -1.490  -3.931  -0.904  1.00  0.00           C  
HETATM   17  C13 UNL     1      -1.950  -2.785  -0.336  1.00  0.00           C  
HETATM   18  C14 UNL     1      -1.386  -1.516  -0.659  1.00  0.00           C  
HETATM   19  C15 UNL     1      -2.029  -0.430   0.036  1.00  0.00           C  
HETATM   20  C16 UNL     1      -1.752   0.970  -0.225  1.00  0.00           C  
HETATM   21  O5  UNL     1      -1.846   1.257  -1.587  1.00  0.00           O  
HETATM   22  C17 UNL     1      -2.808   1.808   0.435  1.00  0.00           C  
HETATM   23  C18 UNL     1      -2.526   2.493   1.596  1.00  0.00           C  
HETATM   24  C19 UNL     1      -3.455   3.273   2.237  1.00  0.00           C  
HETATM   25  C20 UNL     1      -4.714   3.387   1.722  1.00  0.00           C  
HETATM   26  O6  UNL     1      -5.705   4.158   2.317  1.00  0.00           O  
HETATM   27  C21 UNL     1      -5.034   2.720   0.568  1.00  0.00           C  
HETATM   28  O7  UNL     1      -6.306   2.819   0.023  1.00  0.00           O  
HETATM   29  C22 UNL     1      -4.080   1.939  -0.063  1.00  0.00           C  
HETATM   30  N1  UNL     1      -1.947  -0.775   1.470  1.00  0.00           N  
HETATM   31  C23 UNL     1      -0.594  -1.153   1.820  1.00  0.00           C  
HETATM   32  C24 UNL     1      -2.861  -1.855   1.777  1.00  0.00           C  
HETATM   33  C25 UNL     1      -3.047  -2.831   0.645  1.00  0.00           C  
HETATM   34  C26 UNL     1       3.990  -0.228   1.170  1.00  0.00           C  
HETATM   35  N2  UNL     1       5.350   0.305   1.067  1.00  0.00           N  
HETATM   36  C27 UNL     1       6.106  -0.233   2.186  1.00  0.00           C  
HETATM   37  C28 UNL     1       5.336   1.748   1.220  1.00  0.00           C  
HETATM   38  C29 UNL     1       4.698   2.438   0.063  1.00  0.00           C  
HETATM   39  H1  UNL     1       1.370   4.157  -2.508  1.00  0.00           H  
HETATM   40  H2  UNL     1       2.201   3.434  -3.903  1.00  0.00           H  
HETATM   41  H3  UNL     1       0.417   3.919  -3.979  1.00  0.00           H  
HETATM   42  H4  UNL     1       3.033   3.240  -1.775  1.00  0.00           H  
HETATM   43  H5  UNL     1       1.792  -1.238   0.042  1.00  0.00           H  
HETATM   44  H6  UNL     1       1.536  -3.274  -3.497  1.00  0.00           H  
HETATM   45  H7  UNL     1      -0.386  -6.446  -1.014  1.00  0.00           H  
HETATM   46  H8  UNL     1      -0.082  -7.064  -2.684  1.00  0.00           H  
HETATM   47  H9  UNL     1      -1.618  -6.137  -2.269  1.00  0.00           H  
HETATM   48  H10 UNL     1      -1.909  -4.908  -0.668  1.00  0.00           H  
HETATM   49  H11 UNL     1      -3.152  -0.578  -0.172  1.00  0.00           H  
HETATM   50  H12 UNL     1      -0.804   1.341   0.211  1.00  0.00           H  
HETATM   51  H13 UNL     1      -2.043   2.196  -1.768  1.00  0.00           H  
HETATM   52  H14 UNL     1      -1.501   2.385   1.994  1.00  0.00           H  
HETATM   53  H15 UNL     1      -3.191   3.784   3.133  1.00  0.00           H  
HETATM   54  H16 UNL     1      -6.629   4.246   1.945  1.00  0.00           H  
HETATM   55  H17 UNL     1      -6.552   2.333  -0.825  1.00  0.00           H  
HETATM   56  H18 UNL     1      -4.309   1.406  -0.971  1.00  0.00           H  
HETATM   57  H19 UNL     1      -0.195  -1.952   1.177  1.00  0.00           H  
HETATM   58  H20 UNL     1      -0.589  -1.495   2.868  1.00  0.00           H  
HETATM   59  H21 UNL     1       0.090  -0.294   1.759  1.00  0.00           H  
HETATM   60  H22 UNL     1      -2.447  -2.396   2.653  1.00  0.00           H  
HETATM   61  H23 UNL     1      -3.829  -1.419   2.091  1.00  0.00           H  
HETATM   62  H24 UNL     1      -3.115  -3.865   1.038  1.00  0.00           H  
HETATM   63  H25 UNL     1      -3.991  -2.627   0.102  1.00  0.00           H  
HETATM   64  H26 UNL     1       3.597   0.077   2.156  1.00  0.00           H  
HETATM   65  H27 UNL     1       4.039  -1.309   1.010  1.00  0.00           H  
HETATM   66  H28 UNL     1       7.186  -0.322   1.950  1.00  0.00           H  
HETATM   67  H29 UNL     1       5.929   0.453   3.064  1.00  0.00           H  
HETATM   68  H30 UNL     1       5.654  -1.203   2.486  1.00  0.00           H  
HETATM   69  H31 UNL     1       6.396   2.067   1.284  1.00  0.00           H  
HETATM   70  H32 UNL     1       4.788   2.006   2.148  1.00  0.00           H  
HETATM   71  H33 UNL     1       5.383   2.634  -0.787  1.00  0.00           H  
HETATM   72  H34 UNL     1       4.296   3.424   0.442  1.00  0.00           H  
CONECT    1    2   39   40   41
CONECT    2    3
CONECT    3    4    4    8
CONECT    4    5   42
CONECT    5    6    6   38
CONECT    6    7   34
CONECT    7    8    8   43
CONECT    8    9
CONECT    9   10
CONECT   10   11   11   18
CONECT   11   12   13
CONECT   12   44
CONECT   13   14   16   16
CONECT   14   15
CONECT   15   45   46   47
CONECT   16   17   48
CONECT   17   18   18   33
CONECT   18   19
CONECT   19   20   30   49
CONECT   20   21   22   50
CONECT   21   51
CONECT   22   23   23   29
CONECT   23   24   52
CONECT   24   25   25   53
CONECT   25   26   27
CONECT   26   54
CONECT   27   28   29   29
CONECT   28   55
CONECT   29   56
CONECT   30   31   32
CONECT   31   57   58   59
CONECT   32   33   60   61
CONECT   33   62   63
CONECT   34   35   64   65
CONECT   35   36   37
CONECT   36   66   67   68
CONECT   37   38   69   70
CONECT   38   71   72
END

HMDB0030505
     RDKit          3D
Bargustanine
 72 76  0  0  0  0  0  0  0  0999 V2000
    1.2010    3.4611   -3.3813 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8860    2.2137   -2.8512 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6369    1.5846   -1.8542 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7426    2.2707   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5050    1.6616   -0.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1679    0.4263    0.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0613   -0.2446   -0.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3035    0.3499   -1.3462 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1803   -0.2508   -1.8692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3628   -1.4390   -1.5550 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1059   -2.6326   -2.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1417   -2.4660   -3.0339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4434   -3.8491   -1.8211 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0716   -4.9850   -2.4374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5134   -6.2506   -2.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4900   -3.9312   -0.9037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9498   -2.7854   -0.3357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3862   -1.5160   -0.6592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0292   -0.4299    0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7520    0.9695   -0.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8457    1.2571   -1.5868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8078    1.8076    0.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5259    2.4932    1.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4555    3.2726    2.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7140    3.3871    1.7221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7046    4.1577    2.3173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0345    2.7204    0.5679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3061    2.8191    0.0226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0803    1.9387   -0.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9466   -0.7753    1.4697 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5942   -1.1533    1.8200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8608   -1.8551    1.7767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0466   -2.8308    0.6453 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9896   -0.2280    1.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3505    0.3047    1.0666 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1055   -0.2329    2.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3356    1.7475    1.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6977    2.4382    0.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3696    4.1570   -2.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2009    3.4341   -3.9025 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4168    3.9185   -3.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0334    3.2402   -1.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7919   -1.2380    0.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5364   -3.2739   -3.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3855   -6.4464   -1.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0817   -7.0640   -2.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6182   -6.1368   -2.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9094   -4.9076   -0.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1522   -0.5782   -0.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8037    1.3412    0.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0433    2.1958   -1.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5015    2.3849    1.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1906    3.7840    3.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6288    4.2456    1.9449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5524    2.3334   -0.8251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3089    1.4057   -0.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1947   -1.9523    1.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5893   -1.4948    2.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0900   -0.2944    1.7587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4474   -2.3958    2.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8294   -1.4194    2.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1150   -3.8652    1.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9913   -2.6271    0.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5974    0.0771    2.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0395   -1.3086    1.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1864   -0.3217    1.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9295    0.4528    3.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6542   -1.2026    2.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3963    2.0670    1.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7882    2.0058    2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3834    2.6342   -0.7870 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2965    3.4240    0.4423 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  2  0
 19 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
  6 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
  8  3  1  0
 18 10  1  0
 29 22  1  0
 38  5  1  0
 33 17  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  4 42  1  0
  7 43  1  0
 12 44  1  0
 15 45  1  0
 15 46  1  0
 15 47  1  0
 16 48  1  0
 19 49  1  0
 20 50  1  0
 21 51  1  0
 23 52  1  0
 24 53  1  0
 26 54  1  0
 28 55  1  0
 29 56  1  0
 31 57  1  0
 31 58  1  0
 31 59  1  0
 32 60  1  0
 32 61  1  0
 33 62  1  0
 33 63  1  0
 34 64  1  0
 34 65  1  0
 36 66  1  0
 36 67  1  0
 36 68  1  0
 37 69  1  0
 37 70  1  0
 38 71  1  0
 38 72  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₉H₃₄N₂O₇

Average Molecular Weight

522.5895

Monoisotopic Molecular Weight

522.236601452

IUPAC Name

4-[hydroxy({7-hydroxy-6-methoxy-8-[(6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)oxy]-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl})methyl]benzene-1,2-diol

Traditional Name

4-[hydroxy({7-hydroxy-6-methoxy-8-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl})methyl]benzene-1,2-diol

CAS Registry Number

169626-12-4

SMILES

COC1=C(OC2=C3C(C(O)C4=CC(O)=C(O)C=C4)N(C)CCC3=CC(OC)=C2O)C=C2CN(C)CCC2=C1

InChI Identifier

InChI=1S/C29H34N2O7/c1-30-9-7-16-12-22(36-3)23(14-19(16)15-30)38-29-25-17(13-24(37-4)28(29)35)8-10-31(2)26(25)27(34)18-5-6-20(32)21(33)11-18/h5-6,11-14,26-27,32-35H,7-10,15H2,1-4H3

InChI Key

AYINLWLMPMZNKE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzylisoquinolines. These are organic compounds containing an isoquinoline to which a benzyl group is attached.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Isoquinolines and derivatives

Sub Class

Benzylisoquinolines

Direct Parent

Benzylisoquinolines

Alternative Parents

Substituents

Benzylisoquinoline
Diaryl ether
Tetrahydroisoquinoline
Anisole
Catechol
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Aralkylamine
Phenol
Monocyclic benzene moiety
Benzenoid
1,2-aminoalcohol
Tertiary aliphatic amine
Secondary alcohol
Tertiary amine
Ether
Azacycle
Organonitrogen compound
Aromatic alcohol
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
Alcohol
Organic nitrogen compound
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0030505)
Cell membrane (HMDB: HMDB0030505)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030505)

Source

Endogenous

Endogenous (HMDB: HMDB0030505)

Plant

Plant (HMDB: HMDB0030505)

Exogenous

Food

Food (HMDB: HMDB0030505)

Tea

Exogenous (HMDB: HMDB0030505)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	193 - 194 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	265.7 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	0.17 g/L	ALOGPS
logP	2.7	ALOGPS
logP	2.21	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	6.31	ChemAxon
pKa (Strongest Basic)	9.32	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	115.09 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	145.12 m³·mol⁻¹	ChemAxon
Polarizability	55.4 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	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	219.962	31661259
DarkChem	[M-H]-	218.789	31661259
DeepCCS	[M+H]+	223.688	30932474
DeepCCS	[M-H]-	221.293	30932474
DeepCCS	[M-2H]-	254.177	30932474
DeepCCS	[M+Na]+	229.601	30932474
AllCCS	[M+H]+	225.2	32859911
AllCCS	[M+H-H2O]+	223.4	32859911
AllCCS	[M+NH4]+	226.9	32859911
AllCCS	[M+Na]+	227.3	32859911
AllCCS	[M-H]-	224.9	32859911
AllCCS	[M+Na-2H]-	226.1	32859911
AllCCS	[M+HCOO]-	227.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Bargustanine	COC1=C(OC2=C3C(C(O)C4=CC(O)=C(O)C=C4)N(C)CCC3=CC(OC)=C2O)C=C2CN(C)CCC2=C1	4742.9	Standard polar	33892256
Bargustanine	COC1=C(OC2=C3C(C(O)C4=CC(O)=C(O)C=C4)N(C)CCC3=CC(OC)=C2O)C=C2CN(C)CCC2=C1	4041.8	Standard non polar	33892256
Bargustanine	COC1=C(OC2=C3C(C(O)C4=CC(O)=C(O)C=C4)N(C)CCC3=CC(OC)=C2O)C=C2CN(C)CCC2=C1	4538.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Bargustanine,1TMS,isomer #1	COC1=CC2=C(C=C1OC1=C(O)C(OC)=CC3=C1C(C(O[Si](C)(C)C)C1=CC=C(O)C(O)=C1)N(C)CC3)CN(C)CC2	4112.6	Semi standard non polar	33892256
Bargustanine,1TMS,isomer #2	COC1=CC2=C(C=C1OC1=C(O)C(OC)=CC3=C1C(C(O)C1=CC=C(O)C(O[Si](C)(C)C)=C1)N(C)CC3)CN(C)CC2	4085.3	Semi standard non polar	33892256
Bargustanine,1TMS,isomer #3	COC1=CC2=C(C=C1OC1=C(O)C(OC)=CC3=C1C(C(O)C1=CC=C(O[Si](C)(C)C)C(O)=C1)N(C)CC3)CN(C)CC2	4099.3	Semi standard non polar	33892256
Bargustanine,1TMS,isomer #4	COC1=CC2=C(C=C1OC1=C(O[Si](C)(C)C)C(OC)=CC3=C1C(C(O)C1=CC=C(O)C(O)=C1)N(C)CC3)CN(C)CC2	4160.4	Semi standard non polar	33892256
Bargustanine,2TMS,isomer #1	COC1=CC2=C(C=C1OC1=C(O[Si](C)(C)C)C(OC)=CC3=C1C(C(O[Si](C)(C)C)C1=CC=C(O)C(O)=C1)N(C)CC3)CN(C)CC2	4070.8	Semi standard non polar	33892256
Bargustanine,2TMS,isomer #2	COC1=CC2=C(C=C1OC1=C(O)C(OC)=CC3=C1C(C(O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C(O)=C1)N(C)CC3)CN(C)CC2	3998.0	Semi standard non polar	33892256
Bargustanine,2TMS,isomer #3	COC1=CC2=C(C=C1OC1=C(O)C(OC)=CC3=C1C(C(O[Si](C)(C)C)C1=CC=C(O)C(O[Si](C)(C)C)=C1)N(C)CC3)CN(C)CC2	3981.3	Semi standard non polar	33892256
Bargustanine,2TMS,isomer #4	COC1=CC2=C(C=C1OC1=C(O[Si](C)(C)C)C(OC)=CC3=C1C(C(O)C1=CC=C(O)C(O[Si](C)(C)C)=C1)N(C)CC3)CN(C)CC2	4037.6	Semi standard non polar	33892256
Bargustanine,2TMS,isomer #5	COC1=CC2=C(C=C1OC1=C(O)C(OC)=CC3=C1C(C(O)C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)N(C)CC3)CN(C)CC2	4046.8	Semi standard non polar	33892256
Bargustanine,2TMS,isomer #6	COC1=CC2=C(C=C1OC1=C(O[Si](C)(C)C)C(OC)=CC3=C1C(C(O)C1=CC=C(O[Si](C)(C)C)C(O)=C1)N(C)CC3)CN(C)CC2	4054.3	Semi standard non polar	33892256
Bargustanine,3TMS,isomer #1	COC1=CC2=C(C=C1OC1=C(O[Si](C)(C)C)C(OC)=CC3=C1C(C(O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C(O)=C1)N(C)CC3)CN(C)CC2	3986.3	Semi standard non polar	33892256
Bargustanine,3TMS,isomer #2	COC1=CC2=C(C=C1OC1=C(O[Si](C)(C)C)C(OC)=CC3=C1C(C(O[Si](C)(C)C)C1=CC=C(O)C(O[Si](C)(C)C)=C1)N(C)CC3)CN(C)CC2	3974.4	Semi standard non polar	33892256
Bargustanine,3TMS,isomer #3	COC1=CC2=C(C=C1OC1=C(O)C(OC)=CC3=C1C(C(O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)N(C)CC3)CN(C)CC2	3981.0	Semi standard non polar	33892256
Bargustanine,3TMS,isomer #4	COC1=CC2=C(C=C1OC1=C(O[Si](C)(C)C)C(OC)=CC3=C1C(C(O)C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)N(C)CC3)CN(C)CC2	4045.9	Semi standard non polar	33892256
Bargustanine,4TMS,isomer #1	COC1=CC2=C(C=C1OC1=C(O[Si](C)(C)C)C(OC)=CC3=C1C(C(O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)N(C)CC3)CN(C)CC2	4003.0	Semi standard non polar	33892256
Bargustanine,1TBDMS,isomer #1	COC1=CC2=C(C=C1OC1=C(O)C(OC)=CC3=C1C(C(O[Si](C)(C)C(C)(C)C)C1=CC=C(O)C(O)=C1)N(C)CC3)CN(C)CC2	4364.8	Semi standard non polar	33892256
Bargustanine,1TBDMS,isomer #2	COC1=CC2=C(C=C1OC1=C(O)C(OC)=CC3=C1C(C(O)C1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)N(C)CC3)CN(C)CC2	4320.0	Semi standard non polar	33892256
Bargustanine,1TBDMS,isomer #3	COC1=CC2=C(C=C1OC1=C(O)C(OC)=CC3=C1C(C(O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)N(C)CC3)CN(C)CC2	4338.3	Semi standard non polar	33892256
Bargustanine,1TBDMS,isomer #4	COC1=CC2=C(C=C1OC1=C(O[Si](C)(C)C(C)(C)C)C(OC)=CC3=C1C(C(O)C1=CC=C(O)C(O)=C1)N(C)CC3)CN(C)CC2	4413.5	Semi standard non polar	33892256
Bargustanine,2TBDMS,isomer #1	COC1=CC2=C(C=C1OC1=C(O[Si](C)(C)C(C)(C)C)C(OC)=CC3=C1C(C(O[Si](C)(C)C(C)(C)C)C1=CC=C(O)C(O)=C1)N(C)CC3)CN(C)CC2	4507.1	Semi standard non polar	33892256
Bargustanine,2TBDMS,isomer #2	COC1=CC2=C(C=C1OC1=C(O)C(OC)=CC3=C1C(C(O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)N(C)CC3)CN(C)CC2	4425.4	Semi standard non polar	33892256
Bargustanine,2TBDMS,isomer #3	COC1=CC2=C(C=C1OC1=C(O)C(OC)=CC3=C1C(C(O[Si](C)(C)C(C)(C)C)C1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)N(C)CC3)CN(C)CC2	4407.0	Semi standard non polar	33892256
Bargustanine,2TBDMS,isomer #4	COC1=CC2=C(C=C1OC1=C(O[Si](C)(C)C(C)(C)C)C(OC)=CC3=C1C(C(O)C1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)N(C)CC3)CN(C)CC2	4455.8	Semi standard non polar	33892256
Bargustanine,2TBDMS,isomer #5	COC1=CC2=C(C=C1OC1=C(O)C(OC)=CC3=C1C(C(O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)N(C)CC3)CN(C)CC2	4476.1	Semi standard non polar	33892256
Bargustanine,2TBDMS,isomer #6	COC1=CC2=C(C=C1OC1=C(O[Si](C)(C)C(C)(C)C)C(OC)=CC3=C1C(C(O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)N(C)CC3)CN(C)CC2	4484.3	Semi standard non polar	33892256
Bargustanine,3TBDMS,isomer #1	COC1=CC2=C(C=C1OC1=C(O[Si](C)(C)C(C)(C)C)C(OC)=CC3=C1C(C(O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)N(C)CC3)CN(C)CC2	4570.6	Semi standard non polar	33892256
Bargustanine,3TBDMS,isomer #2	COC1=CC2=C(C=C1OC1=C(O[Si](C)(C)C(C)(C)C)C(OC)=CC3=C1C(C(O[Si](C)(C)C(C)(C)C)C1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)N(C)CC3)CN(C)CC2	4554.1	Semi standard non polar	33892256
Bargustanine,3TBDMS,isomer #3	COC1=CC2=C(C=C1OC1=C(O)C(OC)=CC3=C1C(C(O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)N(C)CC3)CN(C)CC2	4573.9	Semi standard non polar	33892256
Bargustanine,3TBDMS,isomer #4	COC1=CC2=C(C=C1OC1=C(O[Si](C)(C)C(C)(C)C)C(OC)=CC3=C1C(C(O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)N(C)CC3)CN(C)CC2	4629.0	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 - Bargustanine GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-0139000000-5c2d07311f46a0d63928	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bargustanine GC-MS (2 TMS) - 70eV, Positive	splash10-0udi-3364829000-fef901c2539328d72676	2017-10-06	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 - Bargustanine 10V, Positive-QTOF	splash10-0ab9-0100290000-54c20196f9c81b92b9fd	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bargustanine 20V, Positive-QTOF	splash10-053i-0906230000-e654910f6d5502da5d71	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bargustanine 40V, Positive-QTOF	splash10-053i-2901000000-b46971e74d6b6bf5b610	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bargustanine 10V, Negative-QTOF	splash10-00di-0102090000-93b42573724aed330839	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bargustanine 20V, Negative-QTOF	splash10-0kou-0405290000-ddbc3bf404f83708daef	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bargustanine 40V, Negative-QTOF	splash10-056r-0932000000-4db961584f1fd2a550e4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bargustanine 10V, Positive-QTOF	splash10-00di-0002190000-1ce597ecd8ff4f897241	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bargustanine 20V, Positive-QTOF	splash10-006t-0208890000-7664f46d0274f837e878	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bargustanine 40V, Positive-QTOF	splash10-0a4i-4749310000-fcb8a3235f4701ccf150	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bargustanine 10V, Negative-QTOF	splash10-00di-0000090000-15bd0e23c4f830af4e2c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bargustanine 20V, Negative-QTOF	splash10-0fe0-0407910000-57ffcd2ead907984049b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bargustanine 40V, Negative-QTOF	splash10-014i-2304590000-44f75d784bc2ab7b21ee	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

FDB002376

KNApSAcK ID

C00027521

Chemspider ID

35013216

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73813822

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1820571

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 Bargustanine (HMDB0030505)

MOL for HMDB0030505 (Bargustanine)

3D MOL for HMDB0030505 (Bargustanine)

3D SDF for HMDB0030505 (Bargustanine)

3D-SDF for HMDB0030505 (Bargustanine)

PDB for HMDB0030505 (Bargustanine)

3D PDB for HMDB0030505 (Bargustanine)

SMILES for HMDB0030505 (Bargustanine)

INCHI for HMDB0030505 (Bargustanine)

Structure for HMDB0030505 (Bargustanine)

3D Structure for HMDB0030505 (Bargustanine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra