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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:08:16 UTC

Update Date

2022-03-07 02:53:42 UTC

HMDB ID

HMDB0033409

Secondary Accession Numbers

HMDB33409

Metabolite Identification

Common Name

26-Methyl nigranoate

Description

26-Methyl nigranoate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a small amount of articles have been published on 26-Methyl nigranoate.

Structure

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

  Mrv0541 02241208082D          

 35 38  0  0  0  0            999 V2000
    0.9452   -2.5368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9452   -3.3562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7633   -3.6820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0181    4.6651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5901    4.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3453    3.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5272    3.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2015    2.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9356    2.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3636    1.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1817    1.1452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2642    0.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6909   -0.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5901   -0.3272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2083    0.9005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9452    1.1452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1914    1.9633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6166    2.5380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4108    4.1727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6821    3.5183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8626    3.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3705    4.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1648   -1.3928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3453   -1.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6909   -0.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0446   -1.3103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5355   -0.6545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0446    0.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9452    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2642   -2.3732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5272   -2.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4447   -3.5198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2908   -3.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4530   -4.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4108   -3.1706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 33  1  0  0  0  0
  3 35  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 25  1  0  0  0  0
 13 28  1  0  0  0  0
 15 16  1  0  0  0  0
 15 28  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 21  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 30  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
M  END

HMDB0033409
     RDKit          3D
26-Methyl nigranoate
 83 86  0  0  0  0  0  0  0  0999 V2000
   -4.4036   -2.7560   -1.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8334   -1.6759   -0.7975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7976   -0.9191   -1.7223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5486   -1.0503    0.5389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8979   -2.0857    1.4162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4189   -2.0314    1.4925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7902   -1.1222    0.4740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2884   -1.1056    0.5198 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1593   -2.1190    1.5251 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4207   -1.4877   -0.7465 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8624   -1.0482   -0.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7720   -0.0582    0.7303 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7530    1.0487    0.6986 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5772    1.9955    1.8988 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1630    0.5872    0.8129 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7720   -0.2599   -0.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8635    0.3919   -1.5555 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9050    0.4802   -2.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8121    1.2018   -3.6614 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1653   -0.1337   -2.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4516   -0.8317   -1.0241 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2685    0.0582   -2.9158 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5325   -0.5270   -2.6249 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3145    0.2927    0.7009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0567    1.1117   -0.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3383    0.7940    1.9216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7856    1.1202    1.5950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4109    0.2281    0.6102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2054    0.7705   -0.6074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9020    0.2536    0.5929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5598    1.3774    1.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9204    1.6578    0.8201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6078    2.7565    1.5821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1397    3.3426    2.5644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8873    3.1200    1.1205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3872   -3.5221   -1.9900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6272   -3.2253   -0.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6216    0.1586   -1.6400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6678   -1.2369   -2.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8111   -1.1953   -1.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5933   -0.9343    0.9889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2582   -1.8837    2.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2708   -3.1086    1.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1687   -1.6822    2.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0613   -3.0932    1.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0678   -1.4963   -0.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1184   -3.1190    1.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2534   -2.2493    1.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2682   -2.0792    2.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4183   -2.6149   -0.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0752   -1.0988   -1.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3528   -2.0050   -0.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2317   -0.6042   -1.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9380   -0.5088    1.7682 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7222    1.6529   -0.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6070    2.4166    2.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3537    1.3779    2.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9502    2.8420    1.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8753    1.4753    0.9239 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3395    0.0442    1.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8544   -0.3663    0.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4647   -1.3106   -0.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9225    0.8704   -1.9214 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8359    0.9355   -4.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6288    0.8526   -4.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8738    2.2869   -3.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2873    0.2852   -2.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8428   -1.2751   -3.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4878   -1.0191   -1.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9924    1.4274   -1.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5537    0.6563   -1.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4732    2.0612   -0.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0610    1.6557    2.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3968   -0.0514    2.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8215    2.1704    1.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3676    1.0211    2.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1416    1.8448   -0.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0280    0.1506   -1.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9688    2.3094    1.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5815    1.1363    2.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7752    2.0778   -0.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5913    0.7986    0.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8614    3.7947    0.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 12 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 30  4  1  0
 28  7  1  0
 24  8  1  0
 30 28  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  5 42  1  0
  5 43  1  0
  6 44  1  0
  6 45  1  0
  7 46  1  0
  9 47  1  0
  9 48  1  0
  9 49  1  0
 10 50  1  0
 10 51  1  0
 11 52  1  0
 11 53  1  0
 12 54  1  0
 13 55  1  0
 14 56  1  0
 14 57  1  0
 14 58  1  0
 15 59  1  0
 15 60  1  0
 16 61  1  0
 16 62  1  0
 17 63  1  0
 19 64  1  0
 19 65  1  0
 19 66  1  0
 23 67  1  0
 23 68  1  0
 23 69  1  0
 25 70  1  0
 25 71  1  0
 25 72  1  0
 26 73  1  0
 26 74  1  0
 27 75  1  0
 27 76  1  0
 29 77  1  0
 29 78  1  0
 31 79  1  0
 31 80  1  0
 32 81  1  0
 32 82  1  0
 35 83  1  0
M  END

  Mrv0541 02241208082D          

 35 38  0  0  0  0            999 V2000
    0.9452   -2.5368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9452   -3.3562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7633   -3.6820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0181    4.6651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5901    4.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3453    3.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5272    3.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2015    2.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9356    2.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3636    1.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1817    1.1452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2642    0.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6909   -0.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5901   -0.3272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2083    0.9005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9452    1.1452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1914    1.9633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6166    2.5380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4108    4.1727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6821    3.5183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8626    3.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3705    4.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1648   -1.3928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3453   -1.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6909   -0.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0446   -1.3103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5355   -0.6545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0446    0.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9452    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2642   -2.3732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5272   -2.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4447   -3.5198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2908   -3.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4530   -4.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4108   -3.1706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 33  1  0  0  0  0
  3 35  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 25  1  0  0  0  0
 13 28  1  0  0  0  0
 15 16  1  0  0  0  0
 15 28  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 21  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 30  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033409

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)C(\C)=C/CCC(C)C1CCC2(C)C3CCC(C(C)=C)C4(CCC(O)=O)CC34CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C31H48O4/c1-20(2)23-11-12-25-29(6)15-13-24(21(3)9-8-10-22(4)27(34)35-7)28(29,5)17-18-31(25)19-30(23,31)16-14-26(32)33/h10,21,23-25H,1,8-9,11-19H2,2-7H3,(H,32,33)/b22-10-

> <INCHI_KEY>
IVXMRCQSVUIHRC-YVNNLAQVSA-N

> <FORMULA>
C31H48O4

> <MOLECULAR_WEIGHT>
484.7104

> <EXACT_MASS>
484.355260024

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
58.25423044986161

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{5-[(5Z)-7-methoxy-6-methyl-7-oxohept-5-en-2-yl]-4,8-dimethyl-12-(prop-1-en-2-yl)tetracyclo[7.5.0.0¹,¹³.0⁴,⁸]tetradecan-13-yl}propanoic acid

> <ALOGPS_LOGP>
6.74

> <JCHEM_LOGP>
7.289753306333331

> <ALOGPS_LOGS>
-6.61

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.87271764630284

> <JCHEM_PKA_STRONGEST_BASIC>
-6.836051427842682

> <JCHEM_POLAR_SURFACE_AREA>
63.60000000000001

> <JCHEM_REFRACTIVITY>
140.375

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.20e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{5-[(5Z)-7-methoxy-6-methyl-7-oxohept-5-en-2-yl]-4,8-dimethyl-12-(prop-1-en-2-yl)tetracyclo[7.5.0.0¹,¹³.0⁴,⁸]tetradecan-13-yl}propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033409
     RDKit          3D
26-Methyl nigranoate
 83 86  0  0  0  0  0  0  0  0999 V2000
   -4.4036   -2.7560   -1.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8334   -1.6759   -0.7975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7976   -0.9191   -1.7223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5486   -1.0503    0.5389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8979   -2.0857    1.4162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4189   -2.0314    1.4925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7902   -1.1222    0.4740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2884   -1.1056    0.5198 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1593   -2.1190    1.5251 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4207   -1.4877   -0.7465 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8624   -1.0482   -0.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7720   -0.0582    0.7303 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7530    1.0487    0.6986 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5772    1.9955    1.8988 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1630    0.5872    0.8129 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7720   -0.2599   -0.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8635    0.3919   -1.5555 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9050    0.4802   -2.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8121    1.2018   -3.6614 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1653   -0.1337   -2.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4516   -0.8317   -1.0241 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2685    0.0582   -2.9158 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5325   -0.5270   -2.6249 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3145    0.2927    0.7009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0567    1.1117   -0.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3383    0.7940    1.9216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7856    1.1202    1.5950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4109    0.2281    0.6102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2054    0.7705   -0.6074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9020    0.2536    0.5929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5598    1.3774    1.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9204    1.6578    0.8201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6078    2.7565    1.5821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1397    3.3426    2.5644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8873    3.1200    1.1205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3872   -3.5221   -1.9900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6272   -3.2253   -0.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6216    0.1586   -1.6400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6678   -1.2369   -2.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8111   -1.1953   -1.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5933   -0.9343    0.9889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2582   -1.8837    2.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2708   -3.1086    1.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1687   -1.6822    2.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0613   -3.0932    1.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0678   -1.4963   -0.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1184   -3.1190    1.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2534   -2.2493    1.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2682   -2.0792    2.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4183   -2.6149   -0.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0752   -1.0988   -1.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3528   -2.0050   -0.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2317   -0.6042   -1.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9380   -0.5088    1.7682 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7222    1.6529   -0.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6070    2.4166    2.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3537    1.3779    2.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9502    2.8420    1.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8753    1.4753    0.9239 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3395    0.0442    1.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8544   -0.3663    0.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4647   -1.3106   -0.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9225    0.8704   -1.9214 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8359    0.9355   -4.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6288    0.8526   -4.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8738    2.2869   -3.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2873    0.2852   -2.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8428   -1.2751   -3.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4878   -1.0191   -1.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9924    1.4274   -1.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5537    0.6563   -1.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4732    2.0612   -0.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0610    1.6557    2.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3968   -0.0514    2.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8215    2.1704    1.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3676    1.0211    2.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1416    1.8448   -0.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0280    0.1506   -1.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9688    2.3094    1.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5815    1.1363    2.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7752    2.0778   -0.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5913    0.7986    0.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8614    3.7947    0.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 12 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 30  4  1  0
 28  7  1  0
 24  8  1  0
 30 28  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  5 42  1  0
  5 43  1  0
  6 44  1  0
  6 45  1  0
  7 46  1  0
  9 47  1  0
  9 48  1  0
  9 49  1  0
 10 50  1  0
 10 51  1  0
 11 52  1  0
 11 53  1  0
 12 54  1  0
 13 55  1  0
 14 56  1  0
 14 57  1  0
 14 58  1  0
 15 59  1  0
 15 60  1  0
 16 61  1  0
 16 62  1  0
 17 63  1  0
 19 64  1  0
 19 65  1  0
 19 66  1  0
 23 67  1  0
 23 68  1  0
 23 69  1  0
 25 70  1  0
 25 71  1  0
 25 72  1  0
 26 73  1  0
 26 74  1  0
 27 75  1  0
 27 76  1  0
 29 77  1  0
 29 78  1  0
 31 79  1  0
 31 80  1  0
 32 81  1  0
 32 82  1  0
 35 83  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       1.764  -4.735   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.764  -6.265   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       3.291  -6.873   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -1.900   8.708   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.968   7.640   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.511   6.108   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.984   5.805   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.376   4.278   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.746   3.819   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.679   2.751   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.206   2.138   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.360   0.762   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.290  -0.306   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.968  -0.611   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.389   1.681   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.764   2.138   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.224   3.665   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.151   4.738   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -4.500   7.789   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       3.140   6.567   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.610   6.262   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.692   7.484   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.041  -2.600   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.511  -2.903   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.290  -1.833   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.083  -2.446   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.000  -1.222   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.083   0.154   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.764   0.000   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.360  -4.430   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.984  -5.038   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.830  -6.570   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.543  -7.178   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.846  -8.708   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.500  -5.918   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   33                                                  
CONECT    3    2   35                                                       
CONECT    4    5                                                            
CONECT    5    4    6   19                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10   18                                             
CONECT    9    8   10                                                       
CONECT   10    8    9   11   15                                             
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   25   28                                             
CONECT   14   13                                                            
CONECT   15   10   16   28                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18    8   17   21                                                  
CONECT   19    5                                                            
CONECT   20   21                                                            
CONECT   21   18   20   22                                                  
CONECT   22   21                                                            
CONECT   23   24                                                            
CONECT   24   23   25   30                                                  
CONECT   25   13   24   26                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   13   15   27   29                                             
CONECT   29   28                                                            
CONECT   30   24   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33    2   32   34                                                  
CONECT   34   33                                                            
CONECT   35    3                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   76    0
END

COMPND    HMDB0033409
HETATM    1  C1  UNL     1      -4.404  -2.756  -1.193  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.833  -1.676  -0.797  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.798  -0.919  -1.722  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.549  -1.050   0.539  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.898  -2.086   1.416  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.419  -2.031   1.492  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.790  -1.122   0.474  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.288  -1.106   0.520  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.159  -2.119   1.525  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.421  -1.488  -0.747  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.862  -1.048  -0.366  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.772  -0.058   0.730  1.00  0.00           C  
HETATM   13  C13 UNL     1       2.753   1.049   0.699  1.00  0.00           C  
HETATM   14  C14 UNL     1       2.577   1.995   1.899  1.00  0.00           C  
HETATM   15  C15 UNL     1       4.163   0.587   0.813  1.00  0.00           C  
HETATM   16  C16 UNL     1       4.772  -0.260  -0.243  1.00  0.00           C  
HETATM   17  C17 UNL     1       4.863   0.392  -1.555  1.00  0.00           C  
HETATM   18  C18 UNL     1       5.905   0.480  -2.331  1.00  0.00           C  
HETATM   19  C19 UNL     1       5.812   1.202  -3.661  1.00  0.00           C  
HETATM   20  C20 UNL     1       7.165  -0.134  -2.012  1.00  0.00           C  
HETATM   21  O1  UNL     1       7.452  -0.832  -1.024  1.00  0.00           O  
HETATM   22  O2  UNL     1       8.269   0.058  -2.916  1.00  0.00           O  
HETATM   23  C21 UNL     1       9.532  -0.527  -2.625  1.00  0.00           C  
HETATM   24  C22 UNL     1       0.314   0.293   0.701  1.00  0.00           C  
HETATM   25  C23 UNL     1       0.057   1.112  -0.521  1.00  0.00           C  
HETATM   26  C24 UNL     1      -0.338   0.794   1.922  1.00  0.00           C  
HETATM   27  C25 UNL     1      -1.786   1.120   1.595  1.00  0.00           C  
HETATM   28  C26 UNL     1      -2.411   0.228   0.610  1.00  0.00           C  
HETATM   29  C27 UNL     1      -3.205   0.770  -0.607  1.00  0.00           C  
HETATM   30  C28 UNL     1      -3.902   0.254   0.593  1.00  0.00           C  
HETATM   31  C29 UNL     1      -4.560   1.377   1.403  1.00  0.00           C  
HETATM   32  C30 UNL     1      -5.920   1.658   0.820  1.00  0.00           C  
HETATM   33  C31 UNL     1      -6.608   2.756   1.582  1.00  0.00           C  
HETATM   34  O3  UNL     1      -6.140   3.343   2.564  1.00  0.00           O  
HETATM   35  O4  UNL     1      -7.887   3.120   1.120  1.00  0.00           O  
HETATM   36  H1  UNL     1      -4.387  -3.522  -1.990  1.00  0.00           H  
HETATM   37  H2  UNL     1      -3.627  -3.225  -0.401  1.00  0.00           H  
HETATM   38  H3  UNL     1      -5.622   0.159  -1.640  1.00  0.00           H  
HETATM   39  H4  UNL     1      -5.668  -1.237  -2.767  1.00  0.00           H  
HETATM   40  H5  UNL     1      -6.811  -1.195  -1.380  1.00  0.00           H  
HETATM   41  H6  UNL     1      -5.593  -0.934   0.989  1.00  0.00           H  
HETATM   42  H7  UNL     1      -4.258  -1.884   2.512  1.00  0.00           H  
HETATM   43  H8  UNL     1      -4.271  -3.109   1.274  1.00  0.00           H  
HETATM   44  H9  UNL     1      -2.169  -1.682   2.552  1.00  0.00           H  
HETATM   45  H10 UNL     1      -2.061  -3.093   1.376  1.00  0.00           H  
HETATM   46  H11 UNL     1      -2.068  -1.496  -0.551  1.00  0.00           H  
HETATM   47  H12 UNL     1      -0.118  -3.119   1.034  1.00  0.00           H  
HETATM   48  H13 UNL     1       1.253  -2.249   1.642  1.00  0.00           H  
HETATM   49  H14 UNL     1      -0.268  -2.079   2.514  1.00  0.00           H  
HETATM   50  H15 UNL     1       0.418  -2.615  -0.855  1.00  0.00           H  
HETATM   51  H16 UNL     1       0.075  -1.099  -1.675  1.00  0.00           H  
HETATM   52  H17 UNL     1       2.353  -2.005  -0.065  1.00  0.00           H  
HETATM   53  H18 UNL     1       2.232  -0.604  -1.296  1.00  0.00           H  
HETATM   54  H19 UNL     1       1.938  -0.509   1.768  1.00  0.00           H  
HETATM   55  H20 UNL     1       2.722   1.653  -0.248  1.00  0.00           H  
HETATM   56  H21 UNL     1       3.607   2.417   2.096  1.00  0.00           H  
HETATM   57  H22 UNL     1       2.354   1.378   2.769  1.00  0.00           H  
HETATM   58  H23 UNL     1       1.950   2.842   1.681  1.00  0.00           H  
HETATM   59  H24 UNL     1       4.875   1.475   0.924  1.00  0.00           H  
HETATM   60  H25 UNL     1       4.340   0.044   1.800  1.00  0.00           H  
HETATM   61  H26 UNL     1       5.854  -0.366   0.137  1.00  0.00           H  
HETATM   62  H27 UNL     1       4.465  -1.311  -0.292  1.00  0.00           H  
HETATM   63  H28 UNL     1       3.923   0.870  -1.921  1.00  0.00           H  
HETATM   64  H29 UNL     1       4.836   0.936  -4.103  1.00  0.00           H  
HETATM   65  H30 UNL     1       6.629   0.853  -4.335  1.00  0.00           H  
HETATM   66  H31 UNL     1       5.874   2.287  -3.526  1.00  0.00           H  
HETATM   67  H32 UNL     1      10.287   0.285  -2.584  1.00  0.00           H  
HETATM   68  H33 UNL     1       9.843  -1.275  -3.403  1.00  0.00           H  
HETATM   69  H34 UNL     1       9.488  -1.019  -1.623  1.00  0.00           H  
HETATM   70  H35 UNL     1       0.992   1.427  -1.071  1.00  0.00           H  
HETATM   71  H36 UNL     1      -0.554   0.656  -1.303  1.00  0.00           H  
HETATM   72  H37 UNL     1      -0.473   2.061  -0.216  1.00  0.00           H  
HETATM   73  H38 UNL     1       0.061   1.656   2.433  1.00  0.00           H  
HETATM   74  H39 UNL     1      -0.397  -0.051   2.673  1.00  0.00           H  
HETATM   75  H40 UNL     1      -1.822   2.170   1.261  1.00  0.00           H  
HETATM   76  H41 UNL     1      -2.368   1.021   2.560  1.00  0.00           H  
HETATM   77  H42 UNL     1      -3.142   1.845  -0.827  1.00  0.00           H  
HETATM   78  H43 UNL     1      -3.028   0.151  -1.514  1.00  0.00           H  
HETATM   79  H44 UNL     1      -3.969   2.309   1.260  1.00  0.00           H  
HETATM   80  H45 UNL     1      -4.582   1.136   2.488  1.00  0.00           H  
HETATM   81  H46 UNL     1      -5.775   2.078  -0.225  1.00  0.00           H  
HETATM   82  H47 UNL     1      -6.591   0.799   0.817  1.00  0.00           H  
HETATM   83  H48 UNL     1      -7.861   3.795   0.332  1.00  0.00           H  
CONECT    1    2    2   36   37
CONECT    2    3    4
CONECT    3   38   39   40
CONECT    4    5   30   41
CONECT    5    6   42   43
CONECT    6    7   44   45
CONECT    7    8   28   46
CONECT    8    9   10   24
CONECT    9   47   48   49
CONECT   10   11   50   51
CONECT   11   12   52   53
CONECT   12   13   24   54
CONECT   13   14   15   55
CONECT   14   56   57   58
CONECT   15   16   59   60
CONECT   16   17   61   62
CONECT   17   18   18   63
CONECT   18   19   20
CONECT   19   64   65   66
CONECT   20   21   21   22
CONECT   22   23
CONECT   23   67   68   69
CONECT   24   25   26
CONECT   25   70   71   72
CONECT   26   27   73   74
CONECT   27   28   75   76
CONECT   28   29   30
CONECT   29   30   77   78
CONECT   30   31
CONECT   31   32   79   80
CONECT   32   33   81   82
CONECT   33   34   34   35
CONECT   35   83
END

HMDB0033409
     RDKit          3D
26-Methyl nigranoate
 83 86  0  0  0  0  0  0  0  0999 V2000
   -4.4036   -2.7560   -1.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8334   -1.6759   -0.7975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7976   -0.9191   -1.7223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5486   -1.0503    0.5389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8979   -2.0857    1.4162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4189   -2.0314    1.4925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7902   -1.1222    0.4740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2884   -1.1056    0.5198 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1593   -2.1190    1.5251 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4207   -1.4877   -0.7465 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8624   -1.0482   -0.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7720   -0.0582    0.7303 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7530    1.0487    0.6986 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5772    1.9955    1.8988 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1630    0.5872    0.8129 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7720   -0.2599   -0.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8635    0.3919   -1.5555 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9050    0.4802   -2.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8121    1.2018   -3.6614 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1653   -0.1337   -2.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4516   -0.8317   -1.0241 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2685    0.0582   -2.9158 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5325   -0.5270   -2.6249 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3145    0.2927    0.7009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0567    1.1117   -0.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3383    0.7940    1.9216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7856    1.1202    1.5950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4109    0.2281    0.6102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2054    0.7705   -0.6074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9020    0.2536    0.5929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5598    1.3774    1.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9204    1.6578    0.8201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6078    2.7565    1.5821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1397    3.3426    2.5644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8873    3.1200    1.1205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3872   -3.5221   -1.9900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6272   -3.2253   -0.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6216    0.1586   -1.6400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6678   -1.2369   -2.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8111   -1.1953   -1.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5933   -0.9343    0.9889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2582   -1.8837    2.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2708   -3.1086    1.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1687   -1.6822    2.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0613   -3.0932    1.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0678   -1.4963   -0.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1184   -3.1190    1.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2534   -2.2493    1.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2682   -2.0792    2.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4183   -2.6149   -0.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0752   -1.0988   -1.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3528   -2.0050   -0.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2317   -0.6042   -1.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9380   -0.5088    1.7682 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7222    1.6529   -0.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6070    2.4166    2.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3537    1.3779    2.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9502    2.8420    1.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8753    1.4753    0.9239 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3395    0.0442    1.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8544   -0.3663    0.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4647   -1.3106   -0.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9225    0.8704   -1.9214 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8359    0.9355   -4.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6288    0.8526   -4.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8738    2.2869   -3.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2873    0.2852   -2.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8428   -1.2751   -3.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4878   -1.0191   -1.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9924    1.4274   -1.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5537    0.6563   -1.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4732    2.0612   -0.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0610    1.6557    2.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3968   -0.0514    2.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8215    2.1704    1.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3676    1.0211    2.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1416    1.8448   -0.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0280    0.1506   -1.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9688    2.3094    1.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5815    1.1363    2.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7752    2.0778   -0.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5913    0.7986    0.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8614    3.7947    0.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 12 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 30  4  1  0
 28  7  1  0
 24  8  1  0
 30 28  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  5 42  1  0
  5 43  1  0
  6 44  1  0
  6 45  1  0
  7 46  1  0
  9 47  1  0
  9 48  1  0
  9 49  1  0
 10 50  1  0
 10 51  1  0
 11 52  1  0
 11 53  1  0
 12 54  1  0
 13 55  1  0
 14 56  1  0
 14 57  1  0
 14 58  1  0
 15 59  1  0
 15 60  1  0
 16 61  1  0
 16 62  1  0
 17 63  1  0
 19 64  1  0
 19 65  1  0
 19 66  1  0
 23 67  1  0
 23 68  1  0
 23 69  1  0
 25 70  1  0
 25 71  1  0
 25 72  1  0
 26 73  1  0
 26 74  1  0
 27 75  1  0
 27 76  1  0
 29 77  1  0
 29 78  1  0
 31 79  1  0
 31 80  1  0
 32 81  1  0
 32 82  1  0
 35 83  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
26-Methyl nigranoic acid	Generator
3-{5-[(5Z)-7-methoxy-6-methyl-7-oxohept-5-en-2-yl]-4,8-dimethyl-12-(prop-1-en-2-yl)tetracyclo[7.5.0.0¹,¹³.0⁴,⁸]tetradecan-13-yl}propanoate	Generator

Chemical Formula

C₃₁H₄₈O₄

Average Molecular Weight

484.7104

Monoisotopic Molecular Weight

484.355260024

IUPAC Name

3-{5-[(5Z)-7-methoxy-6-methyl-7-oxohept-5-en-2-yl]-4,8-dimethyl-12-(prop-1-en-2-yl)tetracyclo[7.5.0.0¹,¹³.0⁴,⁸]tetradecan-13-yl}propanoic acid

Traditional Name

3-{5-[(5Z)-7-methoxy-6-methyl-7-oxohept-5-en-2-yl]-4,8-dimethyl-12-(prop-1-en-2-yl)tetracyclo[7.5.0.0¹,¹³.0⁴,⁸]tetradecan-13-yl}propanoic acid

CAS Registry Number

212830-20-1

SMILES

COC(=O)C(\C)=C/CCC(C)C1CCC2(C)C3CCC(C(C)=C)C4(CCC(O)=O)CC34CCC12C

InChI Identifier

InChI=1S/C31H48O4/c1-20(2)23-11-12-25-29(6)15-13-24(21(3)9-8-10-22(4)27(34)35-7)28(29,5)17-18-31(25)19-30(23,31)16-14-26(32)33/h10,21,23-25H,1,8-9,11-19H2,2-7H3,(H,32,33)/b22-10-

InChI Key

IVXMRCQSVUIHRC-YVNNLAQVSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Carbocyclic fatty acid
Fatty acid ester
Dicarboxylic acid or derivatives
Fatty acyl
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
Carboxylic acid ester
Carboxylic acid
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Organooxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033409)

Source

Endogenous

Endogenous (HMDB: HMDB0033409)

Plant

Plant (HMDB: HMDB0033409)

Animal

Animal (HMDB: HMDB0033409)

Exogenous

Food

Food (HMDB: HMDB0033409)

Fruit

Fruits (FooDB: FOOD00871)

Exogenous (HMDB: HMDB0033409)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0033409)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0033409)

Lipid metabolism pathway (HMDB: HMDB0033409)

Cellular process

Cell signaling (HMDB: HMDB0033409)

Biochemical process

Lipid transport (HMDB: HMDB0033409)

Role

Biological role

Energy source (HMDB: HMDB0033409)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0033409)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00012 g/L	ALOGPS
logP	6.74	ALOGPS
logP	7.29	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Acidic)	4.87	ChemAxon
pKa (Strongest Basic)	-6.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	63.6 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	140.38 m³·mol⁻¹	ChemAxon
Polarizability	58.25 Å³	ChemAxon
Number of Rings	4	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]+	214.865	31661259
DarkChem	[M-H]-	208.747	31661259
DeepCCS	[M-2H]-	254.979	30932474
DeepCCS	[M+Na]+	230.545	30932474
AllCCS	[M+H]+	221.8	32859911
AllCCS	[M+H-H2O]+	220.2	32859911
AllCCS	[M+NH4]+	223.2	32859911
AllCCS	[M+Na]+	223.6	32859911
AllCCS	[M-H]-	220.6	32859911
AllCCS	[M+Na-2H]-	223.1	32859911
AllCCS	[M+HCOO]-	226.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
26-Methyl nigranoate	COC(=O)C(\C)=C/CCC(C)C1CCC2(C)C3CCC(C(C)=C)C4(CCC(O)=O)CC34CCC12C	4227.2	Standard polar	33892256
26-Methyl nigranoate	COC(=O)C(\C)=C/CCC(C)C1CCC2(C)C3CCC(C(C)=C)C4(CCC(O)=O)CC34CCC12C	3411.5	Standard non polar	33892256
26-Methyl nigranoate	COC(=O)C(\C)=C/CCC(C)C1CCC2(C)C3CCC(C(C)=C)C4(CCC(O)=O)CC34CCC12C	3587.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
26-Methyl nigranoate,1TMS,isomer #1	C=C(C)C1CCC2C3(C)CCC(C(C)CC/C=C(/C)C(=O)OC)C3(C)CCC23CC13CCC(=O)O[Si](C)(C)C	3615.2	Semi standard non polar	33892256
26-Methyl nigranoate,1TBDMS,isomer #1	C=C(C)C1CCC2C3(C)CCC(C(C)CC/C=C(/C)C(=O)OC)C3(C)CCC23CC13CCC(=O)O[Si](C)(C)C(C)(C)C	3854.7	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 - 26-Methyl nigranoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0690-1012900000-cd83a7bc62ae8dadbf1b	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 26-Methyl nigranoate GC-MS (1 TMS) - 70eV, Positive	splash10-0006-5100690000-5dbd89051fc95f6f237f	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 26-Methyl nigranoate 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 - 26-Methyl nigranoate 10V, Positive-QTOF	splash10-00kr-0000900000-efb84ba38bfd9ba6f6b8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 26-Methyl nigranoate 20V, Positive-QTOF	splash10-0fbi-1108900000-27ee8255f3909cc9bd00	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 26-Methyl nigranoate 40V, Positive-QTOF	splash10-016r-2019300000-a7daa6dc255c58a928e3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 26-Methyl nigranoate 10V, Negative-QTOF	splash10-001i-0000900000-c819de5ace364abad44f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 26-Methyl nigranoate 20V, Negative-QTOF	splash10-001i-2000900000-d9c77b13c2f814e39d68	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 26-Methyl nigranoate 40V, Negative-QTOF	splash10-0a4i-9000400000-6c7c2c6f7d8423f5a6ea	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 26-Methyl nigranoate 10V, Positive-QTOF	splash10-0002-9614700000-2670f845ca151e2bd013	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 26-Methyl nigranoate 20V, Positive-QTOF	splash10-0002-9113300000-7c24dfdde1a765023eaa	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 26-Methyl nigranoate 40V, Positive-QTOF	splash10-0a4i-9110100000-d96b09492b1c13206413	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 26-Methyl nigranoate 10V, Negative-QTOF	splash10-001i-0000900000-a311cec9da1c3bb464c8	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 26-Methyl nigranoate 20V, Negative-QTOF	splash10-0002-1009700000-a356c171e96330c65945	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 26-Methyl nigranoate 40V, Negative-QTOF	splash10-059t-3005900000-0713aacf5fc7aa5faaa0	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
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

FDB011443

KNApSAcK ID

Not Available

Chemspider ID

35013604

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751418

PDB ID

Not Available

ChEBI ID

175774

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 26-Methyl nigranoate (HMDB0033409)

MOL for HMDB0033409 (26-Methyl nigranoate)

3D MOL for HMDB0033409 (26-Methyl nigranoate)

3D SDF for HMDB0033409 (26-Methyl nigranoate)

3D-SDF for HMDB0033409 (26-Methyl nigranoate)

PDB for HMDB0033409 (26-Methyl nigranoate)

3D PDB for HMDB0033409 (26-Methyl nigranoate)

SMILES for HMDB0033409 (26-Methyl nigranoate)

INCHI for HMDB0033409 (26-Methyl nigranoate)

Structure for HMDB0033409 (26-Methyl nigranoate)

3D Structure for HMDB0033409 (26-Methyl nigranoate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra