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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:54:34 UTC

Update Date

2022-03-07 02:55:50 UTC

HMDB ID

HMDB0038585

Secondary Accession Numbers

HMDB38585

Metabolite Identification

Common Name

Somniferine

Description

Somniferine belongs to the class of organic compounds known as morphinans. These are polycyclic compounds with a four-ring skeleton with three condensed six-member rings forming a partially hydrogenated phenanthrene moiety, one of which is aromatic while the two others are alicyclic. Based on a literature review a significant number of articles have been published on Somniferine.

Structure

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

  Mrv0541 01291301182D          

 46 55  0  0  0  0            999 V2000
   -3.1036   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8180   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8180   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1036   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3891   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3891   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1036   -7.4250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3891   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6746   -7.4250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6746   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8180   -7.8375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8180   -8.6626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1036   -9.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3891   -8.6626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4147   -6.9536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9602   -7.8375    0.0000 N   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5325   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2470   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5325   -9.0751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5325   -9.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3891   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2457   -7.4250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9602   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2080   -1.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9224   -1.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9224   -2.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2080   -3.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5065   -2.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5065   -1.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2080   -4.0072    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5065   -4.4197    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2210   -4.0072    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2210   -3.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9224   -4.4197    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9224   -5.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2080   -5.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5065   -5.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5190   -3.5357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9355   -4.4196    0.0000 N   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6369   -1.5321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6369   -5.6572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5065   -3.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6499   -4.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9355   -5.2446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0899   -5.0030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3966   -7.9428    0.0000 H   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
  3  4  2  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 14  8  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  3 15  1  0  0  0  0
 11 15  1  6  0  0  0
  9 16  1  1  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  0  0  0  0
  7 21  1  1  0  0  0
 16 22  1  1  0  0  0
 16 23  1  0  0  0  0
 21 22  1  1  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
 28 33  1  0  0  0  0
 27 28  1  0  0  0  0
 27 30  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 37 31  1  0  0  0  0
 30 31  1  0  0  0  0
 30 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 26 38  1  0  0  0  0
 34 38  1  6  0  0  0
 32 39  1  1  0  0  0
 25 40  1  0  0  0  0
 35 41  2  0  0  0  0
 30 42  1  1  0  0  0
 39 43  1  1  0  0  0
 39 44  1  0  0  0  0
 42 43  1  1  0  0  0
 31 45  1  1  0  0  0
 22 36  1  0  0  0  0
 22 46  1  6  0  0  0
M  END

HMDB0038585
     RDKit          3D
Somniferine
 81 90  0  0  0  0  0  0  0  0999 V2000
   -6.4547   -1.3496    2.8446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0529   -1.4239    3.0190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1792   -1.4428    1.9185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0175   -2.6134    1.3357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1174   -2.6964    0.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5011   -1.6438   -0.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5930   -1.6688   -1.4386 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0598   -0.6396   -2.4578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1792    0.1998   -2.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0047    0.8575   -2.9598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1049    1.5814   -2.4877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3786    1.6467   -1.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4540    2.3491   -0.6119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3158    3.0280   -1.4820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5589    0.9916   -0.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5321    0.3332   -0.7500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6946   -0.2923    0.3091 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4161    0.4191    0.4555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2962    0.0437   -0.4137 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9831    0.2516    0.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8262   -0.7215    0.6371 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0739   -0.4854    1.3820 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7955   -0.7697    2.7334 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1644   -1.4380    0.9631 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6178   -1.3064   -0.4456 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3679    0.0229   -1.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5884    0.3071   -2.3716 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3205    1.5909   -2.8640 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8311    2.5837   -2.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5521    3.8681   -2.4601 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6090    2.3050   -0.6853 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8925    1.0259   -0.2648 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6033    0.9014    1.1870 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8366    1.0719    1.9960 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3439   -0.1732    2.6515 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2996   -1.3514    1.8524 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4639   -2.4999    2.6927 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5916    2.0000    1.3487 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1482    2.9780    0.4473 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2812    1.6092    0.7679 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4262    2.5235    0.6579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2799   -1.3041   -0.9170 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7237   -1.4211   -1.9537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5443   -0.2025    1.5368 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4951    0.8071    1.1964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7466   -2.2564    2.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7937   -0.4302    2.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9101   -1.4786    3.8412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5305   -3.5033    1.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0099   -3.6916   -0.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5201   -2.6849   -1.8438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2696   -0.0213   -2.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4461   -1.2563   -3.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8381    0.8353   -4.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7832    2.1132   -3.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6316    2.3519   -2.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2292    3.3657   -0.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8299    3.9242   -1.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6215    1.5206    0.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0860    0.3008    1.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2024    0.7113   -1.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5927   -1.7269    0.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1196   -0.1103    3.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7372   -2.4715    1.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1809   -2.1298   -1.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7207   -1.4672   -0.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9687   -0.4658   -3.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4819    1.8490   -3.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6896    4.1495   -3.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6759    1.8455    2.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6581    1.4625    1.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4341    0.0168    2.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8874   -0.3269    3.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5229   -2.5962    2.9682 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1646   -3.4427    2.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8546   -2.4017    3.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4864    2.3656    2.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5023   -0.6715   -1.8315 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2144   -2.4258   -1.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3087   -1.3085   -2.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8625    0.2025    2.3452 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  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  1
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  1
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  1
 34 35  1  0
 35 36  1  0
 36 37  1  0
 33 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  2  0
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 42 43  1  0
 17 44  1  0
 44 45  1  0
 44  3  1  0
 17  6  1  0
 40 20  1  0
 42  7  1  0
 16  9  1  0
 33 22  1  0
 45 15  1  0
 36 24  1  0
 32 26  1  0
 39 31  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  4 49  1  0
  5 50  1  0
  7 51  1  6
  8 52  1  0
  8 53  1  0
 10 54  1  0
 11 55  1  0
 14 56  1  0
 14 57  1  0
 14 58  1  0
 18 59  1  0
 18 60  1  0
 19 61  1  6
 21 62  1  0
 23 63  1  0
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 25 66  1  0
 27 67  1  0
 28 68  1  0
 30 69  1  0
 34 70  1  0
 34 71  1  0
 35 72  1  0
 35 73  1  0
 37 74  1  0
 37 75  1  0
 37 76  1  0
 38 77  1  1
 43 78  1  0
 43 79  1  0
 43 80  1  0
 44 81  1  1
M  END

  Mrv0541 01291301182D          

 46 55  0  0  0  0            999 V2000
   -3.1036   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8180   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8180   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1036   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3891   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3891   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1036   -7.4250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3891   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6746   -7.4250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6746   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8180   -7.8375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8180   -8.6626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1036   -9.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3891   -8.6626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4147   -6.9536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9602   -7.8375    0.0000 N   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5325   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2470   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5325   -9.0751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5325   -9.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3891   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2457   -7.4250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9602   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2080   -1.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9224   -1.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9224   -2.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2080   -3.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5065   -2.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5065   -1.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2080   -4.0072    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5065   -4.4197    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2210   -4.0072    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2210   -3.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9224   -4.4197    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9224   -5.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2080   -5.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5065   -5.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5190   -3.5357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9355   -4.4196    0.0000 N   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6369   -1.5321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6369   -5.6572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5065   -3.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6499   -4.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9355   -5.2446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0899   -5.0030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3966   -7.9428    0.0000 H   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
  3  4  2  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 14  8  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  3 15  1  0  0  0  0
 11 15  1  6  0  0  0
  9 16  1  1  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  0  0  0  0
  7 21  1  1  0  0  0
 16 22  1  1  0  0  0
 16 23  1  0  0  0  0
 21 22  1  1  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
 28 33  1  0  0  0  0
 27 28  1  0  0  0  0
 27 30  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 37 31  1  0  0  0  0
 30 31  1  0  0  0  0
 30 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 26 38  1  0  0  0  0
 34 38  1  6  0  0  0
 32 39  1  1  0  0  0
 25 40  1  0  0  0  0
 35 41  2  0  0  0  0
 30 42  1  1  0  0  0
 39 43  1  1  0  0  0
 39 44  1  0  0  0  0
 42 43  1  1  0  0  0
 31 45  1  1  0  0  0
 22 36  1  0  0  0  0
 22 46  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0038585

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@]1(C[C@@]23[C@H]4OC5=C2C(C[C@@H](N1C)C3=CC=C4OC)=CC=C5OC)C1=C[C@@]2(O)[C@H]3CC4=CC=C(O)C5=C4[C@@]2(CCN3C)[C@@H](O5)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C36H36N2O7/c1-37-12-11-35-28-18-5-8-23(39)30(28)44-33(35)29(40)19(15-36(35,41)26(37)14-18)22-16-34-20-7-10-25(43-4)32(34)45-31-24(42-3)9-6-17(27(31)34)13-21(20)38(22)2/h5-10,15,21-22,26,32-33,39,41H,11-14,16H2,1-4H3/t21-,22+,26-,32+,33+,34+,35+,36-/m1/s1

> <INCHI_KEY>
JQGBUIZIHWUPHT-CSVNJIPGSA-N

> <FORMULA>
C36H36N2O7

> <MOLECULAR_WEIGHT>
608.6802

> <EXACT_MASS>
608.252251516

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
64.03255406548271

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,5R,13R,17S)-15-[(1S,3S,5R,13R)-10,14-dimethoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7,9,11(18),14,16-pentaen-3-yl]-10,17-dihydroxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7,9,11(18),15-tetraen-14-one

> <ALOGPS_LOGP>
2.90

> <JCHEM_LOGP>
2.2680353866666656

> <ALOGPS_LOGS>
-3.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.15115687584819

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.461716571151368

> <JCHEM_PKA_STRONGEST_BASIC>
10.745779962022077

> <JCHEM_POLAR_SURFACE_AREA>
100.93000000000002

> <JCHEM_REFRACTIVITY>
168.69919999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.35e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,5R,13R,17S)-15-[(1S,3S,5R,13R)-10,14-dimethoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7,9,11(18),14,16-pentaen-3-yl]-10,17-dihydroxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7,9,11(18),15-tetraen-14-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038585
     RDKit          3D
Somniferine
 81 90  0  0  0  0  0  0  0  0999 V2000
   -6.4547   -1.3496    2.8446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0529   -1.4239    3.0190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1792   -1.4428    1.9185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0175   -2.6134    1.3357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1174   -2.6964    0.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5011   -1.6438   -0.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5930   -1.6688   -1.4386 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0598   -0.6396   -2.4578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1792    0.1998   -2.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0047    0.8575   -2.9598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1049    1.5814   -2.4877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3786    1.6467   -1.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4540    2.3491   -0.6119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3158    3.0280   -1.4820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5589    0.9916   -0.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5321    0.3332   -0.7500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6946   -0.2923    0.3091 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4161    0.4191    0.4555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2962    0.0437   -0.4137 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9831    0.2516    0.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8262   -0.7215    0.6371 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0739   -0.4854    1.3820 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7955   -0.7697    2.7334 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1644   -1.4380    0.9631 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6178   -1.3064   -0.4456 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3679    0.0229   -1.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5884    0.3071   -2.3716 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3205    1.5909   -2.8640 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8311    2.5837   -2.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5521    3.8681   -2.4601 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6090    2.3050   -0.6853 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8925    1.0259   -0.2648 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6033    0.9014    1.1870 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8366    1.0719    1.9960 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3439   -0.1732    2.6515 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2996   -1.3514    1.8524 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4639   -2.4999    2.6927 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5916    2.0000    1.3487 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1482    2.9780    0.4473 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2812    1.6092    0.7679 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4262    2.5235    0.6579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2799   -1.3041   -0.9170 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7237   -1.4211   -1.9537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5443   -0.2025    1.5368 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4951    0.8071    1.1964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7466   -2.2564    2.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7937   -0.4302    2.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9101   -1.4786    3.8412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5305   -3.5033    1.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0099   -3.6916   -0.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5201   -2.6849   -1.8438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2696   -0.0213   -2.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4461   -1.2563   -3.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8381    0.8353   -4.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7832    2.1132   -3.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6316    2.3519   -2.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2292    3.3657   -0.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8299    3.9242   -1.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6215    1.5206    0.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0860    0.3008    1.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2024    0.7113   -1.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5927   -1.7269    0.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1196   -0.1103    3.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7372   -2.4715    1.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1809   -2.1298   -1.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7207   -1.4672   -0.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9687   -0.4658   -3.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4819    1.8490   -3.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6896    4.1495   -3.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6759    1.8455    2.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6581    1.4625    1.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4341    0.0168    2.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8874   -0.3269    3.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5229   -2.5962    2.9682 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1646   -3.4427    2.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8546   -2.4017    3.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4864    2.3656    2.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5023   -0.6715   -1.8315 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2144   -2.4258   -1.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3087   -1.3085   -2.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8625    0.2025    2.3452 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  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  1
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  1
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  1
 34 35  1  0
 35 36  1  0
 36 37  1  0
 33 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  2  0
 19 42  1  0
 42 43  1  0
 17 44  1  0
 44 45  1  0
 44  3  1  0
 17  6  1  0
 40 20  1  0
 42  7  1  0
 16  9  1  0
 33 22  1  0
 45 15  1  0
 36 24  1  0
 32 26  1  0
 39 31  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  4 49  1  0
  5 50  1  0
  7 51  1  6
  8 52  1  0
  8 53  1  0
 10 54  1  0
 11 55  1  0
 14 56  1  0
 14 57  1  0
 14 58  1  0
 18 59  1  0
 18 60  1  0
 19 61  1  6
 21 62  1  0
 23 63  1  0
 24 64  1  6
 25 65  1  0
 25 66  1  0
 27 67  1  0
 28 68  1  0
 30 69  1  0
 34 70  1  0
 34 71  1  0
 35 72  1  0
 35 73  1  0
 37 74  1  0
 37 75  1  0
 37 76  1  0
 38 77  1  1
 43 78  1  0
 43 79  1  0
 43 80  1  0
 44 81  1  1
M  END

HEADER    PROTEIN                                 29-JAN-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JAN-13         0                                  
HETATM    1  C   UNK     0      -5.793  -9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.127 -10.010   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.127 -11.550   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.793 -12.320   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.460 -11.550   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.460 -10.010   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.793 -13.860   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.460 -14.630   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.126 -13.860   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.126 -12.320   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -7.127 -14.630   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -7.127 -16.170   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.793 -16.940   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.460 -16.170   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -8.241 -12.980   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0      -1.792 -14.630   0.000  0.00  0.00           N+0
HETATM   17  O   UNK     0      -8.461  -9.240   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -9.794 -10.010   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -8.461 -16.940   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -8.461 -18.480   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.460 -13.090   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.459 -13.860   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.792 -16.170   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.388  -2.860   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.722  -3.630   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.722  -5.170   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.388  -5.940   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.945  -5.170   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.945  -3.630   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.388  -7.480   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.945  -8.250   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.279  -7.480   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.279  -5.940   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.722  -8.250   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.722  -9.790   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.388 -10.560   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.945  -9.790   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -2.835  -6.600   0.000  0.00  0.00           O+0
HETATM   39  N   UNK     0       3.613  -8.250   0.000  0.00  0.00           N+0
HETATM   40  O   UNK     0      -3.056  -2.860   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -3.056 -10.560   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       0.945  -6.710   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.946  -7.480   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       3.613  -9.790   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       2.034  -9.339   0.000  0.00  0.00           O+0
HETATM   46  H   UNK     0       0.740 -14.827   0.000  0.00  0.00           H+0
CONECT    1    2    6                                                       
CONECT    2    1    3   17                                                  
CONECT    3    2    4   15                                                  
CONECT    4    3    5    7                                                  
CONECT    5    6   10    4                                                  
CONECT    6    5    1                                                       
CONECT    7    4    8   11   21                                             
CONECT    8    9   14    7                                                  
CONECT    9    8   10   16                                                  
CONECT   10    5    9                                                       
CONECT   11    7   12   15                                                  
CONECT   12   11   13   19                                                  
CONECT   13   12   14                                                       
CONECT   14    8   13                                                       
CONECT   15    3   11                                                       
CONECT   16    9   22   23                                                  
CONECT   17    2   18                                                       
CONECT   18   17                                                            
CONECT   19   12   20                                                       
CONECT   20   19                                                            
CONECT   21    7   22                                                       
CONECT   22   16   21   36   46                                             
CONECT   23   16                                                            
CONECT   24   25   29                                                       
CONECT   25   24   26   40                                                  
CONECT   26   25   27   38                                                  
CONECT   27   26   28   30                                                  
CONECT   28   29   33   27                                                  
CONECT   29   28   24                                                       
CONECT   30   27   31   34   42                                             
CONECT   31   32   37   30   45                                             
CONECT   32   31   33   39                                                  
CONECT   33   28   32                                                       
CONECT   34   30   35   38                                                  
CONECT   35   34   36   41                                                  
CONECT   36   35   37   22                                                  
CONECT   37   31   36                                                       
CONECT   38   26   34                                                       
CONECT   39   32   43   44                                                  
CONECT   40   25                                                            
CONECT   41   35                                                            
CONECT   42   30   43                                                       
CONECT   43   39   42                                                       
CONECT   44   39                                                            
CONECT   45   31                                                            
CONECT   46   22                                                            
MASTER        0    0    0    0    0    0    0    0   46    0  110    0
END

COMPND    HMDB0038585
HETATM    1  C1  UNL     1      -6.455  -1.350   2.845  1.00  0.00           C  
HETATM    2  O1  UNL     1      -5.053  -1.424   3.019  1.00  0.00           O  
HETATM    3  C2  UNL     1      -4.179  -1.443   1.918  1.00  0.00           C  
HETATM    4  C3  UNL     1      -4.018  -2.613   1.336  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.117  -2.696   0.171  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.501  -1.644  -0.275  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.593  -1.669  -1.439  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.060  -0.640  -2.458  1.00  0.00           C  
HETATM    9  C8  UNL     1      -3.179   0.200  -2.035  1.00  0.00           C  
HETATM   10  C9  UNL     1      -4.005   0.858  -2.960  1.00  0.00           C  
HETATM   11  C10 UNL     1      -5.105   1.581  -2.488  1.00  0.00           C  
HETATM   12  C11 UNL     1      -5.379   1.647  -1.114  1.00  0.00           C  
HETATM   13  O2  UNL     1      -6.454   2.349  -0.612  1.00  0.00           O  
HETATM   14  C12 UNL     1      -7.316   3.028  -1.482  1.00  0.00           C  
HETATM   15  C13 UNL     1      -4.559   0.992  -0.184  1.00  0.00           C  
HETATM   16  C14 UNL     1      -3.532   0.333  -0.750  1.00  0.00           C  
HETATM   17  C15 UNL     1      -2.695  -0.292   0.309  1.00  0.00           C  
HETATM   18  C16 UNL     1      -1.416   0.419   0.456  1.00  0.00           C  
HETATM   19  C17 UNL     1      -0.296   0.044  -0.414  1.00  0.00           C  
HETATM   20  C18 UNL     1       0.983   0.252   0.344  1.00  0.00           C  
HETATM   21  C19 UNL     1       1.826  -0.721   0.637  1.00  0.00           C  
HETATM   22  C20 UNL     1       3.074  -0.485   1.382  1.00  0.00           C  
HETATM   23  O3  UNL     1       2.796  -0.770   2.733  1.00  0.00           O  
HETATM   24  C21 UNL     1       4.164  -1.438   0.963  1.00  0.00           C  
HETATM   25  C22 UNL     1       4.618  -1.306  -0.446  1.00  0.00           C  
HETATM   26  C23 UNL     1       4.368   0.023  -1.042  1.00  0.00           C  
HETATM   27  C24 UNL     1       4.588   0.307  -2.372  1.00  0.00           C  
HETATM   28  C25 UNL     1       4.320   1.591  -2.864  1.00  0.00           C  
HETATM   29  C26 UNL     1       3.831   2.584  -2.015  1.00  0.00           C  
HETATM   30  O4  UNL     1       3.552   3.868  -2.460  1.00  0.00           O  
HETATM   31  C27 UNL     1       3.609   2.305  -0.685  1.00  0.00           C  
HETATM   32  C28 UNL     1       3.893   1.026  -0.265  1.00  0.00           C  
HETATM   33  C29 UNL     1       3.603   0.901   1.187  1.00  0.00           C  
HETATM   34  C30 UNL     1       4.837   1.072   1.996  1.00  0.00           C  
HETATM   35  C31 UNL     1       5.344  -0.173   2.651  1.00  0.00           C  
HETATM   36  N1  UNL     1       5.300  -1.351   1.852  1.00  0.00           N  
HETATM   37  C32 UNL     1       5.464  -2.500   2.693  1.00  0.00           C  
HETATM   38  C33 UNL     1       2.592   2.000   1.349  1.00  0.00           C  
HETATM   39  O5  UNL     1       3.148   2.978   0.447  1.00  0.00           O  
HETATM   40  C34 UNL     1       1.281   1.609   0.768  1.00  0.00           C  
HETATM   41  O6  UNL     1       0.426   2.524   0.658  1.00  0.00           O  
HETATM   42  N2  UNL     1      -0.280  -1.304  -0.917  1.00  0.00           N  
HETATM   43  C35 UNL     1       0.724  -1.421  -1.954  1.00  0.00           C  
HETATM   44  C36 UNL     1      -3.544  -0.203   1.537  1.00  0.00           C  
HETATM   45  O7  UNL     1      -4.495   0.807   1.196  1.00  0.00           O  
HETATM   46  H1  UNL     1      -6.747  -2.256   2.250  1.00  0.00           H  
HETATM   47  H2  UNL     1      -6.794  -0.430   2.360  1.00  0.00           H  
HETATM   48  H3  UNL     1      -6.910  -1.479   3.841  1.00  0.00           H  
HETATM   49  H4  UNL     1      -4.531  -3.503   1.697  1.00  0.00           H  
HETATM   50  H5  UNL     1      -3.010  -3.692  -0.281  1.00  0.00           H  
HETATM   51  H6  UNL     1      -1.520  -2.685  -1.844  1.00  0.00           H  
HETATM   52  H7  UNL     1      -1.270  -0.021  -2.873  1.00  0.00           H  
HETATM   53  H8  UNL     1      -2.446  -1.256  -3.325  1.00  0.00           H  
HETATM   54  H9  UNL     1      -3.838   0.835  -4.009  1.00  0.00           H  
HETATM   55  H10 UNL     1      -5.783   2.113  -3.133  1.00  0.00           H  
HETATM   56  H11 UNL     1      -7.632   2.352  -2.303  1.00  0.00           H  
HETATM   57  H12 UNL     1      -8.229   3.366  -0.937  1.00  0.00           H  
HETATM   58  H13 UNL     1      -6.830   3.924  -1.883  1.00  0.00           H  
HETATM   59  H14 UNL     1      -1.621   1.521   0.309  1.00  0.00           H  
HETATM   60  H15 UNL     1      -1.086   0.301   1.524  1.00  0.00           H  
HETATM   61  H16 UNL     1      -0.202   0.711  -1.316  1.00  0.00           H  
HETATM   62  H17 UNL     1       1.593  -1.727   0.321  1.00  0.00           H  
HETATM   63  H18 UNL     1       2.120  -0.110   3.018  1.00  0.00           H  
HETATM   64  H19 UNL     1       3.737  -2.471   1.131  1.00  0.00           H  
HETATM   65  H20 UNL     1       4.181  -2.130  -1.048  1.00  0.00           H  
HETATM   66  H21 UNL     1       5.721  -1.467  -0.486  1.00  0.00           H  
HETATM   67  H22 UNL     1       4.969  -0.466  -3.030  1.00  0.00           H  
HETATM   68  H23 UNL     1       4.482   1.849  -3.901  1.00  0.00           H  
HETATM   69  H24 UNL     1       3.690   4.149  -3.424  1.00  0.00           H  
HETATM   70  H25 UNL     1       4.676   1.845   2.762  1.00  0.00           H  
HETATM   71  H26 UNL     1       5.658   1.463   1.330  1.00  0.00           H  
HETATM   72  H27 UNL     1       6.434   0.017   2.888  1.00  0.00           H  
HETATM   73  H28 UNL     1       4.887  -0.327   3.674  1.00  0.00           H  
HETATM   74  H29 UNL     1       6.523  -2.596   2.968  1.00  0.00           H  
HETATM   75  H30 UNL     1       5.165  -3.443   2.166  1.00  0.00           H  
HETATM   76  H31 UNL     1       4.855  -2.402   3.636  1.00  0.00           H  
HETATM   77  H32 UNL     1       2.486   2.366   2.363  1.00  0.00           H  
HETATM   78  H33 UNL     1       1.502  -0.672  -1.831  1.00  0.00           H  
HETATM   79  H34 UNL     1       1.214  -2.426  -1.942  1.00  0.00           H  
HETATM   80  H35 UNL     1       0.309  -1.309  -2.975  1.00  0.00           H  
HETATM   81  H36 UNL     1      -2.862   0.203   2.345  1.00  0.00           H  
CONECT    1    2   46   47   48
CONECT    2    3
CONECT    3    4    4   44
CONECT    4    5   49
CONECT    5    6    6   50
CONECT    6    7   17
CONECT    7    8   42   51
CONECT    8    9   52   53
CONECT    9   10   10   16
CONECT   10   11   54
CONECT   11   12   12   55
CONECT   12   13   15
CONECT   13   14
CONECT   14   56   57   58
CONECT   15   16   16   45
CONECT   16   17
CONECT   17   18   44
CONECT   18   19   59   60
CONECT   19   20   42   61
CONECT   20   21   21   40
CONECT   21   22   62
CONECT   22   23   24   33
CONECT   23   63
CONECT   24   25   36   64
CONECT   25   26   65   66
CONECT   26   27   27   32
CONECT   27   28   67
CONECT   28   29   29   68
CONECT   29   30   31
CONECT   30   69
CONECT   31   32   32   39
CONECT   32   33
CONECT   33   34   38
CONECT   34   35   70   71
CONECT   35   36   72   73
CONECT   36   37
CONECT   37   74   75   76
CONECT   38   39   40   77
CONECT   40   41   41
CONECT   42   43
CONECT   43   78   79   80
CONECT   44   45   81
END

HMDB0038585
     RDKit          3D
Somniferine
 81 90  0  0  0  0  0  0  0  0999 V2000
   -6.4547   -1.3496    2.8446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0529   -1.4239    3.0190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1792   -1.4428    1.9185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0175   -2.6134    1.3357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1174   -2.6964    0.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5011   -1.6438   -0.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5930   -1.6688   -1.4386 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0598   -0.6396   -2.4578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1792    0.1998   -2.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0047    0.8575   -2.9598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1049    1.5814   -2.4877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3786    1.6467   -1.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4540    2.3491   -0.6119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3158    3.0280   -1.4820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5589    0.9916   -0.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5321    0.3332   -0.7500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6946   -0.2923    0.3091 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4161    0.4191    0.4555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2962    0.0437   -0.4137 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9831    0.2516    0.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8262   -0.7215    0.6371 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0739   -0.4854    1.3820 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7955   -0.7697    2.7334 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1644   -1.4380    0.9631 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6178   -1.3064   -0.4456 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3679    0.0229   -1.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5884    0.3071   -2.3716 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3205    1.5909   -2.8640 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8311    2.5837   -2.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5521    3.8681   -2.4601 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6090    2.3050   -0.6853 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8925    1.0259   -0.2648 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6033    0.9014    1.1870 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8366    1.0719    1.9960 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3439   -0.1732    2.6515 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2996   -1.3514    1.8524 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4639   -2.4999    2.6927 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5916    2.0000    1.3487 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1482    2.9780    0.4473 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2812    1.6092    0.7679 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4262    2.5235    0.6579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2799   -1.3041   -0.9170 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7237   -1.4211   -1.9537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5443   -0.2025    1.5368 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4951    0.8071    1.1964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7466   -2.2564    2.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7937   -0.4302    2.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9101   -1.4786    3.8412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5305   -3.5033    1.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0099   -3.6916   -0.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5201   -2.6849   -1.8438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2696   -0.0213   -2.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4461   -1.2563   -3.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8381    0.8353   -4.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7832    2.1132   -3.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6316    2.3519   -2.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2292    3.3657   -0.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8299    3.9242   -1.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6215    1.5206    0.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0860    0.3008    1.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2024    0.7113   -1.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5927   -1.7269    0.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1196   -0.1103    3.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7372   -2.4715    1.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1809   -2.1298   -1.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7207   -1.4672   -0.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9687   -0.4658   -3.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4819    1.8490   -3.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6896    4.1495   -3.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6759    1.8455    2.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6581    1.4625    1.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4341    0.0168    2.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8874   -0.3269    3.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5229   -2.5962    2.9682 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1646   -3.4427    2.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8546   -2.4017    3.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4864    2.3656    2.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5023   -0.6715   -1.8315 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2144   -2.4258   -1.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3087   -1.3085   -2.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8625    0.2025    2.3452 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  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  1
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  1
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  1
 34 35  1  0
 35 36  1  0
 36 37  1  0
 33 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  2  0
 19 42  1  0
 42 43  1  0
 17 44  1  0
 44 45  1  0
 44  3  1  0
 17  6  1  0
 40 20  1  0
 42  7  1  0
 16  9  1  0
 33 22  1  0
 45 15  1  0
 36 24  1  0
 32 26  1  0
 39 31  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  4 49  1  0
  5 50  1  0
  7 51  1  6
  8 52  1  0
  8 53  1  0
 10 54  1  0
 11 55  1  0
 14 56  1  0
 14 57  1  0
 14 58  1  0
 18 59  1  0
 18 60  1  0
 19 61  1  6
 21 62  1  0
 23 63  1  0
 24 64  1  6
 25 65  1  0
 25 66  1  0
 27 67  1  0
 28 68  1  0
 30 69  1  0
 34 70  1  0
 34 71  1  0
 35 72  1  0
 35 73  1  0
 37 74  1  0
 37 75  1  0
 37 76  1  0
 38 77  1  1
 43 78  1  0
 43 79  1  0
 43 80  1  0
 44 81  1  1
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₆H₃₆N₂O₇

Average Molecular Weight

608.6802

Monoisotopic Molecular Weight

608.252251516

IUPAC Name

(1S,5R,13R,17S)-15-[(1S,3S,5R,13R)-10,14-dimethoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7,9,11(18),14,16-pentaen-3-yl]-10,17-dihydroxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7,9,11(18),15-tetraen-14-one

Traditional Name

CAS Registry Number

117611-63-9

SMILES

[H][C@]1(C[C@@]23[C@H]4OC5=C2C(C[C@@H](N1C)C3=CC=C4OC)=CC=C5OC)C1=C[C@@]2(O)[C@H]3CC4=CC=C(O)C5=C4[C@@]2(CCN3C)[C@@H](O5)C1=O

InChI Identifier

InChI=1S/C36H36N2O7/c1-37-12-11-35-28-18-5-8-23(39)30(28)44-33(35)29(40)19(15-36(35,41)26(37)14-18)22-16-34-20-7-10-25(43-4)32(34)45-31-24(42-3)9-6-17(27(31)34)13-21(20)38(22)2/h5-10,15,21-22,26,32-33,39,41H,11-14,16H2,1-4H3/t21-,22+,26-,32+,33+,34+,35+,36-/m1/s1

InChI Key

JQGBUIZIHWUPHT-CSVNJIPGSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as morphinans. These are polycyclic compounds with a four-ring skeleton with three condensed six-member rings forming a partially hydrogenated phenanthrene moiety, one of which is aromatic while the two others are alicyclic.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Morphinans

Sub Class

Not Available

Direct Parent

Morphinans

Alternative Parents

Substituents

Morphinan
Phenanthrene
Isoquinolone
Tetralin
Coumaran
Anisole
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Cyclohexenone
Aralkylamine
Piperidine
Benzenoid
Tertiary alcohol
Ketone
Tertiary amine
Tertiary aliphatic amine
Azacycle
Oxacycle
Ether
Organoheterocyclic compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic oxide
Alcohol
Organopnictogen compound
Carbonyl group
Organic oxygen compound
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: HMDB0038585)
Cell membrane (HMDB: HMDB0038585)

Source

Exogenous

Exogenous (HMDB: HMDB0038585)

Food

Food (HMDB: HMDB0038585)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0038585)

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	0.14 g/L	ALOGPS
logP	2.9	ALOGPS
logP	2.27	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	7.46	ChemAxon
pKa (Strongest Basic)	10.75	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	100.93 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	168.7 m³·mol⁻¹	ChemAxon
Polarizability	64.03 Å³	ChemAxon
Number of Rings	10	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	269.906	30932474
DeepCCS	[M+Na]+	244.194	30932474
AllCCS	[M+H]+	239.6	32859911
AllCCS	[M+H-H2O]+	238.4	32859911
AllCCS	[M+NH4]+	240.6	32859911
AllCCS	[M+Na]+	240.9	32859911
AllCCS	[M-H]-	235.8	32859911
AllCCS	[M+Na-2H]-	238.1	32859911
AllCCS	[M+HCOO]-	240.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Somniferine	[H][C@]1(C[C@@]23[C@H]4OC5=C2C(C[C@@H](N1C)C3=CC=C4OC)=CC=C5OC)C1=C[C@@]2(O)[C@H]3CC4=CC=C(O)C5=C4[C@@]2(CCN3C)[C@@H](O5)C1=O	6689.9	Standard polar	33892256
Somniferine	[H][C@]1(C[C@@]23[C@H]4OC5=C2C(C[C@@H](N1C)C3=CC=C4OC)=CC=C5OC)C1=C[C@@]2(O)[C@H]3CC4=CC=C(O)C5=C4[C@@]2(CCN3C)[C@@H](O5)C1=O	4701.2	Standard non polar	33892256
Somniferine	[H][C@]1(C[C@@]23[C@H]4OC5=C2C(C[C@@H](N1C)C3=CC=C4OC)=CC=C5OC)C1=C[C@@]2(O)[C@H]3CC4=CC=C(O)C5=C4[C@@]2(CCN3C)[C@@H](O5)C1=O	5047.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Somniferine,1TMS,isomer #1	COC1=CC=C2[C@H]3CC4=CC=C(OC)C5=C4[C@@]2(C[C@@H](C2=C[C@@]4(O[Si](C)(C)C)[C@H]6CC7=CC=C(O)C8=C7[C@@]4(CCN6C)[C@@H](O8)C2=O)N3C)[C@H]1O5	4933.4	Semi standard non polar	33892256
Somniferine,1TMS,isomer #2	COC1=CC=C2[C@H]3CC4=CC=C(OC)C5=C4[C@@]2(C[C@@H](C2=C[C@@]4(O)[C@H]6CC7=CC=C(O[Si](C)(C)C)C8=C7[C@@]4(CCN6C)[C@@H](O8)C2=O)N3C)[C@H]1O5	4905.5	Semi standard non polar	33892256
Somniferine,1TMS,isomer #3	COC1=CC=C2[C@H]3CC4=CC=C(OC)C5=C4[C@@]2(C[C@@H](C2=C[C@@]4(O)[C@H]6CC7=CC=C(O)C8=C7[C@@]4(CCN6C)C(=C2O[Si](C)(C)C)O8)N3C)[C@H]1O5	4815.3	Semi standard non polar	33892256
Somniferine,2TMS,isomer #1	COC1=CC=C2[C@H]3CC4=CC=C(OC)C5=C4[C@@]2(C[C@@H](C2=C[C@@]4(O[Si](C)(C)C)[C@H]6CC7=CC=C(O[Si](C)(C)C)C8=C7[C@@]4(CCN6C)[C@@H](O8)C2=O)N3C)[C@H]1O5	4835.6	Semi standard non polar	33892256
Somniferine,2TMS,isomer #2	COC1=CC=C2[C@H]3CC4=CC=C(OC)C5=C4[C@@]2(C[C@@H](C2=C[C@@]4(O[Si](C)(C)C)[C@H]6CC7=CC=C(O)C8=C7[C@@]4(CCN6C)C(=C2O[Si](C)(C)C)O8)N3C)[C@H]1O5	4763.5	Semi standard non polar	33892256
Somniferine,2TMS,isomer #3	COC1=CC=C2[C@H]3CC4=CC=C(OC)C5=C4[C@@]2(C[C@@H](C2=C[C@@]4(O)[C@H]6CC7=CC=C(O[Si](C)(C)C)C8=C7[C@@]4(CCN6C)C(=C2O[Si](C)(C)C)O8)N3C)[C@H]1O5	4716.5	Semi standard non polar	33892256
Somniferine,3TMS,isomer #1	COC1=CC=C2[C@H]3CC4=CC=C(OC)C5=C4[C@@]2(C[C@@H](C2=C[C@@]4(O[Si](C)(C)C)[C@H]6CC7=CC=C(O[Si](C)(C)C)C8=C7[C@@]4(CCN6C)C(=C2O[Si](C)(C)C)O8)N3C)[C@H]1O5	4702.1	Semi standard non polar	33892256
Somniferine,3TMS,isomer #1	COC1=CC=C2[C@H]3CC4=CC=C(OC)C5=C4[C@@]2(C[C@@H](C2=C[C@@]4(O[Si](C)(C)C)[C@H]6CC7=CC=C(O[Si](C)(C)C)C8=C7[C@@]4(CCN6C)C(=C2O[Si](C)(C)C)O8)N3C)[C@H]1O5	4000.9	Standard non polar	33892256
Somniferine,1TBDMS,isomer #1	COC1=CC=C2[C@H]3CC4=CC=C(OC)C5=C4[C@@]2(C[C@@H](C2=C[C@@]4(O[Si](C)(C)C(C)(C)C)[C@H]6CC7=CC=C(O)C8=C7[C@@]4(CCN6C)[C@@H](O8)C2=O)N3C)[C@H]1O5	5128.9	Semi standard non polar	33892256
Somniferine,1TBDMS,isomer #2	COC1=CC=C2[C@H]3CC4=CC=C(OC)C5=C4[C@@]2(C[C@@H](C2=C[C@@]4(O)[C@H]6CC7=CC=C(O[Si](C)(C)C(C)(C)C)C8=C7[C@@]4(CCN6C)[C@@H](O8)C2=O)N3C)[C@H]1O5	5091.7	Semi standard non polar	33892256
Somniferine,1TBDMS,isomer #3	COC1=CC=C2[C@H]3CC4=CC=C(OC)C5=C4[C@@]2(C[C@@H](C2=C[C@@]4(O)[C@H]6CC7=CC=C(O)C8=C7[C@@]4(CCN6C)C(=C2O[Si](C)(C)C(C)(C)C)O8)N3C)[C@H]1O5	5013.7	Semi standard non polar	33892256
Somniferine,2TBDMS,isomer #1	COC1=CC=C2[C@H]3CC4=CC=C(OC)C5=C4[C@@]2(C[C@@H](C2=C[C@@]4(O[Si](C)(C)C(C)(C)C)[C@H]6CC7=CC=C(O[Si](C)(C)C(C)(C)C)C8=C7[C@@]4(CCN6C)[C@@H](O8)C2=O)N3C)[C@H]1O5	5215.0	Semi standard non polar	33892256
Somniferine,2TBDMS,isomer #2	COC1=CC=C2[C@H]3CC4=CC=C(OC)C5=C4[C@@]2(C[C@@H](C2=C[C@@]4(O[Si](C)(C)C(C)(C)C)[C@H]6CC7=CC=C(O)C8=C7[C@@]4(CCN6C)C(=C2O[Si](C)(C)C(C)(C)C)O8)N3C)[C@H]1O5	5148.4	Semi standard non polar	33892256
Somniferine,2TBDMS,isomer #3	COC1=CC=C2[C@H]3CC4=CC=C(OC)C5=C4[C@@]2(C[C@@H](C2=C[C@@]4(O)[C@H]6CC7=CC=C(O[Si](C)(C)C(C)(C)C)C8=C7[C@@]4(CCN6C)C(=C2O[Si](C)(C)C(C)(C)C)O8)N3C)[C@H]1O5	5089.6	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 - Somniferine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0hmo-1059050000-2f57f40446b1f1d11c1f	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Somniferine GC-MS (1 TMS) - 70eV, Positive	splash10-014i-9087017000-cc25f9b2763f8a3c6948	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Somniferine GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Somniferine GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Somniferine GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Somniferine GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Somniferine GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Somniferine GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Somniferine GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Somniferine GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Somniferine GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Somniferine GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Somniferine GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Somniferine GC-MS ("Somniferine,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-20	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 - Somniferine 10V, Positive-QTOF	splash10-0a4i-0000059000-b7c45cbc737bbc3b5536	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Somniferine 20V, Positive-QTOF	splash10-06r6-1025094000-351fd2bd0dfd8761a11d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Somniferine 40V, Positive-QTOF	splash10-000w-1193020000-f06cfbe4ccbfd010f2f8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Somniferine 10V, Negative-QTOF	splash10-0a4i-0000019000-2e5786d77490545d9ebe	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Somniferine 20V, Negative-QTOF	splash10-0a4i-0023098000-d68e1f5229f71c753812	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Somniferine 40V, Negative-QTOF	splash10-01p6-1031090000-374cdeeff9686fd62b7a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Somniferine 10V, Positive-QTOF	splash10-0a4i-0000009000-52ae4ab7ac14162b9ddc	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Somniferine 20V, Positive-QTOF	splash10-0a4i-0001019000-f541c9d4c49a0a4a6041	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Somniferine 40V, Positive-QTOF	splash10-07cv-0091022000-0501938284791dec2637	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Somniferine 10V, Negative-QTOF	splash10-0a4i-0000009000-a141eea0aef68823616a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Somniferine 20V, Negative-QTOF	splash10-0a4i-0000009000-e23ba326e9df38721e25	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Somniferine 40V, Negative-QTOF	splash10-0a4i-0084019000-44a355f754fef86c98e6	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

FDB017975

KNApSAcK ID

Not Available

Chemspider ID

35014610

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14106343

PDB ID

Not Available

ChEBI ID

191570

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Somniferine (HMDB0038585)

MOL for HMDB0038585 (Somniferine)

3D MOL for HMDB0038585 (Somniferine)

3D SDF for HMDB0038585 (Somniferine)

3D-SDF for HMDB0038585 (Somniferine)

PDB for HMDB0038585 (Somniferine)

3D PDB for HMDB0038585 (Somniferine)

SMILES for HMDB0038585 (Somniferine)

INCHI for HMDB0038585 (Somniferine)

Structure for HMDB0038585 (Somniferine)

3D Structure for HMDB0038585 (Somniferine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra