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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:03:56 UTC

Update Date

2022-03-07 02:54:22 UTC

HMDB ID

HMDB0035121

Secondary Accession Numbers

HMDB35121

Metabolite Identification

Common Name

Oryzanol C

Description

Oryzanol C belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety. Oryzanol C is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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


  Mrv0541 05061308142D          

 45 50  0  0  0  0            999 V2000
    8.0438    3.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9157    4.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0311    2.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2685    3.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0037    0.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9938    0.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6083    2.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7705    0.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1530    0.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9030    3.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3966    2.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8439    2.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5000    2.4758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6561    2.8160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0636    0.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8758    0.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9682    1.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3024    1.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5318    2.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6195    0.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2803    2.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7167    2.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9045    2.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5924    1.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0924    2.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2266    3.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7202    3.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5794    2.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3121    2.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0730    2.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9364    2.0401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4045    1.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5318    1.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1561    1.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8121    1.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1561    1.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2803    0.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2485    2.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9682    1.4549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8121    1.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6242    1.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7485    1.8949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8758    2.7662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6848    0.6335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6242    1.3596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  1  0  0  0  0
 14 12  2  0  0  0  0
 16 15  1  0  0  0  0
 17 13  2  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 23 22  1  0  0  0  0
 26  1  1  0  0  0  0
 26  2  1  0  0  0  0
 27  3  2  0  0  0  0
 27 10  1  0  0  0  0
 27 26  1  0  0  0  0
 28  4  1  0  0  0  0
 28 11  1  0  0  0  0
 29 12  1  0  0  0  0
 29 13  1  0  0  0  0
 29 24  2  0  0  0  0
 30 18  1  0  0  0  0
 30 28  1  0  0  0  0
 31 14  1  0  0  0  0
 32 24  1  0  0  0  0
 32 31  2  0  0  0  0
 33 15  1  0  0  0  0
 34 16  1  0  0  0  0
 35 19  1  0  0  0  0
 36 17  1  0  0  0  0
 37  5  1  0  0  0  0
 37  6  1  0  0  0  0
 37 33  1  0  0  0  0
 37 35  1  0  0  0  0
 38  7  1  0  0  0  0
 38 22  1  0  0  0  0
 38 30  1  0  0  0  0
 39  8  1  0  0  0  0
 39 20  1  0  0  0  0
 39 34  1  0  0  0  0
 39 38  1  0  0  0  0
 40 21  1  0  0  0  0
 40 25  1  0  0  0  0
 40 33  1  0  0  0  0
 41 23  1  0  0  0  0
 41 25  1  0  0  0  0
 41 34  1  0  0  0  0
 41 40  1  0  0  0  0
 42 31  1  0  0  0  0
 43 36  2  0  0  0  0
 44  9  1  0  0  0  0
 44 32  1  0  0  0  0
 45 35  1  0  0  0  0
 45 36  1  0  0  0  0
M  END

HMDB0035121
     RDKit          3D
Oryzanol C
105110  0  0  0  0  0  0  0  0999 V2000
   -9.5355   -0.7649    0.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4134   -0.0340    0.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0969   -0.6764    0.5592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4732   -0.2023    1.8554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1589   -0.8075    2.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3310   -2.3170    2.2773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8892   -0.2388    1.8812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7639   -1.1713    2.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9138   -1.5035    1.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5360   -0.9003   -0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4499   -1.8768   -0.7431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5861   -0.4404   -1.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9698   -1.6630   -1.7254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4877   -1.8762   -1.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3312   -0.6837   -1.6325 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7084   -0.8917   -1.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4851   -1.0629    0.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2063   -2.2164   -1.6497 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6223    0.1443   -1.4550 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8972    0.2527   -0.9568 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0844    0.1410   -1.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9490   -0.0948   -2.8190 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3839    0.2768   -0.9523 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5217    0.5167    0.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7638    0.6688    1.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7621    0.9134    2.4049 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9258    1.0663    3.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1321    0.9672    2.4543 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2979    1.1202    3.1758 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1745    0.7248    1.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3819    0.6325    0.4634 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5213    0.3883   -0.9221 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9639    0.5795    0.4281 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0203    1.5126   -1.4729 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7636    1.5215   -0.6862 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7082    0.6040   -1.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1667    1.2509   -2.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6828    0.6548   -0.8627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2445    1.6706    0.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1068    1.1189    1.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3022    0.2403    0.6431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0226    1.0837   -0.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5550    1.4387    0.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9982    1.8333   -0.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7304    1.9593   -0.9826 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5052   -0.3204    0.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4427   -1.8296    0.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4526   -0.3508   -0.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1509   -1.7789    0.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2774   -0.4767    2.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4799    0.9107    1.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2322   -0.6425    3.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4441   -2.5337    2.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8166   -2.8939    1.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0168   -2.7555    3.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7779    0.6616    2.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1643   -0.7623    3.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1759   -2.1243    2.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8660   -2.6176    0.9978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8482   -1.2212    1.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3513   -1.8602   -1.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2094   -2.8980   -0.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5130   -1.7179   -0.5250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3150   -0.0847   -1.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0195   -1.6343   -2.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4945   -2.5960   -1.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7973   -2.7282   -2.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5271   -2.2954   -0.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5078   -0.5948   -2.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4503   -0.8338    0.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6702   -2.1538    0.6993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1435   -0.4837    1.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6577   -3.0810   -1.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9427   -2.2538   -2.7279 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2645   -2.3734   -1.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8198   -0.0870   -2.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2930    0.1762   -1.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5883    0.6134    0.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8288    0.9953    2.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9066    1.2584    4.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2561    1.2953    4.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5568    0.7053   -1.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4181   -0.6822   -1.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8379    1.0244   -1.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0543    0.3893   -0.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7092    2.2930   -1.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7781    1.8764   -2.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9533    1.4585    0.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3477    2.5744   -0.7792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2932    2.3280   -2.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3776    0.7124   -3.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3217    2.0390    0.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5432    2.6211   -0.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6276    1.9540    1.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5206    0.6054    1.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3007    1.7572   -0.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7141    1.7496    0.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4729    0.5573   -1.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2062    1.9784    1.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0171    2.9360   -0.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6709    1.5768    0.7480 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2756    1.3921   -1.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8195    2.5031   -0.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4541    1.1589   -1.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3065    2.7045   -1.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
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  7  8  1  0
  8  9  1  0
  9 10  1  0
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 21 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
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 28 29  1  0
 28 30  1  0
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 19 34  1  0
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 33 85  1  0
 34 86  1  0
 34 87  1  0
 35 88  1  0
 35 89  1  0
 37 90  1  0
 37 91  1  0
 39 92  1  0
 39 93  1  0
 40 94  1  0
 40 95  1  0
 42 96  1  0
 42 97  1  0
 42 98  1  0
 43 99  1  0
 44100  1  0
 44101  1  0
 44102  1  0
 45103  1  0
 45104  1  0
 45105  1  0
M  END


  Mrv0541 05061308142D          

 45 50  0  0  0  0            999 V2000
    8.0438    3.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9157    4.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0311    2.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2685    3.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0037    0.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9938    0.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6083    2.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7705    0.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1530    0.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9030    3.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3966    2.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8439    2.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5000    2.4758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6561    2.8160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0636    0.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8758    0.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9682    1.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3024    1.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5318    2.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6195    0.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2803    2.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7167    2.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9045    2.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5924    1.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0924    2.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2266    3.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7202    3.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5794    2.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3121    2.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0730    2.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9364    2.0401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5318    1.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1561    1.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8121    1.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2803    0.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2485    2.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9682    1.4549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8121    1.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6242    1.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7485    1.8949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8758    2.7662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6848    0.6335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6242    1.3596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  1  0  0  0  0
 14 12  2  0  0  0  0
 16 15  1  0  0  0  0
 17 13  2  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 23 22  1  0  0  0  0
 26  1  1  0  0  0  0
 26  2  1  0  0  0  0
 27  3  2  0  0  0  0
 27 10  1  0  0  0  0
 27 26  1  0  0  0  0
 28  4  1  0  0  0  0
 28 11  1  0  0  0  0
 29 12  1  0  0  0  0
 29 13  1  0  0  0  0
 29 24  2  0  0  0  0
 30 18  1  0  0  0  0
 30 28  1  0  0  0  0
 31 14  1  0  0  0  0
 32 24  1  0  0  0  0
 32 31  2  0  0  0  0
 33 15  1  0  0  0  0
 34 16  1  0  0  0  0
 35 19  1  0  0  0  0
 36 17  1  0  0  0  0
 37  5  1  0  0  0  0
 37  6  1  0  0  0  0
 37 33  1  0  0  0  0
 37 35  1  0  0  0  0
 38  7  1  0  0  0  0
 38 22  1  0  0  0  0
 38 30  1  0  0  0  0
 39  8  1  0  0  0  0
 39 20  1  0  0  0  0
 39 34  1  0  0  0  0
 39 38  1  0  0  0  0
 40 21  1  0  0  0  0
 40 25  1  0  0  0  0
 40 33  1  0  0  0  0
 41 23  1  0  0  0  0
 41 25  1  0  0  0  0
 41 34  1  0  0  0  0
 41 40  1  0  0  0  0
 42 31  1  0  0  0  0
 43 36  2  0  0  0  0
 44  9  1  0  0  0  0
 44 32  1  0  0  0  0
 45 35  1  0  0  0  0
 45 36  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035121

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=CC(\C=C\C(=O)OC2CCC34CC33CCC5(C)C(CCC5(C)C3CCC4C2(C)C)C(C)CCC(=C)C(C)C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C41H60O4/c1-26(2)27(3)10-11-28(4)30-18-20-39(8)34-16-15-33-37(5,6)35(19-21-40(33)25-41(34,40)23-22-38(30,39)7)45-36(43)17-13-29-12-14-31(42)32(24-29)44-9/h12-14,17,24,26,28,30,33-35,42H,3,10-11,15-16,18-23,25H2,1-2,4-9H3/b17-13+

> <INCHI_KEY>
JBSUVXVGZSMGDJ-GHRIWEEISA-N

> <FORMULA>
C41H60O4

> <MOLECULAR_WEIGHT>
616.9127

> <EXACT_MASS>
616.449160408

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
76.06819837721397

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7,7,12,16-tetramethyl-15-(6-methyl-5-methylideneheptan-2-yl)pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
8.04

> <JCHEM_LOGP>
10.465269276666668

> <ALOGPS_LOGS>
-7.24

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.867760967411257

> <JCHEM_PKA_STRONGEST_BASIC>
-4.888815245557855

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
183.52110000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.56e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7,7,12,16-tetramethyl-15-(6-methyl-5-methylideneheptan-2-yl)pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035121
     RDKit          3D
Oryzanol C
105110  0  0  0  0  0  0  0  0999 V2000
   -9.5355   -0.7649    0.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4134   -0.0340    0.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0969   -0.6764    0.5592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4732   -0.2023    1.8554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1589   -0.8075    2.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3310   -2.3170    2.2773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8892   -0.2388    1.8812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7639   -1.1713    2.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9138   -1.5035    1.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5360   -0.9003   -0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4499   -1.8768   -0.7431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5861   -0.4404   -1.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9698   -1.6630   -1.7254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4877   -1.8762   -1.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3312   -0.6837   -1.6325 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7084   -0.8917   -1.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4851   -1.0629    0.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2063   -2.2164   -1.6497 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6223    0.1443   -1.4550 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8972    0.2527   -0.9568 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0844    0.1410   -1.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9490   -0.0948   -2.8190 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3839    0.2768   -0.9523 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5217    0.5167    0.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7638    0.6688    1.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7621    0.9134    2.4049 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9258    1.0663    3.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1321    0.9672    2.4543 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2979    1.1202    3.1758 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1745    0.7248    1.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3819    0.6325    0.4634 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5213    0.3883   -0.9221 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9639    0.5795    0.4281 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0203    1.5126   -1.4729 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7636    1.5215   -0.6862 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7082    0.6040   -1.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1667    1.2509   -2.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6828    0.6548   -0.8627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2445    1.6706    0.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1068    1.1189    1.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3022    0.2403    0.6431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0226    1.0837   -0.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5550    1.4387    0.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9982    1.8333   -0.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7304    1.9593   -0.9826 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5052   -0.3204    0.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4427   -1.8296    0.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4526   -0.3508   -0.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1509   -1.7789    0.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2774   -0.4767    2.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4799    0.9107    1.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2322   -0.6425    3.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4441   -2.5337    2.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8166   -2.8939    1.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0168   -2.7555    3.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7779    0.6616    2.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1643   -0.7623    3.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1759   -2.1243    2.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8660   -2.6176    0.9978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8482   -1.2212    1.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3513   -1.8602   -1.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2094   -2.8980   -0.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5130   -1.7179   -0.5250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3150   -0.0847   -1.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0195   -1.6343   -2.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4945   -2.5960   -1.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7973   -2.7282   -2.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5271   -2.2954   -0.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5078   -0.5948   -2.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4503   -0.8338    0.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6702   -2.1538    0.6993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1435   -0.4837    1.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6577   -3.0810   -1.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9427   -2.2538   -2.7279 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2645   -2.3734   -1.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8198   -0.0870   -2.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2930    0.1762   -1.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5883    0.6134    0.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8288    0.9953    2.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9066    1.2584    4.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2561    1.2953    4.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5568    0.7053   -1.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4181   -0.6822   -1.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8379    1.0244   -1.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0543    0.3893   -0.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7092    2.2930   -1.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7781    1.8764   -2.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9533    1.4585    0.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3477    2.5744   -0.7792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2932    2.3280   -2.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3776    0.7124   -3.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3217    2.0390    0.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5432    2.6211   -0.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6276    1.9540    1.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5206    0.6054    1.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3007    1.7572   -0.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7141    1.7496    0.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4729    0.5573   -1.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2062    1.9784    1.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0171    2.9360   -0.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6709    1.5768    0.7480 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2756    1.3921   -1.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8195    2.5031   -0.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4541    1.1589   -1.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3065    2.7045   -1.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 30 33  2  0
 19 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
  2 43  1  0
 43 44  1  0
 43 45  1  0
 41  7  1  0
 41 10  1  0
 38 12  1  0
 36 15  1  0
 33 25  1  0
 38 36  1  0
  1 46  1  0
  1 47  1  0
  3 48  1  0
  3 49  1  0
  4 50  1  0
  4 51  1  0
  5 52  1  0
  6 53  1  0
  6 54  1  0
  6 55  1  0
  7 56  1  0
  8 57  1  0
  8 58  1  0
  9 59  1  0
  9 60  1  0
 11 61  1  0
 11 62  1  0
 11 63  1  0
 12 64  1  0
 13 65  1  0
 13 66  1  0
 14 67  1  0
 14 68  1  0
 15 69  1  0
 17 70  1  0
 17 71  1  0
 17 72  1  0
 18 73  1  0
 18 74  1  0
 18 75  1  0
 19 76  1  0
 23 77  1  0
 24 78  1  0
 26 79  1  0
 27 80  1  0
 29 81  1  0
 32 82  1  0
 32 83  1  0
 32 84  1  0
 33 85  1  0
 34 86  1  0
 34 87  1  0
 35 88  1  0
 35 89  1  0
 37 90  1  0
 37 91  1  0
 39 92  1  0
 39 93  1  0
 40 94  1  0
 40 95  1  0
 42 96  1  0
 42 97  1  0
 42 98  1  0
 43 99  1  0
 44100  1  0
 44101  1  0
 44102  1  0
 45103  1  0
 45104  1  0
 45105  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      15.015   7.130   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.909   8.767   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.125   4.698   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.968   6.757   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.007   0.186   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.855   0.858   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.735   5.550   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.172   1.221   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -9.619   0.005   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.019   6.335   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.074   5.119   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -9.042   5.528   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.533   4.621   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -10.558   5.257   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.985   0.725   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.501   0.996   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.541   3.444   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.031   2.635   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.993   4.257   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.756   1.771   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.523   4.528   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.071   5.342   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.555   5.071   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -8.572   2.902   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.039   4.799   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.490   7.340   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.544   6.125   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.548   5.330   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -8.049   4.350   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.603   4.114   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -11.081   3.808   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -10.088   2.631   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.993   1.903   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.025   2.445   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.516   2.809   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.025   3.715   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.523   1.632   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.064   4.164   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.541   2.716   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.516   3.351   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.032   3.622   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0     -12.597   3.537   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -3.501   5.164   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0     -10.612   1.183   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -3.032   2.538   0.000  0.00  0.00           O+0
CONECT    1   26                                                            
CONECT    2   26                                                            
CONECT    3   27                                                            
CONECT    4   28                                                            
CONECT    5   37                                                            
CONECT    6   37                                                            
CONECT    7   38                                                            
CONECT    8   39                                                            
CONECT    9   44                                                            
CONECT   10   11   27                                                       
CONECT   11   10   28                                                       
CONECT   12   14   29                                                       
CONECT   13   17   29                                                       
CONECT   14   12   31                                                       
CONECT   15   16   33                                                       
CONECT   16   15   34                                                       
CONECT   17   13   36                                                       
CONECT   18   20   30                                                       
CONECT   19   21   35                                                       
CONECT   20   18   39                                                       
CONECT   21   19   40                                                       
CONECT   22   23   38                                                       
CONECT   23   22   41                                                       
CONECT   24   29   32                                                       
CONECT   25   40   41                                                       
CONECT   26    1    2   27                                                  
CONECT   27    3   10   26                                                  
CONECT   28    4   11   30                                                  
CONECT   29   12   13   24                                                  
CONECT   30   18   28   38                                                  
CONECT   31   14   32   42                                                  
CONECT   32   24   31   44                                                  
CONECT   33   15   37   40                                                  
CONECT   34   16   39   41                                                  
CONECT   35   19   37   45                                                  
CONECT   36   17   43   45                                                  
CONECT   37    5    6   33   35                                             
CONECT   38    7   22   30   39                                             
CONECT   39    8   20   34   38                                             
CONECT   40   21   25   33   41                                             
CONECT   41   23   25   34   40                                             
CONECT   42   31                                                            
CONECT   43   36                                                            
CONECT   44    9   32                                                       
CONECT   45   35   36                                                       
MASTER        0    0    0    0    0    0    0    0   45    0  100    0
END

COMPND    HMDB0035121
HETATM    1  C1  UNL     1      -9.535  -0.765   0.202  1.00  0.00           C  
HETATM    2  C2  UNL     1      -8.413  -0.034   0.313  1.00  0.00           C  
HETATM    3  C3  UNL     1      -7.097  -0.676   0.559  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.473  -0.202   1.855  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.159  -0.807   2.198  1.00  0.00           C  
HETATM    6  C6  UNL     1      -5.331  -2.317   2.277  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.889  -0.239   1.881  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.764  -1.171   2.381  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.914  -1.503   1.194  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.536  -0.900  -0.016  1.00  0.00           C  
HETATM   11  C11 UNL     1      -3.450  -1.877  -0.743  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.586  -0.440  -1.087  1.00  0.00           C  
HETATM   13  C13 UNL     1      -0.970  -1.663  -1.725  1.00  0.00           C  
HETATM   14  C14 UNL     1       0.488  -1.876  -1.389  1.00  0.00           C  
HETATM   15  C15 UNL     1       1.331  -0.684  -1.632  1.00  0.00           C  
HETATM   16  C16 UNL     1       2.708  -0.892  -1.029  1.00  0.00           C  
HETATM   17  C17 UNL     1       2.485  -1.063   0.455  1.00  0.00           C  
HETATM   18  C18 UNL     1       3.206  -2.216  -1.650  1.00  0.00           C  
HETATM   19  C19 UNL     1       3.622   0.144  -1.455  1.00  0.00           C  
HETATM   20  O1  UNL     1       4.897   0.253  -0.957  1.00  0.00           O  
HETATM   21  C20 UNL     1       6.084   0.141  -1.595  1.00  0.00           C  
HETATM   22  O2  UNL     1       5.949  -0.095  -2.819  1.00  0.00           O  
HETATM   23  C21 UNL     1       7.384   0.277  -0.952  1.00  0.00           C  
HETATM   24  C22 UNL     1       7.522   0.517   0.319  1.00  0.00           C  
HETATM   25  C23 UNL     1       8.764   0.669   1.049  1.00  0.00           C  
HETATM   26  C24 UNL     1       8.762   0.913   2.405  1.00  0.00           C  
HETATM   27  C25 UNL     1       9.926   1.066   3.131  1.00  0.00           C  
HETATM   28  C26 UNL     1      11.132   0.967   2.454  1.00  0.00           C  
HETATM   29  O3  UNL     1      12.298   1.120   3.176  1.00  0.00           O  
HETATM   30  C27 UNL     1      11.174   0.725   1.106  1.00  0.00           C  
HETATM   31  O4  UNL     1      12.382   0.633   0.463  1.00  0.00           O  
HETATM   32  C28 UNL     1      12.521   0.388  -0.922  1.00  0.00           C  
HETATM   33  C29 UNL     1       9.964   0.579   0.428  1.00  0.00           C  
HETATM   34  C30 UNL     1       3.020   1.513  -1.473  1.00  0.00           C  
HETATM   35  C31 UNL     1       1.764   1.522  -0.686  1.00  0.00           C  
HETATM   36  C32 UNL     1       0.708   0.604  -1.174  1.00  0.00           C  
HETATM   37  C33 UNL     1      -0.167   1.251  -2.216  1.00  0.00           C  
HETATM   38  C34 UNL     1      -0.683   0.655  -0.863  1.00  0.00           C  
HETATM   39  C35 UNL     1      -1.245   1.671   0.105  1.00  0.00           C  
HETATM   40  C36 UNL     1      -2.107   1.119   1.109  1.00  0.00           C  
HETATM   41  C37 UNL     1      -3.302   0.240   0.643  1.00  0.00           C  
HETATM   42  C38 UNL     1      -4.023   1.084  -0.312  1.00  0.00           C  
HETATM   43  C39 UNL     1      -8.555   1.439   0.176  1.00  0.00           C  
HETATM   44  C40 UNL     1      -9.998   1.833  -0.077  1.00  0.00           C  
HETATM   45  C41 UNL     1      -7.730   1.959  -0.983  1.00  0.00           C  
HETATM   46  H1  UNL     1     -10.505  -0.320   0.023  1.00  0.00           H  
HETATM   47  H2  UNL     1      -9.443  -1.830   0.298  1.00  0.00           H  
HETATM   48  H3  UNL     1      -6.453  -0.351  -0.270  1.00  0.00           H  
HETATM   49  H4  UNL     1      -7.151  -1.779   0.501  1.00  0.00           H  
HETATM   50  H5  UNL     1      -7.277  -0.477   2.613  1.00  0.00           H  
HETATM   51  H6  UNL     1      -6.480   0.911   1.923  1.00  0.00           H  
HETATM   52  H7  UNL     1      -5.232  -0.642   3.385  1.00  0.00           H  
HETATM   53  H8  UNL     1      -6.444  -2.534   2.303  1.00  0.00           H  
HETATM   54  H9  UNL     1      -4.817  -2.894   1.529  1.00  0.00           H  
HETATM   55  H10 UNL     1      -5.017  -2.755   3.271  1.00  0.00           H  
HETATM   56  H11 UNL     1      -3.778   0.662   2.605  1.00  0.00           H  
HETATM   57  H12 UNL     1      -2.164  -0.762   3.180  1.00  0.00           H  
HETATM   58  H13 UNL     1      -3.176  -2.124   2.753  1.00  0.00           H  
HETATM   59  H14 UNL     1      -1.866  -2.618   0.998  1.00  0.00           H  
HETATM   60  H15 UNL     1      -0.848  -1.221   1.327  1.00  0.00           H  
HETATM   61  H16 UNL     1      -3.351  -1.860  -1.836  1.00  0.00           H  
HETATM   62  H17 UNL     1      -3.209  -2.898  -0.320  1.00  0.00           H  
HETATM   63  H18 UNL     1      -4.513  -1.718  -0.525  1.00  0.00           H  
HETATM   64  H19 UNL     1      -2.315  -0.085  -1.896  1.00  0.00           H  
HETATM   65  H20 UNL     1      -1.020  -1.634  -2.839  1.00  0.00           H  
HETATM   66  H21 UNL     1      -1.495  -2.596  -1.428  1.00  0.00           H  
HETATM   67  H22 UNL     1       0.797  -2.728  -2.054  1.00  0.00           H  
HETATM   68  H23 UNL     1       0.527  -2.295  -0.362  1.00  0.00           H  
HETATM   69  H24 UNL     1       1.508  -0.595  -2.724  1.00  0.00           H  
HETATM   70  H25 UNL     1       1.450  -0.834   0.784  1.00  0.00           H  
HETATM   71  H26 UNL     1       2.670  -2.154   0.699  1.00  0.00           H  
HETATM   72  H27 UNL     1       3.144  -0.484   1.097  1.00  0.00           H  
HETATM   73  H28 UNL     1       2.658  -3.081  -1.213  1.00  0.00           H  
HETATM   74  H29 UNL     1       2.943  -2.254  -2.728  1.00  0.00           H  
HETATM   75  H30 UNL     1       4.265  -2.373  -1.441  1.00  0.00           H  
HETATM   76  H31 UNL     1       3.820  -0.087  -2.567  1.00  0.00           H  
HETATM   77  H32 UNL     1       8.293   0.176  -1.551  1.00  0.00           H  
HETATM   78  H33 UNL     1       6.588   0.613   0.900  1.00  0.00           H  
HETATM   79  H34 UNL     1       7.829   0.995   2.957  1.00  0.00           H  
HETATM   80  H35 UNL     1       9.907   1.258   4.196  1.00  0.00           H  
HETATM   81  H36 UNL     1      12.256   1.295   4.154  1.00  0.00           H  
HETATM   82  H37 UNL     1      13.557   0.705  -1.217  1.00  0.00           H  
HETATM   83  H38 UNL     1      12.418  -0.682  -1.123  1.00  0.00           H  
HETATM   84  H39 UNL     1      11.838   1.024  -1.527  1.00  0.00           H  
HETATM   85  H40 UNL     1      10.054   0.389  -0.633  1.00  0.00           H  
HETATM   86  H41 UNL     1       3.709   2.293  -1.069  1.00  0.00           H  
HETATM   87  H42 UNL     1       2.778   1.876  -2.500  1.00  0.00           H  
HETATM   88  H43 UNL     1       1.953   1.459   0.407  1.00  0.00           H  
HETATM   89  H44 UNL     1       1.348   2.574  -0.779  1.00  0.00           H  
HETATM   90  H45 UNL     1      -0.293   2.328  -2.277  1.00  0.00           H  
HETATM   91  H46 UNL     1      -0.378   0.712  -3.148  1.00  0.00           H  
HETATM   92  H47 UNL     1      -0.322   2.039   0.666  1.00  0.00           H  
HETATM   93  H48 UNL     1      -1.543   2.621  -0.414  1.00  0.00           H  
HETATM   94  H49 UNL     1      -2.628   1.954   1.668  1.00  0.00           H  
HETATM   95  H50 UNL     1      -1.521   0.605   1.892  1.00  0.00           H  
HETATM   96  H51 UNL     1      -3.301   1.757  -0.823  1.00  0.00           H  
HETATM   97  H52 UNL     1      -4.714   1.750   0.227  1.00  0.00           H  
HETATM   98  H53 UNL     1      -4.473   0.557  -1.181  1.00  0.00           H  
HETATM   99  H54 UNL     1      -8.206   1.978   1.079  1.00  0.00           H  
HETATM  100  H55 UNL     1     -10.017   2.936  -0.201  1.00  0.00           H  
HETATM  101  H56 UNL     1     -10.671   1.577   0.748  1.00  0.00           H  
HETATM  102  H57 UNL     1     -10.276   1.392  -1.055  1.00  0.00           H  
HETATM  103  H58 UNL     1      -6.820   2.503  -0.614  1.00  0.00           H  
HETATM  104  H59 UNL     1      -7.454   1.159  -1.702  1.00  0.00           H  
HETATM  105  H60 UNL     1      -8.306   2.704  -1.538  1.00  0.00           H  
CONECT    1    2    2   46   47
CONECT    2    3   43
CONECT    3    4   48   49
CONECT    4    5   50   51
CONECT    5    6    7   52
CONECT    6   53   54   55
CONECT    7    8   41   56
CONECT    8    9   57   58
CONECT    9   10   59   60
CONECT   10   11   12   41
CONECT   11   61   62   63
CONECT   12   13   38   64
CONECT   13   14   65   66
CONECT   14   15   67   68
CONECT   15   16   36   69
CONECT   16   17   18   19
CONECT   17   70   71   72
CONECT   18   73   74   75
CONECT   19   20   34   76
CONECT   20   21
CONECT   21   22   22   23
CONECT   23   24   24   77
CONECT   24   25   78
CONECT   25   26   26   33
CONECT   26   27   79
CONECT   27   28   28   80
CONECT   28   29   30
CONECT   29   81
CONECT   30   31   33   33
CONECT   31   32
CONECT   32   82   83   84
CONECT   33   85
CONECT   34   35   86   87
CONECT   35   36   88   89
CONECT   36   37   38
CONECT   37   38   90   91
CONECT   38   39
CONECT   39   40   92   93
CONECT   40   41   94   95
CONECT   41   42
CONECT   42   96   97   98
CONECT   43   44   45   99
CONECT   44  100  101  102
CONECT   45  103  104  105
END

HMDB0035121
     RDKit          3D
Oryzanol C
105110  0  0  0  0  0  0  0  0999 V2000
   -9.5355   -0.7649    0.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4134   -0.0340    0.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0969   -0.6764    0.5592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4732   -0.2023    1.8554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1589   -0.8075    2.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3310   -2.3170    2.2773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8892   -0.2388    1.8812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7639   -1.1713    2.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9138   -1.5035    1.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5360   -0.9003   -0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4499   -1.8768   -0.7431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5861   -0.4404   -1.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9698   -1.6630   -1.7254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4877   -1.8762   -1.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3312   -0.6837   -1.6325 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7084   -0.8917   -1.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4851   -1.0629    0.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2063   -2.2164   -1.6497 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6223    0.1443   -1.4550 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8972    0.2527   -0.9568 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0844    0.1410   -1.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9490   -0.0948   -2.8190 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3839    0.2768   -0.9523 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5217    0.5167    0.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7638    0.6688    1.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7621    0.9134    2.4049 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9258    1.0663    3.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1321    0.9672    2.4543 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2979    1.1202    3.1758 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1745    0.7248    1.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3819    0.6325    0.4634 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5213    0.3883   -0.9221 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9639    0.5795    0.4281 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0203    1.5126   -1.4729 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7636    1.5215   -0.6862 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7082    0.6040   -1.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1667    1.2509   -2.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6828    0.6548   -0.8627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2445    1.6706    0.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1068    1.1189    1.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3022    0.2403    0.6431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0226    1.0837   -0.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5550    1.4387    0.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9982    1.8333   -0.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7304    1.9593   -0.9826 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5052   -0.3204    0.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4427   -1.8296    0.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4526   -0.3508   -0.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1509   -1.7789    0.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2774   -0.4767    2.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4799    0.9107    1.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2322   -0.6425    3.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4441   -2.5337    2.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8166   -2.8939    1.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0168   -2.7555    3.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7779    0.6616    2.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1643   -0.7623    3.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1759   -2.1243    2.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8660   -2.6176    0.9978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8482   -1.2212    1.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3513   -1.8602   -1.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2094   -2.8980   -0.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5130   -1.7179   -0.5250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3150   -0.0847   -1.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0195   -1.6343   -2.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4945   -2.5960   -1.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7973   -2.7282   -2.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5271   -2.2954   -0.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5078   -0.5948   -2.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4503   -0.8338    0.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6702   -2.1538    0.6993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1435   -0.4837    1.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6577   -3.0810   -1.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9427   -2.2538   -2.7279 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2645   -2.3734   -1.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8198   -0.0870   -2.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2930    0.1762   -1.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5883    0.6134    0.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8288    0.9953    2.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9066    1.2584    4.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2561    1.2953    4.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5568    0.7053   -1.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4181   -0.6822   -1.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8379    1.0244   -1.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0543    0.3893   -0.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7092    2.2930   -1.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7781    1.8764   -2.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9533    1.4585    0.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3477    2.5744   -0.7792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2932    2.3280   -2.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3776    0.7124   -3.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3217    2.0390    0.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5432    2.6211   -0.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6276    1.9540    1.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5206    0.6054    1.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3007    1.7572   -0.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7141    1.7496    0.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4729    0.5573   -1.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2062    1.9784    1.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0171    2.9360   -0.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6709    1.5768    0.7480 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2756    1.3921   -1.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8195    2.5031   -0.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4541    1.1589   -1.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3065    2.7045   -1.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 30 33  2  0
 19 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
  2 43  1  0
 43 44  1  0
 43 45  1  0
 41  7  1  0
 41 10  1  0
 38 12  1  0
 36 15  1  0
 33 25  1  0
 38 36  1  0
  1 46  1  0
  1 47  1  0
  3 48  1  0
  3 49  1  0
  4 50  1  0
  4 51  1  0
  5 52  1  0
  6 53  1  0
  6 54  1  0
  6 55  1  0
  7 56  1  0
  8 57  1  0
  8 58  1  0
  9 59  1  0
  9 60  1  0
 11 61  1  0
 11 62  1  0
 11 63  1  0
 12 64  1  0
 13 65  1  0
 13 66  1  0
 14 67  1  0
 14 68  1  0
 15 69  1  0
 17 70  1  0
 17 71  1  0
 17 72  1  0
 18 73  1  0
 18 74  1  0
 18 75  1  0
 19 76  1  0
 23 77  1  0
 24 78  1  0
 26 79  1  0
 27 80  1  0
 29 81  1  0
 32 82  1  0
 32 83  1  0
 32 84  1  0
 33 85  1  0
 34 86  1  0
 34 87  1  0
 35 88  1  0
 35 89  1  0
 37 90  1  0
 37 91  1  0
 39 92  1  0
 39 93  1  0
 40 94  1  0
 40 95  1  0
 42 96  1  0
 42 97  1  0
 42 98  1  0
 43 99  1  0
 44100  1  0
 44101  1  0
 44102  1  0
 45103  1  0
 45104  1  0
 45105  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
7,7,12,16-Tetramethyl-15-(6-methyl-5-methylideneheptan-2-yl)pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid	Generator

Chemical Formula

C₄₁H₆₀O₄

Average Molecular Weight

616.9127

Monoisotopic Molecular Weight

616.449160408

IUPAC Name

7,7,12,16-tetramethyl-15-(6-methyl-5-methylideneheptan-2-yl)pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Traditional Name

7,7,12,16-tetramethyl-15-(6-methyl-5-methylideneheptan-2-yl)pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=CC(\C=C\C(=O)OC2CCC34CC33CCC5(C)C(CCC5(C)C3CCC4C2(C)C)C(C)CCC(=C)C(C)C)=C1

InChI Identifier

InChI=1S/C41H60O4/c1-26(2)27(3)10-11-28(4)30-18-20-39(8)34-16-15-33-37(5,6)35(19-21-40(33)25-41(34,40)23-22-38(30,39)7)45-36(43)17-13-29-12-14-31(42)32(24-29)44-9/h12-14,17,24,26,28,30,33-35,42H,3,10-11,15-16,18-23,25H2,1-2,4-9H3/b17-13+

InChI Key

JBSUVXVGZSMGDJ-GHRIWEEISA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Cycloartanols and derivatives

Direct Parent

Cycloartanols and derivatives

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0035121)
Cell membrane (HMDB: HMDB0035121)

Biofluid or Excreta

Urine (HMDB: HMDB0035121)

Tissue substructure

Hepatic tissue (HMDB: HMDB0035121)

Cellular substructure

Extracellular (HMDB: HMDB0035121)
Membrane (HMDB: HMDB0035121)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035121)

Source

Endogenous

Endogenous (HMDB: HMDB0035121)

Animal

Animal (HMDB: HMDB0035121)

Exogenous

Food

Food (HMDB: HMDB0035121)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0035121)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0035121)

Cellular process

Cell signaling (HMDB: HMDB0035121)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0035121)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0035121)

Nutrient

Nutrient (HMDB: HMDB0035121)

Molecular messenger

Signaling molecule (HMDB: HMDB0035121)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035121)

Emulsifier (HMDB: HMDB0035121)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	193 - 194 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	3.6e-05 g/L	ALOGPS
logP	8.04	ALOGPS
logP	10.47	ChemAxon
logS	-7.2	ALOGPS
pKa (Strongest Acidic)	9.87	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	55.76 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	183.52 m³·mol⁻¹	ChemAxon
Polarizability	76.07 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	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
DeepCCS	[M-2H]-	288.918	30932474
DeepCCS	[M+Na]+	263.631	30932474
AllCCS	[M+H]+	261.9	32859911
AllCCS	[M+H-H2O]+	261.0	32859911
AllCCS	[M+NH4]+	262.7	32859911
AllCCS	[M+Na]+	262.9	32859911
AllCCS	[M-H]-	236.0	32859911
AllCCS	[M+Na-2H]-	240.1	32859911
AllCCS	[M+HCOO]-	244.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Oryzanol C	COC1=C(O)C=CC(\C=C\C(=O)OC2CCC34CC33CCC5(C)C(CCC5(C)C3CCC4C2(C)C)C(C)CCC(=C)C(C)C)=C1	4184.5	Standard polar	33892256
Oryzanol C	COC1=C(O)C=CC(\C=C\C(=O)OC2CCC34CC33CCC5(C)C(CCC5(C)C3CCC4C2(C)C)C(C)CCC(=C)C(C)C)=C1	4480.3	Standard non polar	33892256
Oryzanol C	COC1=C(O)C=CC(\C=C\C(=O)OC2CCC34CC33CCC5(C)C(CCC5(C)C3CCC4C2(C)C)C(C)CCC(=C)C(C)C)=C1	4883.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Oryzanol C,1TMS,isomer #1	C=C(CCC(C)C1CCC2(C)C3CCC4C(C)(C)C(OC(=O)/C=C/C5=CC=C(O[Si](C)(C)C)C(OC)=C5)CCC45CC35CCC12C)C(C)C	4891.4	Semi standard non polar	33892256
Oryzanol C,1TBDMS,isomer #1	C=C(CCC(C)C1CCC2(C)C3CCC4C(C)(C)C(OC(=O)/C=C/C5=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C5)CCC45CC35CCC12C)C(C)C	5119.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Oryzanol C GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-3724398000-717d693c384f631d1063	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oryzanol C GC-MS (1 TMS) - 70eV, Positive	splash10-00di-3030119000-18438505e8482b35dc12	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oryzanol C GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oryzanol C GC-MS ("Oryzanol C,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-11-02	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 - Oryzanol C 10V, Positive-QTOF	splash10-016r-1700759000-c18d1a0e51d1f57ceb28	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oryzanol C 20V, Positive-QTOF	splash10-0059-4904621000-bbf4d9dd579210f122ef	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oryzanol C 40V, Positive-QTOF	splash10-053r-5319311000-e0d16c3feeed07befe8e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oryzanol C 10V, Negative-QTOF	splash10-014i-0200509000-f99d6d664ee5ba8b1190	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oryzanol C 20V, Negative-QTOF	splash10-000i-0600912000-af990366e6122d5b5ba1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oryzanol C 40V, Negative-QTOF	splash10-00g0-1400900000-9f8e345c823b189d07a9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oryzanol C 10V, Negative-QTOF	splash10-014i-0000009000-b0a9489b35419d81fa63	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oryzanol C 20V, Negative-QTOF	splash10-02ms-0900488000-be35cb61957a5118db7c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oryzanol C 40V, Negative-QTOF	splash10-03kc-0400094000-a420c97d70ebf50b1968	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oryzanol C 10V, Positive-QTOF	splash10-001j-9133101000-c61f55a2517dd12dd640	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oryzanol C 20V, Positive-QTOF	splash10-0536-9200200000-b00103afca14affc80bd	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oryzanol C 40V, Positive-QTOF	splash10-00lu-9310000000-09d80fd189828c3d7dd9	2021-09-22	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

FDB013754

KNApSAcK ID

Not Available

Chemspider ID

14163670

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Γ-Oryzanol

METLIN ID

Not Available

PubChem Compound

12313783

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Oryzanol C (HMDB0035121)

MOL for HMDB0035121 (Oryzanol C)

3D MOL for HMDB0035121 (Oryzanol C)

3D SDF for HMDB0035121 (Oryzanol C)

3D-SDF for HMDB0035121 (Oryzanol C)

PDB for HMDB0035121 (Oryzanol C)

3D PDB for HMDB0035121 (Oryzanol C)

SMILES for HMDB0035121 (Oryzanol C)

INCHI for HMDB0035121 (Oryzanol C)

Structure for HMDB0035121 (Oryzanol C)

3D Structure for HMDB0035121 (Oryzanol C)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra