Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 21:02:01 UTC

Update Date

2021-09-23 21:02:01 UTC

HMDB ID

HMDB0302834

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Oryzanol B

Description

Oryzanol B, also known as gamma-oryzanol, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a significant number of articles have been published on Oryzanol B.

Structure

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


  Mrv1533007131513452D          

 52 57  0  0  1  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
    2.6879    0.6790    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
    4.3024    1.4116    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
    3.6195    0.9486    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
    1.0636    0.3886    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
    1.8758    0.5338    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  2  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  2  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  1  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    1.5048    0.0000 C   0  0  1  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  1  0  0  0  0  0  0  0  0  0
    2.1561    1.3097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8121    1.7952    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6242    1.9404    0.0000 C   0  0  2  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
   -3.2197    3.2517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2485    1.0691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0857    3.5067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8833    2.0486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4364    2.0856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0924    0.7289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  1  0  0  0  0
 15 12  2  0  0  0  0
 16 14  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  6  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 14  1  0  0  0  0
 30 28  1  1  0  0  0
 31 15  1  0  0  0  0
 32 24  1  0  0  0  0
 32 31  2  0  0  0  0
 33 18  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  1  0  0  0
 38 22  1  0  0  0  0
 38 30  1  0  0  0  0
 38 34  1  0  0  0  0
 39  8  1  1  0  0  0
 39 20  1  0  0  0  0
 39 34  1  0  0  0  0
 40 21  1  0  0  0  0
 40 25  1  1  0  0  0
 40 33  1  0  0  0  0
 41 23  1  0  0  0  0
 41 25  1  1  0  0  0
 41 39  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
 35 45  1  1  0  0  0
 45 36  1  0  0  0  0
 46 13  1  0  0  0  0
 47 17  1  0  0  0  0
 28 48  1  1  0  0  0
 30 49  1  6  0  0  0
 33 50  1  6  0  0  0
 51 34  1  0  0  0  0
 35 52  1  6  0  0  0
M  END

HMDB0302834
     RDKit          3D
Oryzanol B
105110  0  0  0  0  0  0  0  0999 V2000
   -9.4837    0.4849    0.8316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6489    0.7868   -0.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4207    1.5580    0.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1039    0.9046   -0.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7974   -0.1851    0.7796 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7579   -1.3293    0.6719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4186   -0.7779    0.7300 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0776   -1.3329   -0.6145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7783   -0.6840   -1.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5642    0.5068   -0.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1179    0.8721    0.0076 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0731    2.3718    0.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5685    0.8079   -1.4062 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9208    0.7573   -1.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3363   -0.5392   -0.7661 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7056   -0.9508   -1.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6637   -1.9841   -2.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4669    0.2293   -1.6996 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5472   -1.5108   -0.0039 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8787   -0.9796   -0.0329 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0047   -1.7327   -0.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9134   -2.9725   -0.2350 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3151   -1.0352   -0.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4311   -1.6924   -0.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7105   -1.0524   -0.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8684   -1.8319   -0.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1194   -1.2548   -0.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2738    0.1134   -0.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5519    0.6735   -0.3585 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1424    0.8781   -0.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2653    2.2531   -0.1280 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1194    3.0740   -0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8683    0.3023   -0.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0661   -1.2861    1.4020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5581   -1.5675    1.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9862   -0.3584    0.6683 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0085    0.9344    1.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2936    0.1830    1.0093 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0678   -0.1468    2.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2985   -0.8801    1.8660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2742    0.0782    1.1378 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5797    1.1358    2.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9900    0.3890   -1.5331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2434    1.7210   -2.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3119   -0.3423   -1.5843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3169    0.7846    1.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3724   -0.0799    0.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5015    2.5232   -0.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4628    2.0177    1.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3566    1.7264   -0.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1305    0.5127   -1.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9293    0.1569    1.8709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5129   -1.3710    1.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2852   -1.3982   -0.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2094   -2.3249    0.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5071   -1.6786    1.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9548   -2.4393   -0.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9129   -1.1152   -1.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9722   -1.4187   -0.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9427   -0.3473   -2.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0483    1.3663   -0.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0497    2.8582    0.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6975    2.5351    1.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3519    2.8938   -0.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9391   -0.0579   -1.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8907    1.7136   -1.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4566    1.6290   -1.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1855    0.5916   -2.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5978   -1.3001   -1.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1971   -2.9047   -1.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9821   -1.6713   -3.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6715   -2.2543   -2.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311    1.1227   -1.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1994    0.3683   -2.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5457   -0.1086   -1.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6915   -2.6289   -0.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3188    0.0310   -0.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3775   -2.7772   -0.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7485   -2.9080   -0.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9977   -1.8634   -0.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3557    0.0699   -0.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4349    4.1278    0.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5280    3.0461   -0.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4860    2.7403    0.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0282    0.9840   -0.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6068   -1.9388    2.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2225   -0.2444    1.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3557   -2.5100    0.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2702   -1.6152    2.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2037    1.9008    0.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3745    0.9205    2.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5059   -0.7772    2.9721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2519    0.8096    2.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0118   -1.6839    1.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8309   -1.2513    2.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5666    1.6284    2.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8455    1.9384    2.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6153    0.7124    3.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1934   -0.1330   -2.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2910    2.2285   -2.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8525    1.5500   -3.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8622    2.3535   -1.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2930   -1.2782   -1.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1469    0.2784   -1.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5077   -0.6290   -2.6452 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
 11 12  1  1
 11 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
 36 35  1  1
 36 37  1  0
 38 37  1  1
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  1
  2 43  1  0
 43 44  1  0
 43 45  1  0
 41  7  1  0
 41 10  1  0
 38 11  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  1
  6 53  1  0
  6 54  1  0
  6 55  1  0
  7 56  1  1
  8 57  1  0
  8 58  1  0
  9 59  1  0
  9 60  1  0
 10 61  1  0
 12 62  1  0
 12 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  6
 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  6
 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


  Mrv1533007131513452D          

 52 57  0  0  1  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
    2.6879    0.6790    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
    4.3024    1.4116    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
    3.6195    0.9486    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
    1.0636    0.3886    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
    1.8758    0.5338    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  2  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  2  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  1  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    1.5048    0.0000 C   0  0  1  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  1  0  0  0  0  0  0  0  0  0
    2.1561    1.3097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8121    1.7952    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6242    1.9404    0.0000 C   0  0  2  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
   -3.2197    3.2517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2485    1.0691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0857    3.5067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8833    2.0486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4364    2.0856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0924    0.7289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  1  0  0  0  0
 15 12  2  0  0  0  0
 16 14  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  6  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 14  1  0  0  0  0
 30 28  1  1  0  0  0
 31 15  1  0  0  0  0
 32 24  1  0  0  0  0
 32 31  2  0  0  0  0
 33 18  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  1  0  0  0
 38 22  1  0  0  0  0
 38 30  1  0  0  0  0
 38 34  1  0  0  0  0
 39  8  1  1  0  0  0
 39 20  1  0  0  0  0
 39 34  1  0  0  0  0
 40 21  1  0  0  0  0
 40 25  1  1  0  0  0
 40 33  1  0  0  0  0
 41 23  1  0  0  0  0
 41 25  1  1  0  0  0
 41 39  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
 35 45  1  1  0  0  0
 45 36  1  0  0  0  0
 46 13  1  0  0  0  0
 47 17  1  0  0  0  0
 28 48  1  1  0  0  0
 30 49  1  6  0  0  0
 33 50  1  6  0  0  0
 51 34  1  0  0  0  0
 35 52  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0302834

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]\C(=C(\[H])C1=CC(OC)=C(O)C=C1)C(=O)O[C@@]1([H])CC[C@]23C[C@]22CC[C@]4(C)[C@]([H])(CCC4([H])[C@]2(C)CC[C@@]3([H])C1(C)C)[C@]([H])(C)CCC(=C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C41H60O4/c1-26(2)27(3)10-11-28(4)30-14-16-34-38(30,7)22-23-41-25-40(41)21-19-35(37(5,6)33(40)18-20-39(34,41)8)45-36(43)17-13-29-12-15-31(42)32(24-29)44-9/h12-13,15,17,24,26,28,30,33-35,42H,3,10-11,14,16,18-23,25H2,1-2,4-9H3/b17-13+/t28-,30-,33+,34?,35+,38-,39+,40-,41+/m1/s1

> <INCHI_KEY>
ZIWPYEIAPMTNTE-WTHHACQLSA-N

> <FORMULA>
C41H60O4

> <MOLECULAR_WEIGHT>
616.927

> <EXACT_MASS>
616.449160412

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
105

> <JCHEM_AVERAGE_POLARIZABILITY>
76.00414354788474

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3R,6S,8R,11S,15R,16R)-7,7,11,16-tetramethyl-15-[(2R)-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>
8.09

> <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>
9.867760967411222

> <JCHEM_PKA_STRONGEST_BASIC>
-4.8888152455581215

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
183.52110000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.55e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,6S,8R,11S,15R,16R)-7,7,11,16-tetramethyl-15-[(2R)-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

$$$$

HMDB0302834
     RDKit          3D
Oryzanol B
105110  0  0  0  0  0  0  0  0999 V2000
   -9.4837    0.4849    0.8316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6489    0.7868   -0.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4207    1.5580    0.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1039    0.9046   -0.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7974   -0.1851    0.7796 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7579   -1.3293    0.6719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4186   -0.7779    0.7300 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0776   -1.3329   -0.6145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7783   -0.6840   -1.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5642    0.5068   -0.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1179    0.8721    0.0076 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0731    2.3718    0.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5685    0.8079   -1.4062 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9208    0.7573   -1.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3363   -0.5392   -0.7661 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7056   -0.9508   -1.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6637   -1.9841   -2.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4669    0.2293   -1.6996 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5472   -1.5108   -0.0039 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8787   -0.9796   -0.0329 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0047   -1.7327   -0.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9134   -2.9725   -0.2350 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3151   -1.0352   -0.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4311   -1.6924   -0.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7105   -1.0524   -0.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8684   -1.8319   -0.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1194   -1.2548   -0.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2738    0.1134   -0.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5519    0.6735   -0.3585 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1424    0.8781   -0.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2653    2.2531   -0.1280 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1194    3.0740   -0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8683    0.3023   -0.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0661   -1.2861    1.4020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5581   -1.5675    1.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9862   -0.3584    0.6683 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0085    0.9344    1.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2936    0.1830    1.0093 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0678   -0.1468    2.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2985   -0.8801    1.8660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2742    0.0782    1.1378 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5797    1.1358    2.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9900    0.3890   -1.5331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2434    1.7210   -2.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3119   -0.3423   -1.5843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3169    0.7846    1.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3724   -0.0799    0.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5015    2.5232   -0.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4628    2.0177    1.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3566    1.7264   -0.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1305    0.5127   -1.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9293    0.1569    1.8709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5129   -1.3710    1.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2852   -1.3982   -0.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2094   -2.3249    0.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5071   -1.6786    1.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9548   -2.4393   -0.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9129   -1.1152   -1.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9722   -1.4187   -0.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9427   -0.3473   -2.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0483    1.3663   -0.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0497    2.8582    0.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6975    2.5351    1.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3519    2.8938   -0.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9391   -0.0579   -1.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8907    1.7136   -1.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4566    1.6290   -1.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1855    0.5916   -2.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5978   -1.3001   -1.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1971   -2.9047   -1.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9821   -1.6713   -3.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6715   -2.2543   -2.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311    1.1227   -1.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1994    0.3683   -2.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5457   -0.1086   -1.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6915   -2.6289   -0.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3188    0.0310   -0.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3775   -2.7772   -0.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7485   -2.9080   -0.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9977   -1.8634   -0.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3557    0.0699   -0.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4349    4.1278    0.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5280    3.0461   -0.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4860    2.7403    0.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0282    0.9840   -0.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6068   -1.9388    2.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2225   -0.2444    1.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3557   -2.5100    0.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2702   -1.6152    2.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2037    1.9008    0.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3745    0.9205    2.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5059   -0.7772    2.9721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2519    0.8096    2.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0118   -1.6839    1.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8309   -1.2513    2.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5666    1.6284    2.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8455    1.9384    2.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6153    0.7124    3.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1934   -0.1330   -2.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2910    2.2285   -2.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8525    1.5500   -3.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8622    2.3535   -1.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2930   -1.2782   -1.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1469    0.2784   -1.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5077   -0.6290   -2.6452 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
 11 12  1  1
 11 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
 36 35  1  1
 36 37  1  0
 38 37  1  1
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  1
  2 43  1  0
 43 44  1  0
 43 45  1  0
 41  7  1  0
 41 10  1  0
 38 11  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  1
  6 53  1  0
  6 54  1  0
  6 55  1  0
  7 56  1  1
  8 57  1  0
  8 58  1  0
  9 59  1  0
  9 60  1  0
 10 61  1  0
 12 62  1  0
 12 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  6
 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  6
 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                                 13-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUL-15         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       6.736   5.550   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.017   1.267   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       8.031   2.635   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -10.558   5.257   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.756   1.771   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       1.985   0.725   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       3.501   0.996   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      -8.573   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       5.541   2.716   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       4.025   2.445   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
HETATM   46  H   UNK     0      -6.010   6.070   0.000  0.00  0.00           H+0
HETATM   47  H   UNK     0      -6.064   1.996   0.000  0.00  0.00           H+0
HETATM   48  H   UNK     0       9.493   6.546   0.000  0.00  0.00           H+0
HETATM   49  H   UNK     0       9.115   3.824   0.000  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.000   3.080   0.000  0.00  0.00           H+0
HETATM   51  H   UNK     0       4.548   3.893   0.000  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.039   1.361   0.000  0.00  0.00           H+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   15   29                                                       
CONECT   13   17   29   46                                                  
CONECT   14   16   30                                                       
CONECT   15   12   31                                                       
CONECT   16   14   34                                                       
CONECT   17   13   36   47                                                  
CONECT   18   20   33                                                       
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   48                                             
CONECT   29   12   13   24                                                  
CONECT   30   14   28   38   49                                             
CONECT   31   15   32   42                                                  
CONECT   32   24   31   44                                                  
CONECT   33   18   37   40   50                                             
CONECT   34   16   38   39   51                                             
CONECT   35   19   37   45   52                                             
CONECT   36   17   43   45                                                  
CONECT   37    5    6   33   35                                             
CONECT   38    7   22   30   34                                             
CONECT   39    8   20   34   41                                             
CONECT   40   21   25   33   41                                             
CONECT   41   23   25   39   40                                             
CONECT   42   31                                                            
CONECT   43   36                                                            
CONECT   44    9   32                                                       
CONECT   45   35   36                                                       
CONECT   46   13                                                            
CONECT   47   17                                                            
CONECT   48   28                                                            
CONECT   49   30                                                            
CONECT   50   33                                                            
CONECT   51   34                                                            
CONECT   52   35                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  114    0
END

COMPND    HMDB0302834
HETATM    1  C1  UNL     1      -9.484   0.485   0.832  1.00  0.00           C  
HETATM    2  C2  UNL     1      -8.649   0.787  -0.139  1.00  0.00           C  
HETATM    3  C3  UNL     1      -7.421   1.558   0.111  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.104   0.905  -0.106  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.797  -0.185   0.780  1.00  0.00           C  
HETATM    6  C6  UNL     1      -6.758  -1.329   0.672  1.00  0.00           C  
HETATM    7  C7  UNL     1      -4.419  -0.778   0.730  1.00  0.00           C  
HETATM    8  C8  UNL     1      -4.078  -1.333  -0.615  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.778  -0.684  -1.042  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.564   0.507  -0.091  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.118   0.872   0.008  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.073   2.372   0.350  1.00  0.00           C  
HETATM   13  C13 UNL     1      -0.569   0.808  -1.406  1.00  0.00           C  
HETATM   14  C14 UNL     1       0.921   0.757  -1.470  1.00  0.00           C  
HETATM   15  C15 UNL     1       1.336  -0.539  -0.766  1.00  0.00           C  
HETATM   16  C16 UNL     1       2.706  -0.951  -1.072  1.00  0.00           C  
HETATM   17  C17 UNL     1       2.664  -1.984  -2.215  1.00  0.00           C  
HETATM   18  C18 UNL     1       3.467   0.229  -1.700  1.00  0.00           C  
HETATM   19  C19 UNL     1       3.547  -1.511  -0.004  1.00  0.00           C  
HETATM   20  O1  UNL     1       4.879  -0.980  -0.033  1.00  0.00           O  
HETATM   21  C20 UNL     1       6.005  -1.733  -0.147  1.00  0.00           C  
HETATM   22  O2  UNL     1       5.913  -2.973  -0.235  1.00  0.00           O  
HETATM   23  C21 UNL     1       7.315  -1.035  -0.163  1.00  0.00           C  
HETATM   24  C22 UNL     1       8.431  -1.692  -0.269  1.00  0.00           C  
HETATM   25  C23 UNL     1       9.710  -1.052  -0.288  1.00  0.00           C  
HETATM   26  C24 UNL     1      10.868  -1.832  -0.403  1.00  0.00           C  
HETATM   27  C25 UNL     1      12.119  -1.255  -0.425  1.00  0.00           C  
HETATM   28  C26 UNL     1      12.274   0.113  -0.334  1.00  0.00           C  
HETATM   29  O3  UNL     1      13.552   0.673  -0.359  1.00  0.00           O  
HETATM   30  C27 UNL     1      11.142   0.878  -0.221  1.00  0.00           C  
HETATM   31  O4  UNL     1      11.265   2.253  -0.128  1.00  0.00           O  
HETATM   32  C28 UNL     1      10.119   3.074  -0.011  1.00  0.00           C  
HETATM   33  C29 UNL     1       9.868   0.302  -0.198  1.00  0.00           C  
HETATM   34  C30 UNL     1       3.066  -1.286   1.402  1.00  0.00           C  
HETATM   35  C31 UNL     1       1.558  -1.567   1.410  1.00  0.00           C  
HETATM   36  C32 UNL     1       0.986  -0.358   0.668  1.00  0.00           C  
HETATM   37  C33 UNL     1       1.008   0.934   1.355  1.00  0.00           C  
HETATM   38  C34 UNL     1      -0.294   0.183   1.009  1.00  0.00           C  
HETATM   39  C35 UNL     1      -1.068  -0.147   2.254  1.00  0.00           C  
HETATM   40  C36 UNL     1      -2.298  -0.880   1.866  1.00  0.00           C  
HETATM   41  C37 UNL     1      -3.274   0.078   1.138  1.00  0.00           C  
HETATM   42  C38 UNL     1      -3.580   1.136   2.148  1.00  0.00           C  
HETATM   43  C39 UNL     1      -8.990   0.389  -1.533  1.00  0.00           C  
HETATM   44  C40 UNL     1      -9.243   1.721  -2.270  1.00  0.00           C  
HETATM   45  C41 UNL     1     -10.312  -0.342  -1.584  1.00  0.00           C  
HETATM   46  H1  UNL     1      -9.317   0.785   1.865  1.00  0.00           H  
HETATM   47  H2  UNL     1     -10.372  -0.080   0.621  1.00  0.00           H  
HETATM   48  H3  UNL     1      -7.502   2.523  -0.510  1.00  0.00           H  
HETATM   49  H4  UNL     1      -7.463   2.018   1.165  1.00  0.00           H  
HETATM   50  H5  UNL     1      -5.357   1.726  -0.192  1.00  0.00           H  
HETATM   51  H6  UNL     1      -6.130   0.513  -1.189  1.00  0.00           H  
HETATM   52  H7  UNL     1      -5.929   0.157   1.871  1.00  0.00           H  
HETATM   53  H8  UNL     1      -7.513  -1.371   1.498  1.00  0.00           H  
HETATM   54  H9  UNL     1      -7.285  -1.398  -0.289  1.00  0.00           H  
HETATM   55  H10 UNL     1      -6.209  -2.325   0.729  1.00  0.00           H  
HETATM   56  H11 UNL     1      -4.507  -1.679   1.417  1.00  0.00           H  
HETATM   57  H12 UNL     1      -3.955  -2.439  -0.630  1.00  0.00           H  
HETATM   58  H13 UNL     1      -4.913  -1.115  -1.305  1.00  0.00           H  
HETATM   59  H14 UNL     1      -1.972  -1.419  -0.910  1.00  0.00           H  
HETATM   60  H15 UNL     1      -2.943  -0.347  -2.085  1.00  0.00           H  
HETATM   61  H16 UNL     1      -3.048   1.366  -0.624  1.00  0.00           H  
HETATM   62  H17 UNL     1      -2.050   2.858   0.146  1.00  0.00           H  
HETATM   63  H18 UNL     1      -0.698   2.535   1.381  1.00  0.00           H  
HETATM   64  H19 UNL     1      -0.352   2.894  -0.323  1.00  0.00           H  
HETATM   65  H20 UNL     1      -0.939  -0.058  -1.988  1.00  0.00           H  
HETATM   66  H21 UNL     1      -0.891   1.714  -1.996  1.00  0.00           H  
HETATM   67  H22 UNL     1       1.457   1.629  -1.136  1.00  0.00           H  
HETATM   68  H23 UNL     1       1.185   0.592  -2.545  1.00  0.00           H  
HETATM   69  H24 UNL     1       0.598  -1.300  -1.165  1.00  0.00           H  
HETATM   70  H25 UNL     1       2.197  -2.905  -1.756  1.00  0.00           H  
HETATM   71  H26 UNL     1       1.982  -1.671  -3.010  1.00  0.00           H  
HETATM   72  H27 UNL     1       3.672  -2.254  -2.530  1.00  0.00           H  
HETATM   73  H28 UNL     1       3.431   1.123  -1.081  1.00  0.00           H  
HETATM   74  H29 UNL     1       3.199   0.368  -2.757  1.00  0.00           H  
HETATM   75  H30 UNL     1       4.546  -0.109  -1.714  1.00  0.00           H  
HETATM   76  H31 UNL     1       3.692  -2.629  -0.096  1.00  0.00           H  
HETATM   77  H32 UNL     1       7.319   0.031  -0.084  1.00  0.00           H  
HETATM   78  H33 UNL     1       8.377  -2.777  -0.347  1.00  0.00           H  
HETATM   79  H34 UNL     1      10.748  -2.908  -0.475  1.00  0.00           H  
HETATM   80  H35 UNL     1      12.998  -1.863  -0.514  1.00  0.00           H  
HETATM   81  H36 UNL     1      14.356   0.070  -0.443  1.00  0.00           H  
HETATM   82  H37 UNL     1      10.435   4.128   0.104  1.00  0.00           H  
HETATM   83  H38 UNL     1       9.528   3.046  -0.967  1.00  0.00           H  
HETATM   84  H39 UNL     1       9.486   2.740   0.843  1.00  0.00           H  
HETATM   85  H40 UNL     1       9.028   0.984  -0.106  1.00  0.00           H  
HETATM   86  H41 UNL     1       3.607  -1.939   2.089  1.00  0.00           H  
HETATM   87  H42 UNL     1       3.223  -0.244   1.690  1.00  0.00           H  
HETATM   88  H43 UNL     1       1.356  -2.510   0.852  1.00  0.00           H  
HETATM   89  H44 UNL     1       1.270  -1.615   2.458  1.00  0.00           H  
HETATM   90  H45 UNL     1       1.204   1.901   0.865  1.00  0.00           H  
HETATM   91  H46 UNL     1       1.374   0.920   2.403  1.00  0.00           H  
HETATM   92  H47 UNL     1      -0.506  -0.777   2.972  1.00  0.00           H  
HETATM   93  H48 UNL     1      -1.252   0.810   2.782  1.00  0.00           H  
HETATM   94  H49 UNL     1      -2.012  -1.684   1.150  1.00  0.00           H  
HETATM   95  H50 UNL     1      -2.831  -1.251   2.745  1.00  0.00           H  
HETATM   96  H51 UNL     1      -4.567   1.628   2.039  1.00  0.00           H  
HETATM   97  H52 UNL     1      -2.845   1.938   2.204  1.00  0.00           H  
HETATM   98  H53 UNL     1      -3.615   0.712   3.200  1.00  0.00           H  
HETATM   99  H54 UNL     1      -8.193  -0.133  -2.064  1.00  0.00           H  
HETATM  100  H55 UNL     1      -8.291   2.229  -2.464  1.00  0.00           H  
HETATM  101  H56 UNL     1      -9.852   1.550  -3.172  1.00  0.00           H  
HETATM  102  H57 UNL     1      -9.862   2.353  -1.588  1.00  0.00           H  
HETATM  103  H58 UNL     1     -10.293  -1.278  -1.002  1.00  0.00           H  
HETATM  104  H59 UNL     1     -11.147   0.278  -1.210  1.00  0.00           H  
HETATM  105  H60 UNL     1     -10.508  -0.629  -2.645  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   41   61
CONECT   11   12   13   38
CONECT   12   62   63   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

HMDB0302834
     RDKit          3D
Oryzanol B
105110  0  0  0  0  0  0  0  0999 V2000
   -9.4837    0.4849    0.8316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6489    0.7868   -0.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4207    1.5580    0.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1039    0.9046   -0.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7974   -0.1851    0.7796 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7579   -1.3293    0.6719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4186   -0.7779    0.7300 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0776   -1.3329   -0.6145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7783   -0.6840   -1.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5642    0.5068   -0.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1179    0.8721    0.0076 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0731    2.3718    0.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5685    0.8079   -1.4062 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9208    0.7573   -1.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3363   -0.5392   -0.7661 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7056   -0.9508   -1.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6637   -1.9841   -2.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4669    0.2293   -1.6996 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5472   -1.5108   -0.0039 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8787   -0.9796   -0.0329 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0047   -1.7327   -0.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9134   -2.9725   -0.2350 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3151   -1.0352   -0.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4311   -1.6924   -0.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7105   -1.0524   -0.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8684   -1.8319   -0.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1194   -1.2548   -0.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2738    0.1134   -0.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5519    0.6735   -0.3585 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1424    0.8781   -0.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2653    2.2531   -0.1280 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1194    3.0740   -0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8683    0.3023   -0.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0661   -1.2861    1.4020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5581   -1.5675    1.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9862   -0.3584    0.6683 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0085    0.9344    1.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2936    0.1830    1.0093 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0678   -0.1468    2.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2985   -0.8801    1.8660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2742    0.0782    1.1378 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5797    1.1358    2.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9900    0.3890   -1.5331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2434    1.7210   -2.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3119   -0.3423   -1.5843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3169    0.7846    1.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3724   -0.0799    0.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5015    2.5232   -0.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4628    2.0177    1.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3566    1.7264   -0.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1305    0.5127   -1.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9293    0.1569    1.8709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5129   -1.3710    1.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2852   -1.3982   -0.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2094   -2.3249    0.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5071   -1.6786    1.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9548   -2.4393   -0.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9129   -1.1152   -1.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9722   -1.4187   -0.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9427   -0.3473   -2.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0483    1.3663   -0.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0497    2.8582    0.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6975    2.5351    1.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3519    2.8938   -0.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9391   -0.0579   -1.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8907    1.7136   -1.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4566    1.6290   -1.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1855    0.5916   -2.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5978   -1.3001   -1.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1971   -2.9047   -1.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9821   -1.6713   -3.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6715   -2.2543   -2.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311    1.1227   -1.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1994    0.3683   -2.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5457   -0.1086   -1.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6915   -2.6289   -0.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3188    0.0310   -0.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3775   -2.7772   -0.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7485   -2.9080   -0.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9977   -1.8634   -0.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3557    0.0699   -0.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4349    4.1278    0.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5280    3.0461   -0.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4860    2.7403    0.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0282    0.9840   -0.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6068   -1.9388    2.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2225   -0.2444    1.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3557   -2.5100    0.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2702   -1.6152    2.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2037    1.9008    0.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3745    0.9205    2.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5059   -0.7772    2.9721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2519    0.8096    2.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0118   -1.6839    1.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8309   -1.2513    2.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5666    1.6284    2.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8455    1.9384    2.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6153    0.7124    3.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1934   -0.1330   -2.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2910    2.2285   -2.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8525    1.5500   -3.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8622    2.3535   -1.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2930   -1.2782   -1.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1469    0.2784   -1.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5077   -0.6290   -2.6452 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
 11 12  1  1
 11 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
 36 35  1  1
 36 37  1  0
 38 37  1  1
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  1
  2 43  1  0
 43 44  1  0
 43 45  1  0
 41  7  1  0
 41 10  1  0
 38 11  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  1
  6 53  1  0
  6 54  1  0
  6 55  1  0
  7 56  1  1
  8 57  1  0
  8 58  1  0
  9 59  1  0
  9 60  1  0
 10 61  1  0
 12 62  1  0
 12 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  6
 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  6
 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
gamma-Oryzanol	HMDB
Triacontane 3-(4-hydroxy-3-methoxyphenyl)-2-propenate	HMDB
Oryzanol	HMDB

Chemical Formula

C₄₁H₆₀O₄

Average Molecular Weight

616.927

Monoisotopic Molecular Weight

616.449160412

IUPAC Name

(1S,3R,6S,8R,11S,15R,16R)-7,7,11,16-tetramethyl-15-[(2R)-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

(1S,3R,6S,8R,11S,15R,16R)-7,7,11,16-tetramethyl-15-[(2R)-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

[H]\C(=C(\[H])C1=CC(OC)=C(O)C=C1)C(=O)O[C@@]1([H])CC[C@]23C[C@]22CC[C@]4(C)[C@]([H])(CCC4([H])[C@]2(C)CC[C@@]3([H])C1(C)C)[C@]([H])(C)CCC(=C)C(C)C

InChI Identifier

InChI=1S/C41H60O4/c1-26(2)27(3)10-11-28(4)30-14-16-34-38(30,7)22-23-41-25-40(41)21-19-35(37(5,6)33(40)18-20-39(34,41)8)45-36(43)17-13-29-12-15-31(42)32(24-29)44-9/h12-13,15,17,24,26,28,30,33-35,42H,3,10-11,14,16,18-23,25H2,1-2,4-9H3/b17-13+/t28-,30-,33+,34?,35+,38-,39+,40-,41+/m1/s1

InChI Key

ZIWPYEIAPMTNTE-WTHHACQLSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Steroid ester
Cinnamic acid or derivatives
Coumaric acid or derivatives
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
Methoxyphenol
Anisole
Phenoxy compound
Phenol ether
Styrene
Methoxybenzene
Phenol
Alkyl aryl ether
Fatty acid ester
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Fatty acyl
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Ether
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0302834)

Food

Cereal and cereal product

Cereal

Rice (FooDB: FOOD00125)

Process

Not Available

Role

Not Available

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
logP	8.09	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 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
AllCCS	[M+H]+	261.434	32859911
AllCCS	[M+H-H2O]+	260.57	32859911
AllCCS	[M+Na]+	262.433	32859911
AllCCS	[M+NH4]+	262.213	32859911
AllCCS	[M-H]-	235.99	32859911
AllCCS	[M+Na-2H]-	240.125	32859911
AllCCS	[M+HCOO]-	244.788	32859911
DeepCCS	[M-2H]-	281.881	30932474
DeepCCS	[M+Na]+	255.901	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oryzanol B 10V, Positive-QTOF	splash10-016r-1700759000-c836d8eb058087868e29	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oryzanol B 20V, Positive-QTOF	splash10-0059-4904621000-bbf4d9dd579210f122ef	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oryzanol B 40V, Positive-QTOF	splash10-053r-5319311000-b8ecb74dd6c45d44bc9c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oryzanol B 10V, Negative-QTOF	splash10-014i-0200509000-f99d6d664ee5ba8b1190	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oryzanol B 20V, Negative-QTOF	splash10-000i-0600912000-af990366e6122d5b5ba1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oryzanol B 40V, Negative-QTOF	splash10-00g0-1400900000-9f8e345c823b189d07a9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oryzanol B 10V, Positive-QTOF	splash10-01dj-0029425000-08fb367e891704958cbd	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oryzanol B 20V, Positive-QTOF	splash10-067j-9501011000-f04ca9876508726a5505	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oryzanol B 40V, Positive-QTOF	splash10-00lr-9400000000-a375cae9338f80c42092	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oryzanol B 10V, Negative-QTOF	splash10-014i-0000309000-d01e52ae601e25b0b7d3	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oryzanol B 20V, Negative-QTOF	splash10-01ds-0900545000-b4ca086a8314993c9904	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oryzanol B 40V, Negative-QTOF	splash10-00au-1900170000-8b1c779dad480ff084c9	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB006413

KNApSAcK ID

Not Available

Chemspider ID

23089072

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24868322

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

Not Available

Showing metabocard for Oryzanol B (HMDB0302834)

MOL for HMDB0302834 (Oryzanol B)

3D MOL for HMDB0302834 (Oryzanol B)

3D SDF for HMDB0302834 (Oryzanol B)

3D-SDF for HMDB0302834 (Oryzanol B)

PDB for HMDB0302834 (Oryzanol B)

3D PDB for HMDB0302834 (Oryzanol B)

SMILES for HMDB0302834 (Oryzanol B)

INCHI for HMDB0302834 (Oryzanol B)

Structure for HMDB0302834 (Oryzanol B)

3D Structure for HMDB0302834 (Oryzanol B)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra