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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:56:09 UTC

Update Date

2022-03-07 02:54:41 UTC

HMDB ID

HMDB0035891

Secondary Accession Numbers

HMDB35891

Metabolite Identification

Common Name

Oryzanol A

Description

Oryzanol A belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety. Based on a literature review a significant number of articles have been published on Oryzanol A.

Structure

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


  Mrv0541 02241216122D          

 44 49  0  0  0  0            999 V2000
    2.0692    3.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9840    2.2817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2690    2.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5541    2.2817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5541    1.4567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1594    1.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1594    1.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8744    1.4567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5881    1.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5881    0.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3030   -0.1931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1594    0.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5541   -0.1931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2690    0.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2690    1.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4391    3.9054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0234    3.3211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8304    3.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4134    2.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2095    3.1231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7677    2.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2530    1.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7677    1.2023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9840    1.4567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0692    0.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4037   -0.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8744   -0.1931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3437   -0.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5794    1.7427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7939    2.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5899    2.7533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7315   -3.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4465   -3.9054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1600   -3.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8750   -3.9054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1600   -2.6680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4465   -2.2555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7315   -2.6680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0179   -2.2555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0179   -1.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3030   -1.0181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5881   -1.4305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8750   -2.2555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5899   -2.6680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 21  1  0  0  0  0
  2 24  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 27  1  0  0  0  0
 11 41  1  0  0  0  0
 12 13  1  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 24  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 30  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 32 33  1  0  0  0  0
 32 38  2  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 43  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 43 44  1  0  0  0  0
M  END

HMDB0035891
     RDKit          3D
Oryzanol A
102107  0  0  0  0  0  0  0  0999 V2000
   12.0455   -1.7456   -1.5834 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3309   -0.5520   -0.8690 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3285    0.1749   -0.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9970   -0.2468   -0.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9774    0.4425    0.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5778    0.0622    0.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1161   -1.0009   -0.3876 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7046   -1.3556   -0.4086 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2464   -2.3433   -0.9744 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7749   -0.5642    0.2328 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4052   -0.8323    0.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7732   -1.0589    1.5604 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6208   -0.1067    1.8381 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6576   -0.2927    0.7387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1361   -1.5838    0.8111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7944   -0.2681    0.8357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4655    0.2620    2.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8245    0.8640    1.9028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4850    0.8975    0.5943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5299    2.2768   -0.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9401    0.3881    0.5323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9428    1.2794    1.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6470    1.5659    2.6331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3701    0.9384    1.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2579    0.7462    0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2402   -0.2487   -1.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2006   -1.2315   -0.9868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2116   -2.2857   -2.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2233   -1.2450    0.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0698    0.1984   -0.9628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6629    0.2340   -1.5725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8701   -0.1196   -0.3707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1660   -1.5070    0.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4120    0.1753   -0.4679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8535   -0.5486   -1.6640 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6266   -0.6311   -1.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2307    0.1690   -0.5440 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7056    0.2301   -0.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1044   -0.0744   -2.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2112    1.6064   -0.3381 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3367    1.6146    0.9434 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6338    2.0610    1.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6374    1.3301    0.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9408    1.7573    0.4937 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4988   -1.5112   -2.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0474   -2.1494   -1.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4667   -2.4806   -0.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7742   -1.1576   -0.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301    0.6927    0.7285 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8315   -1.6438   -0.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2905   -1.7647   -0.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2756   -2.0800    1.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4801   -1.0905    2.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9658    0.9357    1.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1817   -0.4177    2.8286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0244   -2.2223   -0.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1554   -2.1370    1.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4828   -0.5363    2.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7625    1.0287    2.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4895    0.3880    2.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7302    1.9453    2.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5409    3.0073    0.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4186    2.4388   -0.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6676    2.5373   -0.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0020   -0.5992    1.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8385    2.3560    0.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8711    2.2887    2.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6591    0.6419    3.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5935    2.1071    3.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9136    1.7241    1.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5104    0.0326    1.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4398    1.7876   -0.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3367    0.6925    0.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5773   -0.3038   -1.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1501   -3.2831   -1.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1290   -2.2024   -2.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2813   -2.1947   -2.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8240   -2.1766   -0.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9565   -0.3976   -0.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7295   -1.2115    1.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5139   -0.8174   -1.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6759    0.9496   -1.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4200    1.2025   -2.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5733   -0.6046   -2.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4014   -2.2509   -0.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1159   -1.9088   -0.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2366   -1.6329    1.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1716    1.2266   -0.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2819   -1.5604   -1.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2325    0.0211   -2.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0182   -1.6727   -1.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0097   -0.1524   -2.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8560    1.2245   -0.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8153    0.7646   -2.7346 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8154   -1.0660   -2.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2344   -0.0289   -2.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6849    2.1028   -1.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3628    2.2766   -0.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9584    1.6770    0.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5757    2.2008    1.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8908    2.9816    1.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1639    2.5910    0.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  3
 27 28  1  0
 27 29  1  0
 21 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
  5 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 43  3  1  0
 38 11  1  0
 16 14  1  0
 32 19  1  0
 37 14  1  0
 34 16  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  4 48  1  0
  6 49  1  0
  7 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  0
 13 55  1  0
 15 56  1  0
 15 57  1  0
 17 58  1  0
 17 59  1  0
 18 60  1  0
 18 61  1  0
 20 62  1  0
 20 63  1  0
 20 64  1  0
 21 65  1  0
 22 66  1  0
 23 67  1  0
 23 68  1  0
 23 69  1  0
 24 70  1  0
 24 71  1  0
 25 72  1  0
 25 73  1  0
 26 74  1  0
 28 75  1  0
 28 76  1  0
 28 77  1  0
 29 78  1  0
 29 79  1  0
 29 80  1  0
 30 81  1  0
 30 82  1  0
 31 83  1  0
 31 84  1  0
 33 85  1  0
 33 86  1  0
 33 87  1  0
 34 88  1  0
 35 89  1  0
 35 90  1  0
 36 91  1  0
 36 92  1  0
 37 93  1  0
 39 94  1  0
 39 95  1  0
 39 96  1  0
 40 97  1  0
 40 98  1  0
 40 99  1  0
 41100  1  0
 42101  1  0
 44102  1  0
M  END


  Mrv0541 02241216122D          

 44 49  0  0  0  0            999 V2000
    2.0692    3.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9840    2.2817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2690    2.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5541    2.2817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5541    1.4567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1594    1.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1594    1.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8744    1.4567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5881    1.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5881    0.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3030   -0.1931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1594    0.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5541   -0.1931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2690    0.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2690    1.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4391    3.9054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0234    3.3211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8304    3.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4134    2.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2095    3.1231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7677    2.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2530    1.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7677    1.2023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9840    1.4567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0692    0.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4037   -0.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8744   -0.1931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3437   -0.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5794    1.7427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7939    2.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5899    2.7533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7315   -3.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4465   -3.9054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1600   -3.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8750   -3.9054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1600   -2.6680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4465   -2.2555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7315   -2.6680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0179   -2.2555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0179   -1.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3030   -1.0181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5881   -1.4305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8750   -2.2555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5899   -2.6680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 21  1  0  0  0  0
  2 24  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 27  1  0  0  0  0
 11 41  1  0  0  0  0
 12 13  1  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 24  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 30  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 32 33  1  0  0  0  0
 32 38  2  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 43  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 43 44  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035891

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(\C=C\C(=O)OC2CCC34CC33CCC5(C)C(CCC5(C)C3CCC4C2(C)C)C(C)CCC=C(C)C)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C40H58O4/c1-26(2)10-9-11-27(3)29-18-20-38(7)33-16-15-32-36(4,5)34(19-21-39(32)25-40(33,39)23-22-37(29,38)6)44-35(42)17-13-28-12-14-30(41)31(24-28)43-8/h10,12-14,17,24,27,29,32-34,41H,9,11,15-16,18-23,25H2,1-8H3/b17-13+

> <INCHI_KEY>
FODTZLFLDFKIQH-GHRIWEEISA-N

> <FORMULA>
C40H58O4

> <MOLECULAR_WEIGHT>
602.8861

> <EXACT_MASS>
602.433510344

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
73.97462593688894

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7,7,12,16-tetramethyl-15-(6-methylhept-5-en-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>
8.54

> <JCHEM_LOGP>
10.12031651

> <ALOGPS_LOGS>
-7.65

> <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>
180.045

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.36e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7,7,12,16-tetramethyl-15-(6-methylhept-5-en-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

$$$$

HMDB0035891
     RDKit          3D
Oryzanol A
102107  0  0  0  0  0  0  0  0999 V2000
   12.0455   -1.7456   -1.5834 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3309   -0.5520   -0.8690 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3285    0.1749   -0.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9970   -0.2468   -0.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9774    0.4425    0.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5778    0.0622    0.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1161   -1.0009   -0.3876 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7046   -1.3556   -0.4086 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2464   -2.3433   -0.9744 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7749   -0.5642    0.2328 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4052   -0.8323    0.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7732   -1.0589    1.5604 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6208   -0.1067    1.8381 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6576   -0.2927    0.7387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1361   -1.5838    0.8111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7944   -0.2681    0.8357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4655    0.2620    2.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8245    0.8640    1.9028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4850    0.8975    0.5943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5299    2.2768   -0.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9401    0.3881    0.5323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9428    1.2794    1.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6470    1.5659    2.6331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3701    0.9384    1.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2579    0.7462    0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2402   -0.2487   -1.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2006   -1.2315   -0.9868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2116   -2.2857   -2.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2233   -1.2450    0.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0698    0.1984   -0.9628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6629    0.2340   -1.5725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8701   -0.1196   -0.3707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1660   -1.5070    0.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4120    0.1753   -0.4679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8535   -0.5486   -1.6640 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6266   -0.6311   -1.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2307    0.1690   -0.5440 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7056    0.2301   -0.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1044   -0.0744   -2.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2112    1.6064   -0.3381 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3367    1.6146    0.9434 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6338    2.0610    1.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6374    1.3301    0.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9408    1.7573    0.4937 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4988   -1.5112   -2.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0474   -2.1494   -1.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4667   -2.4806   -0.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7742   -1.1576   -0.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301    0.6927    0.7285 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8315   -1.6438   -0.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2905   -1.7647   -0.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2756   -2.0800    1.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4801   -1.0905    2.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9658    0.9357    1.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1817   -0.4177    2.8286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0244   -2.2223   -0.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1554   -2.1370    1.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4828   -0.5363    2.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7625    1.0287    2.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4895    0.3880    2.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7302    1.9453    2.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5409    3.0073    0.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4186    2.4388   -0.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6676    2.5373   -0.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0020   -0.5992    1.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8385    2.3560    0.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8711    2.2887    2.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6591    0.6419    3.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5935    2.1071    3.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9136    1.7241    1.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5104    0.0326    1.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4398    1.7876   -0.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3367    0.6925    0.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5773   -0.3038   -1.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1501   -3.2831   -1.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1290   -2.2024   -2.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2813   -2.1947   -2.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8240   -2.1766   -0.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9565   -0.3976   -0.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7295   -1.2115    1.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5139   -0.8174   -1.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6759    0.9496   -1.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4200    1.2025   -2.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5733   -0.6046   -2.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4014   -2.2509   -0.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1159   -1.9088   -0.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2366   -1.6329    1.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1716    1.2266   -0.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2819   -1.5604   -1.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2325    0.0211   -2.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0182   -1.6727   -1.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0097   -0.1524   -2.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8560    1.2245   -0.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8153    0.7646   -2.7346 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8154   -1.0660   -2.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2344   -0.0289   -2.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6849    2.1028   -1.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3628    2.2766   -0.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9584    1.6770    0.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5757    2.2008    1.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8908    2.9816    1.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1639    2.5910    0.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  3
 27 28  1  0
 27 29  1  0
 21 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
  5 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 43  3  1  0
 38 11  1  0
 16 14  1  0
 32 19  1  0
 37 14  1  0
 34 16  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  4 48  1  0
  6 49  1  0
  7 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  0
 13 55  1  0
 15 56  1  0
 15 57  1  0
 17 58  1  0
 17 59  1  0
 18 60  1  0
 18 61  1  0
 20 62  1  0
 20 63  1  0
 20 64  1  0
 21 65  1  0
 22 66  1  0
 23 67  1  0
 23 68  1  0
 23 69  1  0
 24 70  1  0
 24 71  1  0
 25 72  1  0
 25 73  1  0
 26 74  1  0
 28 75  1  0
 28 76  1  0
 28 77  1  0
 29 78  1  0
 29 79  1  0
 29 80  1  0
 30 81  1  0
 30 82  1  0
 31 83  1  0
 31 84  1  0
 33 85  1  0
 33 86  1  0
 33 87  1  0
 34 88  1  0
 35 89  1  0
 35 90  1  0
 36 91  1  0
 36 92  1  0
 37 93  1  0
 39 94  1  0
 39 95  1  0
 39 96  1  0
 40 97  1  0
 40 98  1  0
 40 99  1  0
 41100  1  0
 42101  1  0
 44102  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       3.863   5.791   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.703   4.259   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.369   5.029   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.034   4.259   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.034   2.719   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.298   3.489   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.298   1.949   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.632   2.719   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.964   1.949   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.964   0.409   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -4.299  -0.360   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.298   0.409   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.034  -0.360   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.369   0.409   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.369   1.949   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.553   7.290   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.644   6.199   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.150   6.520   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.238   5.432   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.724   5.830   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.166   4.736   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.072   3.489   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.166   2.244   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.703   2.719   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.863   1.189   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.620  -1.539   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.632  -0.360   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.642  -1.539   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.415   3.253   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.815   4.736   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.301   5.139   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -6.965  -6.520   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -8.300  -7.290   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -9.632  -6.520   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0     -10.967  -7.290   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -9.632  -4.980   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -8.300  -4.210   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -6.965  -4.980   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -5.633  -4.210   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -5.633  -2.670   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -4.299  -1.900   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -2.964  -2.670   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0     -10.967  -4.210   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0     -12.301  -4.980   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   21   24                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7   15                                             
CONECT    6    5    7                                                       
CONECT    7    5    6    8   12                                             
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   27                                                  
CONECT   11   10   41                                                       
CONECT   12    7   13   27                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15    5   14   24                                                  
CONECT   16   17                                                            
CONECT   17   16   18   21                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   30                                                       
CONECT   21    2   17   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24    2   15   23   25                                             
CONECT   25   24                                                            
CONECT   26   27                                                            
CONECT   27   10   12   26   28                                             
CONECT   28   27                                                            
CONECT   29   30                                                            
CONECT   30   20   29   31                                                  
CONECT   31   30                                                            
CONECT   32   33   38                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   43                                                  
CONECT   37   36   38                                                       
CONECT   38   32   37   39                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   11   40   42                                                  
CONECT   42   41                                                            
CONECT   43   36   44                                                       
CONECT   44   43                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   98    0
END

COMPND    HMDB0035891
HETATM    1  C1  UNL     1      12.046  -1.746  -1.583  1.00  0.00           C  
HETATM    2  O1  UNL     1      12.331  -0.552  -0.869  1.00  0.00           O  
HETATM    3  C2  UNL     1      11.329   0.175  -0.261  1.00  0.00           C  
HETATM    4  C3  UNL     1       9.997  -0.247  -0.327  1.00  0.00           C  
HETATM    5  C4  UNL     1       8.977   0.442   0.259  1.00  0.00           C  
HETATM    6  C5  UNL     1       7.578   0.062   0.221  1.00  0.00           C  
HETATM    7  C6  UNL     1       7.116  -1.001  -0.388  1.00  0.00           C  
HETATM    8  C7  UNL     1       5.705  -1.356  -0.409  1.00  0.00           C  
HETATM    9  O2  UNL     1       5.246  -2.343  -0.974  1.00  0.00           O  
HETATM   10  O3  UNL     1       4.775  -0.564   0.233  1.00  0.00           O  
HETATM   11  C8  UNL     1       3.405  -0.832   0.248  1.00  0.00           C  
HETATM   12  C9  UNL     1       2.773  -1.059   1.560  1.00  0.00           C  
HETATM   13  C10 UNL     1       1.621  -0.107   1.838  1.00  0.00           C  
HETATM   14  C11 UNL     1       0.658  -0.293   0.739  1.00  0.00           C  
HETATM   15  C12 UNL     1      -0.136  -1.584   0.811  1.00  0.00           C  
HETATM   16  C13 UNL     1      -0.794  -0.268   0.836  1.00  0.00           C  
HETATM   17  C14 UNL     1      -1.465   0.262   2.028  1.00  0.00           C  
HETATM   18  C15 UNL     1      -2.824   0.864   1.903  1.00  0.00           C  
HETATM   19  C16 UNL     1      -3.485   0.897   0.594  1.00  0.00           C  
HETATM   20  C17 UNL     1      -3.530   2.277  -0.026  1.00  0.00           C  
HETATM   21  C18 UNL     1      -4.940   0.388   0.532  1.00  0.00           C  
HETATM   22  C19 UNL     1      -5.943   1.279   1.110  1.00  0.00           C  
HETATM   23  C20 UNL     1      -5.647   1.566   2.633  1.00  0.00           C  
HETATM   24  C21 UNL     1      -7.370   0.938   1.114  1.00  0.00           C  
HETATM   25  C22 UNL     1      -8.258   0.746   0.012  1.00  0.00           C  
HETATM   26  C23 UNL     1      -8.240  -0.249  -1.012  1.00  0.00           C  
HETATM   27  C24 UNL     1      -9.201  -1.232  -0.987  1.00  0.00           C  
HETATM   28  C25 UNL     1      -9.212  -2.286  -2.040  1.00  0.00           C  
HETATM   29  C26 UNL     1     -10.223  -1.245   0.083  1.00  0.00           C  
HETATM   30  C27 UNL     1      -5.070   0.198  -0.963  1.00  0.00           C  
HETATM   31  C28 UNL     1      -3.663   0.234  -1.573  1.00  0.00           C  
HETATM   32  C29 UNL     1      -2.870  -0.120  -0.371  1.00  0.00           C  
HETATM   33  C30 UNL     1      -3.166  -1.507   0.054  1.00  0.00           C  
HETATM   34  C31 UNL     1      -1.412   0.175  -0.468  1.00  0.00           C  
HETATM   35  C32 UNL     1      -0.853  -0.549  -1.664  1.00  0.00           C  
HETATM   36  C33 UNL     1       0.627  -0.631  -1.693  1.00  0.00           C  
HETATM   37  C34 UNL     1       1.231   0.169  -0.544  1.00  0.00           C  
HETATM   38  C35 UNL     1       2.706   0.230  -0.617  1.00  0.00           C  
HETATM   39  C36 UNL     1       3.104  -0.074  -2.070  1.00  0.00           C  
HETATM   40  C37 UNL     1       3.211   1.606  -0.338  1.00  0.00           C  
HETATM   41  C38 UNL     1       9.337   1.615   0.943  1.00  0.00           C  
HETATM   42  C39 UNL     1      10.634   2.061   1.030  1.00  0.00           C  
HETATM   43  C40 UNL     1      11.637   1.330   0.420  1.00  0.00           C  
HETATM   44  O4  UNL     1      12.941   1.757   0.494  1.00  0.00           O  
HETATM   45  H1  UNL     1      11.499  -1.511  -2.528  1.00  0.00           H  
HETATM   46  H2  UNL     1      13.047  -2.149  -1.918  1.00  0.00           H  
HETATM   47  H3  UNL     1      11.467  -2.481  -0.995  1.00  0.00           H  
HETATM   48  H4  UNL     1       9.774  -1.158  -0.867  1.00  0.00           H  
HETATM   49  H5  UNL     1       6.830   0.693   0.728  1.00  0.00           H  
HETATM   50  H6  UNL     1       7.831  -1.644  -0.900  1.00  0.00           H  
HETATM   51  H7  UNL     1       3.290  -1.765  -0.350  1.00  0.00           H  
HETATM   52  H8  UNL     1       2.276  -2.080   1.623  1.00  0.00           H  
HETATM   53  H9  UNL     1       3.480  -1.090   2.422  1.00  0.00           H  
HETATM   54  H10 UNL     1       1.966   0.936   1.988  1.00  0.00           H  
HETATM   55  H11 UNL     1       1.182  -0.418   2.829  1.00  0.00           H  
HETATM   56  H12 UNL     1      -0.024  -2.222  -0.063  1.00  0.00           H  
HETATM   57  H13 UNL     1      -0.155  -2.137   1.776  1.00  0.00           H  
HETATM   58  H14 UNL     1      -1.483  -0.536   2.815  1.00  0.00           H  
HETATM   59  H15 UNL     1      -0.763   1.029   2.471  1.00  0.00           H  
HETATM   60  H16 UNL     1      -3.489   0.388   2.647  1.00  0.00           H  
HETATM   61  H17 UNL     1      -2.730   1.945   2.238  1.00  0.00           H  
HETATM   62  H18 UNL     1      -3.541   3.007   0.833  1.00  0.00           H  
HETATM   63  H19 UNL     1      -4.419   2.439  -0.684  1.00  0.00           H  
HETATM   64  H20 UNL     1      -2.668   2.537  -0.647  1.00  0.00           H  
HETATM   65  H21 UNL     1      -5.002  -0.599   1.072  1.00  0.00           H  
HETATM   66  H22 UNL     1      -5.839   2.356   0.713  1.00  0.00           H  
HETATM   67  H23 UNL     1      -4.871   2.289   2.764  1.00  0.00           H  
HETATM   68  H24 UNL     1      -5.659   0.642   3.213  1.00  0.00           H  
HETATM   69  H25 UNL     1      -6.594   2.107   3.009  1.00  0.00           H  
HETATM   70  H26 UNL     1      -7.914   1.724   1.830  1.00  0.00           H  
HETATM   71  H27 UNL     1      -7.510   0.033   1.889  1.00  0.00           H  
HETATM   72  H28 UNL     1      -8.440   1.788  -0.540  1.00  0.00           H  
HETATM   73  H29 UNL     1      -9.337   0.692   0.476  1.00  0.00           H  
HETATM   74  H30 UNL     1      -7.577  -0.304  -1.865  1.00  0.00           H  
HETATM   75  H31 UNL     1      -9.150  -3.283  -1.569  1.00  0.00           H  
HETATM   76  H32 UNL     1     -10.129  -2.202  -2.665  1.00  0.00           H  
HETATM   77  H33 UNL     1      -8.281  -2.195  -2.660  1.00  0.00           H  
HETATM   78  H34 UNL     1     -10.824  -2.177  -0.009  1.00  0.00           H  
HETATM   79  H35 UNL     1     -10.956  -0.398  -0.058  1.00  0.00           H  
HETATM   80  H36 UNL     1      -9.730  -1.211   1.067  1.00  0.00           H  
HETATM   81  H37 UNL     1      -5.514  -0.817  -1.195  1.00  0.00           H  
HETATM   82  H38 UNL     1      -5.676   0.950  -1.451  1.00  0.00           H  
HETATM   83  H39 UNL     1      -3.420   1.202  -2.021  1.00  0.00           H  
HETATM   84  H40 UNL     1      -3.573  -0.605  -2.315  1.00  0.00           H  
HETATM   85  H41 UNL     1      -2.401  -2.251  -0.267  1.00  0.00           H  
HETATM   86  H42 UNL     1      -4.116  -1.909  -0.342  1.00  0.00           H  
HETATM   87  H43 UNL     1      -3.237  -1.633   1.159  1.00  0.00           H  
HETATM   88  H44 UNL     1      -1.172   1.227  -0.584  1.00  0.00           H  
HETATM   89  H45 UNL     1      -1.282  -1.560  -1.799  1.00  0.00           H  
HETATM   90  H46 UNL     1      -1.232   0.021  -2.564  1.00  0.00           H  
HETATM   91  H47 UNL     1       1.018  -1.673  -1.704  1.00  0.00           H  
HETATM   92  H48 UNL     1       1.010  -0.152  -2.629  1.00  0.00           H  
HETATM   93  H49 UNL     1       0.856   1.224  -0.703  1.00  0.00           H  
HETATM   94  H50 UNL     1       2.815   0.765  -2.735  1.00  0.00           H  
HETATM   95  H51 UNL     1       2.815  -1.066  -2.399  1.00  0.00           H  
HETATM   96  H52 UNL     1       4.234  -0.029  -2.053  1.00  0.00           H  
HETATM   97  H53 UNL     1       3.685   2.103  -1.234  1.00  0.00           H  
HETATM   98  H54 UNL     1       2.363   2.277  -0.063  1.00  0.00           H  
HETATM   99  H55 UNL     1       3.958   1.677   0.452  1.00  0.00           H  
HETATM  100  H56 UNL     1       8.576   2.201   1.428  1.00  0.00           H  
HETATM  101  H57 UNL     1      10.891   2.982   1.569  1.00  0.00           H  
HETATM  102  H58 UNL     1      13.164   2.591   0.988  1.00  0.00           H  
CONECT    1    2   45   46   47
CONECT    2    3
CONECT    3    4    4   43
CONECT    4    5   48
CONECT    5    6   41   41
CONECT    6    7    7   49
CONECT    7    8   50
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   12   38   51
CONECT   12   13   52   53
CONECT   13   14   54   55
CONECT   14   15   16   37
CONECT   15   16   56   57
CONECT   16   17   34
CONECT   17   18   58   59
CONECT   18   19   60   61
CONECT   19   20   21   32
CONECT   20   62   63   64
CONECT   21   22   30   65
CONECT   22   23   24   66
CONECT   23   67   68   69
CONECT   24   25   70   71
CONECT   25   26   72   73
CONECT   26   27   27   74
CONECT   27   28   29
CONECT   28   75   76   77
CONECT   29   78   79   80
CONECT   30   31   81   82
CONECT   31   32   83   84
CONECT   32   33   34
CONECT   33   85   86   87
CONECT   34   35   88
CONECT   35   36   89   90
CONECT   36   37   91   92
CONECT   37   38   93
CONECT   38   39   40
CONECT   39   94   95   96
CONECT   40   97   98   99
CONECT   41   42  100
CONECT   42   43   43  101
CONECT   43   44
CONECT   44  102
END

HMDB0035891
     RDKit          3D
Oryzanol A
102107  0  0  0  0  0  0  0  0999 V2000
   12.0455   -1.7456   -1.5834 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3309   -0.5520   -0.8690 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3285    0.1749   -0.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9970   -0.2468   -0.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9774    0.4425    0.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5778    0.0622    0.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1161   -1.0009   -0.3876 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7046   -1.3556   -0.4086 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2464   -2.3433   -0.9744 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7749   -0.5642    0.2328 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4052   -0.8323    0.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7732   -1.0589    1.5604 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6208   -0.1067    1.8381 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6576   -0.2927    0.7387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1361   -1.5838    0.8111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7944   -0.2681    0.8357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4655    0.2620    2.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8245    0.8640    1.9028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4850    0.8975    0.5943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5299    2.2768   -0.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9401    0.3881    0.5323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9428    1.2794    1.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6470    1.5659    2.6331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3701    0.9384    1.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2579    0.7462    0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2402   -0.2487   -1.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2006   -1.2315   -0.9868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2116   -2.2857   -2.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2233   -1.2450    0.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0698    0.1984   -0.9628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6629    0.2340   -1.5725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8701   -0.1196   -0.3707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1660   -1.5070    0.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4120    0.1753   -0.4679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8535   -0.5486   -1.6640 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6266   -0.6311   -1.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2307    0.1690   -0.5440 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7056    0.2301   -0.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1044   -0.0744   -2.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2112    1.6064   -0.3381 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3367    1.6146    0.9434 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6338    2.0610    1.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6374    1.3301    0.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9408    1.7573    0.4937 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4988   -1.5112   -2.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0474   -2.1494   -1.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4667   -2.4806   -0.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7742   -1.1576   -0.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8315   -1.6438   -0.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2905   -1.7647   -0.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2756   -2.0800    1.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4801   -1.0905    2.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9658    0.9357    1.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1817   -0.4177    2.8286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0244   -2.2223   -0.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1554   -2.1370    1.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6676    2.5373   -0.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0020   -0.5992    1.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8385    2.3560    0.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8711    2.2887    2.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6591    0.6419    3.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5935    2.1071    3.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9136    1.7241    1.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5104    0.0326    1.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4398    1.7876   -0.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3367    0.6925    0.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5773   -0.3038   -1.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1501   -3.2831   -1.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1290   -2.2024   -2.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2813   -2.1947   -2.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8240   -2.1766   -0.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9565   -0.3976   -0.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7295   -1.2115    1.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5139   -0.8174   -1.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6759    0.9496   -1.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4200    1.2025   -2.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5733   -0.6046   -2.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4014   -2.2509   -0.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1159   -1.9088   -0.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2366   -1.6329    1.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1716    1.2266   -0.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2819   -1.5604   -1.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2325    0.0211   -2.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0182   -1.6727   -1.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0097   -0.1524   -2.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8560    1.2245   -0.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8153    0.7646   -2.7346 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8154   -1.0660   -2.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2344   -0.0289   -2.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6849    2.1028   -1.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3628    2.2766   -0.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9584    1.6770    0.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5757    2.2008    1.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8908    2.9816    1.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1639    2.5910    0.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Triacontane 3-(4-hydroxy-3-methoxyphenyl)-2-propenate	MeSH
Oryzanol	MeSH
Cycloartenol ferulic acid ester	HMDB
7,7,12,16-Tetramethyl-15-(6-methylhept-5-en-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
FRACYE	MeSH
Ferulic acid cycloartenol ester	MeSH

Chemical Formula

C₄₀H₅₈O₄

Average Molecular Weight

602.8861

Monoisotopic Molecular Weight

602.433510344

IUPAC Name

7,7,12,16-tetramethyl-15-(6-methylhept-5-en-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-methylhept-5-en-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=CC(\C=C\C(=O)OC2CCC34CC33CCC5(C)C(CCC5(C)C3CCC4C2(C)C)C(C)CCC=C(C)C)=CC=C1O

InChI Identifier

InChI=1S/C40H58O4/c1-26(2)10-9-11-27(3)29-18-20-38(7)33-16-15-32-36(4,5)34(19-21-39(32)25-40(33,39)23-22-37(29,38)6)44-35(42)17-13-28-12-14-30(41)31(24-28)43-8/h10,12-14,17,24,27,29,32-34,41H,9,11,15-16,18-23,25H2,1-8H3/b17-13+

InChI Key

FODTZLFLDFKIQH-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

Substituents

Cycloartanol-skeleton
Cycloartane-skeleton
9b,19-cyclo-lanostane-skeleton
Triterpenoid
Steroid ester
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
Coumaric acid or derivatives
Cinnamic acid or derivatives
Methoxyphenol
Phenoxy compound
Styrene
Anisole
Phenol ether
Methoxybenzene
Fatty acid ester
Phenol
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Fatty acyl
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Ether
Organooxygen compound
Organic oxide
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0035891)
Cell membrane (HMDB: HMDB0035891)

Biofluid or Excreta

Urine (HMDB: HMDB0035891)

Tissue substructure

Hepatic tissue (HMDB: HMDB0035891)

Cellular substructure

Extracellular (HMDB: HMDB0035891)
Membrane (HMDB: HMDB0035891)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035891)

Source

Endogenous

Endogenous (HMDB: HMDB0035891)

Plant

Poaceae (HMDB: HMDB0035891)

Animal

Animal (HMDB: HMDB0035891)

Exogenous

Food

Food (HMDB: HMDB0035891)

Cereal and cereal product

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Cereal

Rice (FooDB: FOOD00125)

Cereals and cereal products (FooDB: FOOD00858)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0035891)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0035891)

Cellular process

Cell signaling (HMDB: HMDB0035891)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0035891)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0035891)

Nutrient

Nutrient (HMDB: HMDB0035891)

Molecular messenger

Signaling molecule (HMDB: HMDB0035891)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035891)

Emulsifier (HMDB: HMDB0035891)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	148 - 150 °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	1.4e-05 g/L	ALOGPS
logP	8.54	ALOGPS
logP	10.12	ChemAxon
logS	-7.6	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	9	ChemAxon
Refractivity	180.04 m³·mol⁻¹	ChemAxon
Polarizability	73.97 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]-	274.809	30932474
DeepCCS	[M+Na]+	250.232	30932474
AllCCS	[M+H]+	259.2	32859911
AllCCS	[M+H-H2O]+	258.2	32859911
AllCCS	[M+NH4]+	260.1	32859911
AllCCS	[M+Na]+	260.3	32859911
AllCCS	[M-H]-	236.5	32859911
AllCCS	[M+Na-2H]-	240.2	32859911
AllCCS	[M+HCOO]-	244.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Oryzanol A	COC1=CC(\C=C\C(=O)OC2CCC34CC33CCC5(C)C(CCC5(C)C3CCC4C2(C)C)C(C)CCC=C(C)C)=CC=C1O	4247.4	Standard polar	33892256
Oryzanol A	COC1=CC(\C=C\C(=O)OC2CCC34CC33CCC5(C)C(CCC5(C)C3CCC4C2(C)C)C(C)CCC=C(C)C)=CC=C1O	4537.9	Standard non polar	33892256
Oryzanol A	COC1=CC(\C=C\C(=O)OC2CCC34CC33CCC5(C)C(CCC5(C)C3CCC4C2(C)C)C(C)CCC=C(C)C)=CC=C1O	4870.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Oryzanol A,1TMS,isomer #1	COC1=CC(/C=C/C(=O)OC2CCC34CC35CCC3(C)C(C(C)CCC=C(C)C)CCC3(C)C5CCC4C2(C)C)=CC=C1O[Si](C)(C)C	4833.1	Semi standard non polar	33892256
Oryzanol A,1TBDMS,isomer #1	COC1=CC(/C=C/C(=O)OC2CCC34CC35CCC3(C)C(C(C)CCC=C(C)C)CCC3(C)C5CCC4C2(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	5071.1	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 A GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-2413290000-a71b3517bea96268fc3f	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oryzanol A GC-MS (1 TMS) - 70eV, Positive	splash10-0bta-3042119000-7df008ca9c6e74293b70	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oryzanol A GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oryzanol A GC-MS ("Oryzanol A,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-20	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oryzanol A 10V, Positive-QTOF	splash10-0ufr-0800869000-3e1feddb0d53fc203aa3	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oryzanol A 20V, Positive-QTOF	splash10-004i-1904620000-1e931e13be1540ae5040	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oryzanol A 40V, Positive-QTOF	splash10-016s-0209110000-f188c70f61e75be1437e	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oryzanol A 10V, Negative-QTOF	splash10-0ufr-0200509000-f6d7926ebf39a8183d96	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oryzanol A 20V, Negative-QTOF	splash10-004i-0600912000-b86bd05848985dd99e8b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oryzanol A 40V, Negative-QTOF	splash10-056r-1502910000-2e3417909fc5acd85220	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oryzanol A 10V, Positive-QTOF	splash10-0pb9-9113101000-b9437e3b42ec5a9d0a03	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oryzanol A 20V, Positive-QTOF	splash10-0a4j-9310000000-4e8899dfaf7540eb842c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oryzanol A 40V, Positive-QTOF	splash10-05mn-9530011000-36c5eb281fe2ba7097f6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oryzanol A 10V, Negative-QTOF	splash10-0udi-0000209000-c648e02c66bb0b59ee13	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oryzanol A 20V, Negative-QTOF	splash10-0f79-0900523000-c14415c33469585be6d8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oryzanol A 40V, Negative-QTOF	splash10-0012-0900160000-81e24bdb3022ba1dea89	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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Γ-Oryzanol

METLIN ID

Not Available

PubChem Compound

13922652

PDB ID

Not Available

ChEBI ID

176202

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 A (HMDB0035891)

MOL for HMDB0035891 (Oryzanol A)

3D MOL for HMDB0035891 (Oryzanol A)

3D SDF for HMDB0035891 (Oryzanol A)

3D-SDF for HMDB0035891 (Oryzanol A)

PDB for HMDB0035891 (Oryzanol A)

3D PDB for HMDB0035891 (Oryzanol A)

SMILES for HMDB0035891 (Oryzanol A)

INCHI for HMDB0035891 (Oryzanol A)

Structure for HMDB0035891 (Oryzanol A)

3D Structure for HMDB0035891 (Oryzanol A)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra