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

2012-09-11 17:54:57 UTC

Update Date

2022-03-07 02:53:37 UTC

HMDB ID

HMDB0033204

Secondary Accession Numbers

HMDB33204

Metabolite Identification

Common Name

Camelliol B

Description

Camelliol B belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. Based on a literature review a significant number of articles have been published on Camelliol B.

Structure

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


  Mrv0541 05061306592D          

 31 32  0  0  0  0            999 V2000
    3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8125    0.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2822    1.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13  9  1  0  0  0  0
 15 14  1  0  0  0  0
 17 16  1  0  0  0  0
 19 18  1  0  0  0  0
 20 10  1  0  0  0  0
 22  1  1  0  0  0  0
 22  2  1  0  0  0  0
 23  3  1  0  0  0  0
 23 11  2  0  0  0  0
 23 14  1  0  0  0  0
 24  4  1  0  0  0  0
 24 12  1  0  0  0  0
 25  5  1  0  0  0  0
 25 16  1  0  0  0  0
 26 15  1  0  0  0  0
 26 22  2  0  0  0  0
 26 24  1  0  0  0  0
 27 13  1  0  0  0  0
 27 25  2  0  0  0  0
 28 21  1  0  0  0  0
 28 27  1  0  0  0  0
 29  6  1  0  0  0  0
 29  7  1  0  0  0  0
 29 18  1  0  0  0  0
 29 21  1  0  0  0  0
 30  8  1  0  0  0  0
 30 17  1  0  0  0  0
 30 19  1  0  0  0  0
 30 28  1  0  0  0  0
 31 20  1  0  0  0  0
M  END

HMDB0033204
     RDKit          3D
Camelliol B
 83 84  0  0  0  0  0  0  0  0999 V2000
    5.4254    0.5919   -3.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7957   -0.5583   -2.5299 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9204   -1.4355   -3.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9464   -0.9066   -1.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2093   -2.1015   -0.7757 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0655   -1.9858    0.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9109   -1.1581   -0.3590 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0920    0.2720   -0.7265 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7099   -1.6797   -0.4949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4399   -0.8308   -1.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5243   -0.7775   -0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7721   -0.0684   -0.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1521    0.4286   -1.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4016    0.3654   -2.6506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4710    1.1404   -1.4228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6740    2.0711   -0.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1611    1.5132    1.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9701    2.3573    1.4423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2444    1.7455    2.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7000    0.4890    2.7257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9901   -0.5936    1.7257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1302   -0.3053    0.8068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3892   -1.8298    2.5449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7321   -0.9587    0.9718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7166    0.1094    0.9526 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9625   -0.2631   -0.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2771    0.0769   -1.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7413    0.7031    0.6359 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9642    0.4107    1.8504 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    1.6895    2.7329 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5356    2.7795    2.0496 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8152    0.8043   -4.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3764    1.5455   -2.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4359    0.3754   -3.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3636   -2.4173   -3.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9102   -1.5494   -3.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.9214   -4.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8574   -2.6684   -1.6921 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9744   -2.8595   -0.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2900   -1.7460    1.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6054   -3.0482    0.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4828    0.9453   -0.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7933    0.5030   -1.7717 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1376    0.6091   -0.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4955   -2.7019   -0.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6824   -1.3004   -1.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0389    0.2220   -1.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0828   -0.4081    0.9852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7904   -1.8576    0.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4855   -0.6331   -3.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0030    1.0135   -3.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4334    0.8360   -2.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2705    0.4065   -1.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4527    1.7559   -2.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1725    3.0474   -0.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7529    2.3182   -0.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9315    2.3476    2.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1037    3.4196    1.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0180    1.9731    1.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9116    2.4561    2.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1401    2.2315    1.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9762    0.0846    3.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6279    0.7134    3.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8732   -0.7692   -0.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3437    0.7462    0.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0731   -0.8464    1.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4525   -2.7013    1.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6503   -1.9841    3.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4040   -1.6776    2.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0168   -1.3064   -0.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2566   -1.8716    1.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0703   -0.0490    1.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4114   -1.2035    0.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0799    0.0519   -0.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5922   -0.6826   -1.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2649    1.1175   -1.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4280    1.7276    0.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7923    0.9958    1.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8672    0.3348    1.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3938   -0.4131    2.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5663    1.5161    3.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1289    1.9106    2.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0055    3.6009    2.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 24 25  1  0
  4 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 25 12  1  0
 25 17  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  8 42  1  0
  8 43  1  0
  8 44  1  0
  9 45  1  0
 10 46  1  0
 10 47  1  0
 11 48  1  0
 11 49  1  0
 14 50  1  0
 14 51  1  0
 14 52  1  0
 15 53  1  0
 15 54  1  0
 16 55  1  0
 16 56  1  0
 18 57  1  0
 18 58  1  0
 18 59  1  0
 19 60  1  0
 19 61  1  0
 20 62  1  0
 20 63  1  0
 22 64  1  0
 22 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
 26 73  1  0
 27 74  1  0
 27 75  1  0
 27 76  1  0
 28 77  1  0
 28 78  1  0
 29 79  1  0
 29 80  1  0
 30 81  1  0
 30 82  1  0
 31 83  1  0
M  END


  Mrv0541 05061306592D          

 31 32  0  0  0  0            999 V2000
    3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8125    0.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2822    1.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13  9  1  0  0  0  0
 15 14  1  0  0  0  0
 17 16  1  0  0  0  0
 19 18  1  0  0  0  0
 20 10  1  0  0  0  0
 22  1  1  0  0  0  0
 22  2  1  0  0  0  0
 23  3  1  0  0  0  0
 23 11  2  0  0  0  0
 23 14  1  0  0  0  0
 24  4  1  0  0  0  0
 24 12  1  0  0  0  0
 25  5  1  0  0  0  0
 25 16  1  0  0  0  0
 26 15  1  0  0  0  0
 26 22  2  0  0  0  0
 26 24  1  0  0  0  0
 27 13  1  0  0  0  0
 27 25  2  0  0  0  0
 28 21  1  0  0  0  0
 28 27  1  0  0  0  0
 29  6  1  0  0  0  0
 29  7  1  0  0  0  0
 29 18  1  0  0  0  0
 29 21  1  0  0  0  0
 30  8  1  0  0  0  0
 30 17  1  0  0  0  0
 30 19  1  0  0  0  0
 30 28  1  0  0  0  0
 31 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033204

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CCCO)C(CC\C(C)=C\CCC1=C(C)CCC2(C)CCC(C)(C)CC12)=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C30H52O/c1-22(2)26(24(4)12-10-20-31)15-14-23(3)11-9-13-27-25(5)16-17-30(8)19-18-29(6,7)21-28(27)30/h11,24,28,31H,9-10,12-21H2,1-8H3/b23-11+

> <INCHI_KEY>
KIXZDOGILWAHJH-FOKLQQMPSA-N

> <FORMULA>
C30H52O

> <MOLECULAR_WEIGHT>
428.7333

> <EXACT_MASS>
428.401816286

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
55.9768387795609

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(8E)-11-(2,4a,7,7-tetramethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)-4,8-dimethyl-5-(propan-2-ylidene)undec-8-en-1-ol

> <ALOGPS_LOGP>
7.57

> <JCHEM_LOGP>
8.425612129333333

> <ALOGPS_LOGS>
-5.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.855589982612845

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9871649416051413

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
139.44989999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.78e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(8E)-11-(2,4a,7,7-tetramethyl-3,4,5,6,8,8a-hexahydronaphthalen-1-yl)-4,8-dimethyl-5-(propan-2-ylidene)undec-8-en-1-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0033204
     RDKit          3D
Camelliol B
 83 84  0  0  0  0  0  0  0  0999 V2000
    5.4254    0.5919   -3.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7957   -0.5583   -2.5299 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9204   -1.4355   -3.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9464   -0.9066   -1.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2093   -2.1015   -0.7757 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0655   -1.9858    0.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9109   -1.1581   -0.3590 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0920    0.2720   -0.7265 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7099   -1.6797   -0.4949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4399   -0.8308   -1.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5243   -0.7775   -0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7721   -0.0684   -0.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1521    0.4286   -1.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4016    0.3654   -2.6506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4710    1.1404   -1.4228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6740    2.0711   -0.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1611    1.5132    1.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9701    2.3573    1.4423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2444    1.7455    2.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7000    0.4890    2.7257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9901   -0.5936    1.7257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1302   -0.3053    0.8068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3892   -1.8298    2.5449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7321   -0.9587    0.9718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7166    0.1094    0.9526 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9625   -0.2631   -0.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2771    0.0769   -1.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7413    0.7031    0.6359 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9642    0.4107    1.8504 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    1.6895    2.7329 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5356    2.7795    2.0496 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8152    0.8043   -4.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3764    1.5455   -2.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4359    0.3754   -3.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3636   -2.4173   -3.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9102   -1.5494   -3.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.9214   -4.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8574   -2.6684   -1.6921 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9744   -2.8595   -0.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2900   -1.7460    1.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6054   -3.0482    0.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4828    0.9453   -0.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7933    0.5030   -1.7717 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1376    0.6091   -0.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4955   -2.7019   -0.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6824   -1.3004   -1.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0389    0.2220   -1.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0828   -0.4081    0.9852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7904   -1.8576    0.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4855   -0.6331   -3.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0030    1.0135   -3.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4334    0.8360   -2.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2705    0.4065   -1.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4527    1.7559   -2.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1725    3.0474   -0.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7529    2.3182   -0.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9315    2.3476    2.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1037    3.4196    1.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0180    1.9731    1.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9116    2.4561    2.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1401    2.2315    1.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9762    0.0846    3.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6279    0.7134    3.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8732   -0.7692   -0.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3437    0.7462    0.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0731   -0.8464    1.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4525   -2.7013    1.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6503   -1.9841    3.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4040   -1.6776    2.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0168   -1.3064   -0.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2566   -1.8716    1.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0703   -0.0490    1.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4114   -1.2035    0.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0799    0.0519   -0.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5922   -0.6826   -1.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2649    1.1175   -1.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4280    1.7276    0.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7923    0.9958    1.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8672    0.3348    1.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3938   -0.4131    2.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5663    1.5161    3.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1289    1.9106    2.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0055    3.6009    2.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 24 25  1  0
  4 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 25 12  1  0
 25 17  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  8 42  1  0
  8 43  1  0
  8 44  1  0
  9 45  1  0
 10 46  1  0
 10 47  1  0
 11 48  1  0
 11 49  1  0
 14 50  1  0
 14 51  1  0
 14 52  1  0
 15 53  1  0
 15 54  1  0
 16 55  1  0
 16 56  1  0
 18 57  1  0
 18 58  1  0
 18 59  1  0
 19 60  1  0
 19 61  1  0
 20 62  1  0
 20 63  1  0
 22 64  1  0
 22 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
 26 73  1  0
 27 74  1  0
 27 75  1  0
 27 76  1  0
 28 77  1  0
 28 78  1  0
 29 79  1  0
 29 80  1  0
 30 81  1  0
 30 82  1  0
 31 83  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       6.668  13.090   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335  10.780   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336  13.090   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.517   1.273   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.527   2.987   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.003  11.550   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.669  10.780   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002   9.240   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.337  10.780   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.668  11.550   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.336  11.550   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.002  10.780   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      14.671  11.550   0.000  0.00  0.00           O+0
CONECT    1   22                                                            
CONECT    2   22                                                            
CONECT    3   23                                                            
CONECT    4   24                                                            
CONECT    5   25                                                            
CONECT    6   29                                                            
CONECT    7   29                                                            
CONECT    8   30                                                            
CONECT    9   11   13                                                       
CONECT   10   12   20                                                       
CONECT   11    9   23                                                       
CONECT   12   10   24                                                       
CONECT   13    9   27                                                       
CONECT   14   15   23                                                       
CONECT   15   14   26                                                       
CONECT   16   17   25                                                       
CONECT   17   16   30                                                       
CONECT   18   19   29                                                       
CONECT   19   18   30                                                       
CONECT   20   10   31                                                       
CONECT   21   28   29                                                       
CONECT   22    1    2   26                                                  
CONECT   23    3   11   14                                                  
CONECT   24    4   12   26                                                  
CONECT   25    5   16   27                                                  
CONECT   26   15   22   24                                                  
CONECT   27   13   25   28                                                  
CONECT   28   21   27   30                                                  
CONECT   29    6    7   18   21                                             
CONECT   30    8   17   19   28                                             
CONECT   31   20                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   64    0
END

COMPND    HMDB0033204
HETATM    1  C1  UNL     1       5.425   0.592  -3.183  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.796  -0.558  -2.530  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.920  -1.435  -3.385  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.946  -0.907  -1.227  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.209  -2.102  -0.776  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.066  -1.986   0.143  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.911  -1.158  -0.359  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.092   0.272  -0.726  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.710  -1.680  -0.495  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.440  -0.831  -1.001  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.524  -0.777  -0.014  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.772  -0.068  -0.228  1.00  0.00           C  
HETATM   13  C13 UNL     1      -3.152   0.429  -1.368  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.402   0.365  -2.651  1.00  0.00           C  
HETATM   15  C15 UNL     1      -4.471   1.140  -1.423  1.00  0.00           C  
HETATM   16  C16 UNL     1      -4.674   2.071  -0.278  1.00  0.00           C  
HETATM   17  C17 UNL     1      -4.161   1.513   1.026  1.00  0.00           C  
HETATM   18  C18 UNL     1      -2.970   2.357   1.442  1.00  0.00           C  
HETATM   19  C19 UNL     1      -5.244   1.746   2.061  1.00  0.00           C  
HETATM   20  C20 UNL     1      -5.700   0.489   2.726  1.00  0.00           C  
HETATM   21  C21 UNL     1      -5.990  -0.594   1.726  1.00  0.00           C  
HETATM   22  C22 UNL     1      -7.130  -0.305   0.807  1.00  0.00           C  
HETATM   23  C23 UNL     1      -6.389  -1.830   2.545  1.00  0.00           C  
HETATM   24  C24 UNL     1      -4.732  -0.959   0.972  1.00  0.00           C  
HETATM   25  C25 UNL     1      -3.717   0.109   0.953  1.00  0.00           C  
HETATM   26  C26 UNL     1       5.963  -0.263  -0.428  1.00  0.00           C  
HETATM   27  C27 UNL     1       7.277   0.077  -1.148  1.00  0.00           C  
HETATM   28  C28 UNL     1       5.741   0.703   0.636  1.00  0.00           C  
HETATM   29  C29 UNL     1       4.964   0.411   1.850  1.00  0.00           C  
HETATM   30  C30 UNL     1       5.066   1.689   2.733  1.00  0.00           C  
HETATM   31  O1  UNL     1       4.536   2.780   2.050  1.00  0.00           O  
HETATM   32  H1  UNL     1       4.815   0.804  -4.124  1.00  0.00           H  
HETATM   33  H2  UNL     1       5.376   1.546  -2.621  1.00  0.00           H  
HETATM   34  H3  UNL     1       6.436   0.375  -3.525  1.00  0.00           H  
HETATM   35  H4  UNL     1       4.364  -2.417  -3.578  1.00  0.00           H  
HETATM   36  H5  UNL     1       2.910  -1.549  -3.003  1.00  0.00           H  
HETATM   37  H6  UNL     1       3.793  -0.921  -4.386  1.00  0.00           H  
HETATM   38  H7  UNL     1       3.857  -2.668  -1.692  1.00  0.00           H  
HETATM   39  H8  UNL     1       4.974  -2.859  -0.360  1.00  0.00           H  
HETATM   40  H9  UNL     1       3.290  -1.746   1.184  1.00  0.00           H  
HETATM   41  H10 UNL     1       2.605  -3.048   0.177  1.00  0.00           H  
HETATM   42  H11 UNL     1       1.483   0.945  -0.058  1.00  0.00           H  
HETATM   43  H12 UNL     1       1.793   0.503  -1.772  1.00  0.00           H  
HETATM   44  H13 UNL     1       3.138   0.609  -0.539  1.00  0.00           H  
HETATM   45  H14 UNL     1       0.496  -2.702  -0.260  1.00  0.00           H  
HETATM   46  H15 UNL     1      -0.682  -1.300  -1.968  1.00  0.00           H  
HETATM   47  H16 UNL     1      -0.039   0.222  -1.099  1.00  0.00           H  
HETATM   48  H17 UNL     1      -1.083  -0.408   0.985  1.00  0.00           H  
HETATM   49  H18 UNL     1      -1.790  -1.858   0.296  1.00  0.00           H  
HETATM   50  H19 UNL     1      -2.486  -0.633  -3.156  1.00  0.00           H  
HETATM   51  H20 UNL     1      -3.003   1.014  -3.394  1.00  0.00           H  
HETATM   52  H21 UNL     1      -1.433   0.836  -2.668  1.00  0.00           H  
HETATM   53  H22 UNL     1      -5.270   0.407  -1.603  1.00  0.00           H  
HETATM   54  H23 UNL     1      -4.453   1.756  -2.369  1.00  0.00           H  
HETATM   55  H24 UNL     1      -4.173   3.047  -0.542  1.00  0.00           H  
HETATM   56  H25 UNL     1      -5.753   2.318  -0.223  1.00  0.00           H  
HETATM   57  H26 UNL     1      -2.931   2.348   2.551  1.00  0.00           H  
HETATM   58  H27 UNL     1      -3.104   3.420   1.145  1.00  0.00           H  
HETATM   59  H28 UNL     1      -2.018   1.973   1.023  1.00  0.00           H  
HETATM   60  H29 UNL     1      -4.912   2.456   2.872  1.00  0.00           H  
HETATM   61  H30 UNL     1      -6.140   2.232   1.620  1.00  0.00           H  
HETATM   62  H31 UNL     1      -4.976   0.085   3.462  1.00  0.00           H  
HETATM   63  H32 UNL     1      -6.628   0.713   3.294  1.00  0.00           H  
HETATM   64  H33 UNL     1      -6.873  -0.769  -0.191  1.00  0.00           H  
HETATM   65  H34 UNL     1      -7.344   0.746   0.623  1.00  0.00           H  
HETATM   66  H35 UNL     1      -8.073  -0.846   1.119  1.00  0.00           H  
HETATM   67  H36 UNL     1      -6.453  -2.701   1.865  1.00  0.00           H  
HETATM   68  H37 UNL     1      -5.650  -1.984   3.367  1.00  0.00           H  
HETATM   69  H38 UNL     1      -7.404  -1.678   2.979  1.00  0.00           H  
HETATM   70  H39 UNL     1      -5.017  -1.306  -0.025  1.00  0.00           H  
HETATM   71  H40 UNL     1      -4.257  -1.872   1.452  1.00  0.00           H  
HETATM   72  H41 UNL     1      -3.070  -0.049   1.885  1.00  0.00           H  
HETATM   73  H42 UNL     1       6.411  -1.203   0.238  1.00  0.00           H  
HETATM   74  H43 UNL     1       8.080   0.052  -0.325  1.00  0.00           H  
HETATM   75  H44 UNL     1       7.592  -0.683  -1.855  1.00  0.00           H  
HETATM   76  H45 UNL     1       7.265   1.117  -1.455  1.00  0.00           H  
HETATM   77  H46 UNL     1       5.428   1.728   0.195  1.00  0.00           H  
HETATM   78  H47 UNL     1       6.792   0.996   1.017  1.00  0.00           H  
HETATM   79  H48 UNL     1       3.867   0.335   1.650  1.00  0.00           H  
HETATM   80  H49 UNL     1       5.394  -0.413   2.412  1.00  0.00           H  
HETATM   81  H50 UNL     1       4.566   1.516   3.704  1.00  0.00           H  
HETATM   82  H51 UNL     1       6.129   1.911   2.940  1.00  0.00           H  
HETATM   83  H52 UNL     1       5.005   3.601   2.286  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3    4    4
CONECT    3   35   36   37
CONECT    4    5   26
CONECT    5    6   38   39
CONECT    6    7   40   41
CONECT    7    8    9    9
CONECT    8   42   43   44
CONECT    9   10   45
CONECT   10   11   46   47
CONECT   11   12   48   49
CONECT   12   13   13   25
CONECT   13   14   15
CONECT   14   50   51   52
CONECT   15   16   53   54
CONECT   16   17   55   56
CONECT   17   18   19   25
CONECT   18   57   58   59
CONECT   19   20   60   61
CONECT   20   21   62   63
CONECT   21   22   23   24
CONECT   22   64   65   66
CONECT   23   67   68   69
CONECT   24   25   70   71
CONECT   25   72
CONECT   26   27   28   73
CONECT   27   74   75   76
CONECT   28   29   77   78
CONECT   29   30   79   80
CONECT   30   31   81   82
CONECT   31   83
END

HMDB0033204
     RDKit          3D
Camelliol B
 83 84  0  0  0  0  0  0  0  0999 V2000
    5.4254    0.5919   -3.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7957   -0.5583   -2.5299 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9204   -1.4355   -3.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9464   -0.9066   -1.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2093   -2.1015   -0.7757 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0655   -1.9858    0.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9109   -1.1581   -0.3590 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0920    0.2720   -0.7265 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7099   -1.6797   -0.4949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4399   -0.8308   -1.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5243   -0.7775   -0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7721   -0.0684   -0.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1521    0.4286   -1.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4016    0.3654   -2.6506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4710    1.1404   -1.4228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6740    2.0711   -0.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1611    1.5132    1.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9701    2.3573    1.4423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2444    1.7455    2.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7000    0.4890    2.7257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9901   -0.5936    1.7257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1302   -0.3053    0.8068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3892   -1.8298    2.5449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7321   -0.9587    0.9718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7166    0.1094    0.9526 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9625   -0.2631   -0.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2771    0.0769   -1.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7413    0.7031    0.6359 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9642    0.4107    1.8504 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    1.6895    2.7329 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5356    2.7795    2.0496 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8152    0.8043   -4.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3764    1.5455   -2.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4359    0.3754   -3.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3636   -2.4173   -3.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9102   -1.5494   -3.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.9214   -4.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8574   -2.6684   -1.6921 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9744   -2.8595   -0.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2900   -1.7460    1.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6054   -3.0482    0.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4828    0.9453   -0.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7933    0.5030   -1.7717 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1376    0.6091   -0.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4955   -2.7019   -0.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6824   -1.3004   -1.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0389    0.2220   -1.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0828   -0.4081    0.9852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7904   -1.8576    0.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4855   -0.6331   -3.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0030    1.0135   -3.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4334    0.8360   -2.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2705    0.4065   -1.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4527    1.7559   -2.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1725    3.0474   -0.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7529    2.3182   -0.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9315    2.3476    2.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1037    3.4196    1.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0180    1.9731    1.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9116    2.4561    2.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1401    2.2315    1.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9762    0.0846    3.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6279    0.7134    3.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8732   -0.7692   -0.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3437    0.7462    0.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0731   -0.8464    1.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4525   -2.7013    1.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6503   -1.9841    3.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4040   -1.6776    2.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0168   -1.3064   -0.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2566   -1.8716    1.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0703   -0.0490    1.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4114   -1.2035    0.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0799    0.0519   -0.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5922   -0.6826   -1.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2649    1.1175   -1.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4280    1.7276    0.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7923    0.9958    1.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8672    0.3348    1.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3938   -0.4131    2.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5663    1.5161    3.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1289    1.9106    2.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0055    3.6009    2.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 24 25  1  0
  4 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 25 12  1  0
 25 17  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  8 42  1  0
  8 43  1  0
  8 44  1  0
  9 45  1  0
 10 46  1  0
 10 47  1  0
 11 48  1  0
 11 49  1  0
 14 50  1  0
 14 51  1  0
 14 52  1  0
 15 53  1  0
 15 54  1  0
 16 55  1  0
 16 56  1  0
 18 57  1  0
 18 58  1  0
 18 59  1  0
 19 60  1  0
 19 61  1  0
 20 62  1  0
 20 63  1  0
 22 64  1  0
 22 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
 26 73  1  0
 27 74  1  0
 27 75  1  0
 27 76  1  0
 28 77  1  0
 28 78  1  0
 29 79  1  0
 29 80  1  0
 30 81  1  0
 30 82  1  0
 31 83  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₀H₅₂O

Average Molecular Weight

428.7333

Monoisotopic Molecular Weight

428.401816286

IUPAC Name

(8E)-11-(2,4a,7,7-tetramethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)-4,8-dimethyl-5-(propan-2-ylidene)undec-8-en-1-ol

Traditional Name

(8E)-11-(2,4a,7,7-tetramethyl-3,4,5,6,8,8a-hexahydronaphthalen-1-yl)-4,8-dimethyl-5-(propan-2-ylidene)undec-8-en-1-ol

CAS Registry Number

220359-72-8

SMILES

CC(CCCO)C(CC\C(C)=C\CCC1=C(C)CCC2(C)CCC(C)(C)CC12)=C(C)C

InChI Identifier

InChI=1S/C30H52O/c1-22(2)26(24(4)12-10-20-31)15-14-23(3)11-9-13-27-25(5)16-17-30(8)19-18-29(6,7)21-28(27)30/h11,24,28,31H,9-10,12-21H2,1-8H3/b23-11+

InChI Key

KIXZDOGILWAHJH-FOKLQQMPSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Diterpenoid
Long chain fatty alcohol
Fatty alcohol
Fatty acyl
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0033204)
Cell membrane (HMDB: HMDB0033204)

Cellular substructure

Extracellular (HMDB: HMDB0033204)
Membrane (HMDB: HMDB0033204)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033204)

Source

Endogenous

Plant

Plant (HMDB: HMDB0033204)

Endogenous (HMDB: HMDB0033204)

Animal

Animal (HMDB: HMDB0033204)

Exogenous

Food

Food (HMDB: HMDB0033204)

Tea

Fat and oil

Fats and oils (FooDB: FOOD00864)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0033204)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0033204)

Cellular process

Cell signaling (HMDB: HMDB0033204)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0033204)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0033204)

Nutrient

Nutrient (HMDB: HMDB0033204)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0033204)

Emulsifier (HMDB: HMDB0033204)

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	4.0e-07 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00068 g/L	ALOGPS
logP	7.57	ALOGPS
logP	8.43	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	16.86	ChemAxon
pKa (Strongest Basic)	-2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	139.45 m³·mol⁻¹	ChemAxon
Polarizability	55.98 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	202.69	31661259
DarkChem	[M-H]-	203.352	31661259
DeepCCS	[M-2H]-	249.523	30932474
DeepCCS	[M+Na]+	224.751	30932474
AllCCS	[M+H]+	216.1	32859911
AllCCS	[M+H-H2O]+	214.2	32859911
AllCCS	[M+NH4]+	217.7	32859911
AllCCS	[M+Na]+	218.2	32859911
AllCCS	[M-H]-	217.6	32859911
AllCCS	[M+Na-2H]-	220.0	32859911
AllCCS	[M+HCOO]-	222.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Camelliol B	CC(CCCO)C(CC\C(C)=C\CCC1=C(C)CCC2(C)CCC(C)(C)CC12)=C(C)C	2543.3	Standard polar	33892256
Camelliol B	CC(CCCO)C(CC\C(C)=C\CCC1=C(C)CCC2(C)CCC(C)(C)CC12)=C(C)C	3173.8	Standard non polar	33892256
Camelliol B	CC(CCCO)C(CC\C(C)=C\CCC1=C(C)CCC2(C)CCC(C)(C)CC12)=C(C)C	3129.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Camelliol B,1TMS,isomer #1	CC(C)=C(CC/C(C)=C/CCC1=C(C)CCC2(C)CCC(C)(C)CC12)C(C)CCCO[Si](C)(C)C	3089.0	Semi standard non polar	33892256
Camelliol B,1TBDMS,isomer #1	CC(C)=C(CC/C(C)=C/CCC1=C(C)CCC2(C)CCC(C)(C)CC12)C(C)CCCO[Si](C)(C)C(C)(C)C	3299.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Camelliol B GC-MS (Non-derivatized) - 70eV, Positive	splash10-08fr-2369500000-4f6c97b2908566123d32	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Camelliol B GC-MS (1 TMS) - 70eV, Positive	splash10-007c-4164900000-361508bd7bfb1f06a980	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Camelliol B GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Camelliol B 10V, Positive-QTOF	splash10-01t9-0223900000-d07317596b7c49f8728f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Camelliol B 20V, Positive-QTOF	splash10-0cki-1693200000-15c1259689f647464b2b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Camelliol B 40V, Positive-QTOF	splash10-0aor-1982000000-6c2e2caa65a696251d57	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Camelliol B 10V, Negative-QTOF	splash10-004i-0001900000-731bcfd9f0d7a9046573	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Camelliol B 20V, Negative-QTOF	splash10-004i-0004900000-a672e23bc77cc2d61cc1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Camelliol B 40V, Negative-QTOF	splash10-000x-5449300000-4904fa57df5a65c1d87d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Camelliol B 10V, Positive-QTOF	splash10-000i-1109000000-535dd978b10e346bc8c1	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Camelliol B 20V, Positive-QTOF	splash10-05mk-8904000000-eefdbc31e7893baa0942	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Camelliol B 40V, Positive-QTOF	splash10-05o1-9400000000-53ce0ffab4db35bd9abc	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Camelliol B 10V, Negative-QTOF	splash10-004i-0002900000-9e889b343e52ccfea752	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Camelliol B 20V, Negative-QTOF	splash10-004i-0103900000-e4789faac6f1ac1bd0f6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Camelliol B 40V, Negative-QTOF	splash10-052b-0049200000-6d6a1fc96d493f1b0af5	2021-09-24	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

FDB011217

KNApSAcK ID

C00049364

Chemspider ID

35013559

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751389

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1833791

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 Camelliol B (HMDB0033204)

MOL for HMDB0033204 (Camelliol B)

3D MOL for HMDB0033204 (Camelliol B)

3D SDF for HMDB0033204 (Camelliol B)

3D-SDF for HMDB0033204 (Camelliol B)

PDB for HMDB0033204 (Camelliol B)

3D PDB for HMDB0033204 (Camelliol B)

SMILES for HMDB0033204 (Camelliol B)

INCHI for HMDB0033204 (Camelliol B)

Structure for HMDB0033204 (Camelliol B)

3D Structure for HMDB0033204 (Camelliol B)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra