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 17:46:49 UTC

Update Date

2022-03-07 02:53:11 UTC

HMDB ID

HMDB0031957

Secondary Accession Numbers

HMDB31957

Metabolite Identification

Common Name

3-Epicycloeucalenol

Description

3-Epicycloeucalenol belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety. 3-Epicycloeucalenol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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


  Mrv0541 05061306152D          

 31 35  0  0  0  0            999 V2000
    8.0438    3.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9157    4.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0311    2.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2685    3.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5606    0.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6083    2.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7705    0.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9030    3.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3966    2.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0636    0.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8758    0.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3024    1.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5318    2.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6195    0.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2803    2.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7167    2.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9045    2.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0924    2.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2266    3.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7202    3.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5794    2.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2803    0.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0730    2.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5318    1.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8121    1.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1561    1.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2485    2.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9682    1.4549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8121    1.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6242    1.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6242    1.3596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0  0  0  0
 11 10  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 17 16  1  0  0  0  0
 19  1  1  0  0  0  0
 19  2  1  0  0  0  0
 20  3  2  0  0  0  0
 20  8  1  0  0  0  0
 20 19  1  0  0  0  0
 21  4  1  0  0  0  0
 21  9  1  0  0  0  0
 22  5  1  0  0  0  0
 23 12  1  0  0  0  0
 23 21  1  0  0  0  0
 24 10  1  0  0  0  0
 24 22  1  0  0  0  0
 25 13  1  0  0  0  0
 25 22  1  0  0  0  0
 26 11  1  0  0  0  0
 27  6  1  0  0  0  0
 27 16  1  0  0  0  0
 27 23  1  0  0  0  0
 28  7  1  0  0  0  0
 28 14  1  0  0  0  0
 28 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 15  1  0  0  0  0
 29 18  1  0  0  0  0
 29 24  1  0  0  0  0
 30 17  1  0  0  0  0
 30 18  1  0  0  0  0
 30 26  1  0  0  0  0
 30 29  1  0  0  0  0
 31 25  1  0  0  0  0
M  END

HMDB0031957
     RDKit          3D
3-Epicycloeucalenol
 81 85  0  0  0  0  0  0  0  0999 V2000
   -4.5238    1.7789   -0.5902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3194    0.7595   -0.8107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7826   -0.5282   -1.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2953   -0.7051   -1.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9197   -0.7234    0.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7080   -1.9387    0.8600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5039   -0.9946    0.6152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4082   -0.9446    2.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0113   -0.4019    2.4653 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6606   -0.5884    1.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7816   -2.1044    0.9625 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8809    0.1288    0.8573 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9603    0.2775    1.9001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9243    1.2838    1.2813 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0890    1.0500   -0.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4918    1.3388   -0.6780 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5083    2.3998   -1.7913 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3235    0.2179   -1.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6431    0.4301   -0.6589 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9417   -1.1670   -0.7497 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8445   -1.0035    0.3411 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7784   -0.3504   -0.4281 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0317   -1.3112   -1.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3339   -0.3392   -0.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4493    0.4438   -1.3924 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0397   -0.1027   -1.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4390   -0.0646    0.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7963    1.3601    0.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7839    0.9488   -0.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2946    0.0067    0.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4945    0.6998   -1.8610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9267    2.7452   -0.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4820    1.7597   -0.7603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1171   -0.6613   -2.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3498   -1.3153   -0.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0493   -1.6974   -1.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8567    0.1281   -1.7423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3880    0.1308    0.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0016   -2.6296    0.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0777   -2.5754    1.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5749   -1.6298    1.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2952   -2.0406    0.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5503   -1.9424    2.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1294   -0.2053    2.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4380   -1.1221    3.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0113    0.5632    2.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6471   -2.4107   -0.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0818   -2.6750    1.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7943   -2.3543    1.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5834    1.2295    0.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4848    0.7922    2.7927 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3682   -0.6315    2.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4179    2.2886    1.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8712    1.3759    1.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4457    1.7804   -0.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9874    1.8732    0.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3764    3.0785   -1.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6203    1.8767   -2.7790 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5370    2.9364   -1.8379 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    0.2285   -2.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6045    0.8713    0.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7738   -1.7312   -0.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4845   -1.6881   -1.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4021   -0.4473    1.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6203   -2.0012    0.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1584   -1.3604   -2.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9245   -2.3829   -0.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6977    0.4037   -2.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4550    1.5142   -1.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0852   -1.0796   -1.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5723    0.6171   -1.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2104    1.8198    1.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7639    2.0402   -0.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8622    1.4330    0.9370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9863    1.9731   -0.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6278    0.0448    1.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4746   -1.0099    0.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2791    0.4067    0.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6031    0.6696   -1.7383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1726   -0.3035   -2.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1930    1.4581   -2.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
  2 29  1  0
 29 30  1  0
 29 31  1  0
 27  7  1  0
 27 10  1  0
 24 12  1  0
 22 15  1  0
 24 22  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  0
  8 43  1  0
  8 44  1  0
  9 45  1  0
  9 46  1  0
 11 47  1  0
 11 48  1  0
 11 49  1  0
 12 50  1  0
 13 51  1  0
 13 52  1  0
 14 53  1  0
 14 54  1  0
 15 55  1  0
 16 56  1  0
 17 57  1  0
 17 58  1  0
 17 59  1  0
 18 60  1  0
 19 61  1  0
 20 62  1  0
 20 63  1  0
 21 64  1  0
 21 65  1  0
 23 66  1  0
 23 67  1  0
 25 68  1  0
 25 69  1  0
 26 70  1  0
 26 71  1  0
 28 72  1  0
 28 73  1  0
 28 74  1  0
 29 75  1  0
 30 76  1  0
 30 77  1  0
 30 78  1  0
 31 79  1  0
 31 80  1  0
 31 81  1  0
M  END


  Mrv0541 05061306152D          

 31 35  0  0  0  0            999 V2000
    8.0438    3.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9157    4.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0311    2.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2685    3.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5606    0.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6083    2.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7705    0.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9030    3.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3966    2.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0636    0.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8758    0.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3024    1.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5318    2.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6195    0.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2803    2.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7167    2.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9045    2.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0924    2.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2266    3.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7202    3.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5794    2.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2803    0.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0730    2.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5318    1.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8121    1.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1561    1.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2485    2.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9682    1.4549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8121    1.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6242    1.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6242    1.3596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0  0  0  0
 11 10  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 17 16  1  0  0  0  0
 19  1  1  0  0  0  0
 19  2  1  0  0  0  0
 20  3  2  0  0  0  0
 20  8  1  0  0  0  0
 20 19  1  0  0  0  0
 21  4  1  0  0  0  0
 21  9  1  0  0  0  0
 22  5  1  0  0  0  0
 23 12  1  0  0  0  0
 23 21  1  0  0  0  0
 24 10  1  0  0  0  0
 24 22  1  0  0  0  0
 25 13  1  0  0  0  0
 25 22  1  0  0  0  0
 26 11  1  0  0  0  0
 27  6  1  0  0  0  0
 27 16  1  0  0  0  0
 27 23  1  0  0  0  0
 28  7  1  0  0  0  0
 28 14  1  0  0  0  0
 28 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 15  1  0  0  0  0
 29 18  1  0  0  0  0
 29 24  1  0  0  0  0
 30 17  1  0  0  0  0
 30 18  1  0  0  0  0
 30 26  1  0  0  0  0
 30 29  1  0  0  0  0
 31 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031957

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C(=C)CCC(C)C1CCC2(C)C3CCC4C(C)C(O)CCC44CC34CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C30H50O/c1-19(2)20(3)8-9-21(4)23-12-14-28(7)26-11-10-24-22(5)25(31)13-15-29(24)18-30(26,29)17-16-27(23,28)6/h19,21-26,31H,3,8-18H2,1-2,4-7H3

> <INCHI_KEY>
HUNLTIZKNQDZEI-UHFFFAOYSA-N

> <FORMULA>
C30H50O

> <MOLECULAR_WEIGHT>
426.7174

> <EXACT_MASS>
426.386166222

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
55.0056950769378

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7,12,16-trimethyl-15-(6-methyl-5-methylideneheptan-2-yl)pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-ol

> <ALOGPS_LOGP>
5.99

> <JCHEM_LOGP>
7.514614296000002

> <ALOGPS_LOGS>
-6.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.892582276698388

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0961845121721243

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
131.11119999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.44e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7,12,16-trimethyl-15-(6-methyl-5-methylideneheptan-2-yl)pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0031957
     RDKit          3D
3-Epicycloeucalenol
 81 85  0  0  0  0  0  0  0  0999 V2000
   -4.5238    1.7789   -0.5902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3194    0.7595   -0.8107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7826   -0.5282   -1.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2953   -0.7051   -1.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9197   -0.7234    0.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7080   -1.9387    0.8600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5039   -0.9946    0.6152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4082   -0.9446    2.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0113   -0.4019    2.4653 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6606   -0.5884    1.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7816   -2.1044    0.9625 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8809    0.1288    0.8573 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9603    0.2775    1.9001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9243    1.2838    1.2813 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0890    1.0500   -0.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4918    1.3388   -0.6780 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5083    2.3998   -1.7913 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3235    0.2179   -1.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6431    0.4301   -0.6589 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9417   -1.1670   -0.7497 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8445   -1.0035    0.3411 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7784   -0.3504   -0.4281 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0317   -1.3112   -1.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3339   -0.3392   -0.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4493    0.4438   -1.3924 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0397   -0.1027   -1.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4390   -0.0646    0.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7963    1.3601    0.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7839    0.9488   -0.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2946    0.0067    0.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4945    0.6998   -1.8610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9267    2.7452   -0.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4820    1.7597   -0.7603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1171   -0.6613   -2.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3498   -1.3153   -0.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0493   -1.6974   -1.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8567    0.1281   -1.7423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3880    0.1308    0.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0016   -2.6296    0.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0777   -2.5754    1.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5749   -1.6298    1.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2952   -2.0406    0.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5503   -1.9424    2.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1294   -0.2053    2.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4380   -1.1221    3.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0113    0.5632    2.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6471   -2.4107   -0.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0818   -2.6750    1.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7943   -2.3543    1.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5834    1.2295    0.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4848    0.7922    2.7927 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3682   -0.6315    2.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4179    2.2886    1.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8712    1.3759    1.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4457    1.7804   -0.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9874    1.8732    0.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3764    3.0785   -1.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6203    1.8767   -2.7790 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5370    2.9364   -1.8379 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    0.2285   -2.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6045    0.8713    0.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7738   -1.7312   -0.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4845   -1.6881   -1.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4021   -0.4473    1.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6203   -2.0012    0.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1584   -1.3604   -2.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9245   -2.3829   -0.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6977    0.4037   -2.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4550    1.5142   -1.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0852   -1.0796   -1.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5723    0.6171   -1.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2104    1.8198    1.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7639    2.0402   -0.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8622    1.4330    0.9370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9863    1.9731   -0.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6278    0.0448    1.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4746   -1.0099    0.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2791    0.4067    0.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6031    0.6696   -1.7383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1726   -0.3035   -2.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1930    1.4581   -2.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
  2 29  1  0
 29 30  1  0
 29 31  1  0
 27  7  1  0
 27 10  1  0
 24 12  1  0
 22 15  1  0
 24 22  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  0
  8 43  1  0
  8 44  1  0
  9 45  1  0
  9 46  1  0
 11 47  1  0
 11 48  1  0
 11 49  1  0
 12 50  1  0
 13 51  1  0
 13 52  1  0
 14 53  1  0
 14 54  1  0
 15 55  1  0
 16 56  1  0
 17 57  1  0
 17 58  1  0
 17 59  1  0
 18 60  1  0
 19 61  1  0
 20 62  1  0
 20 63  1  0
 21 64  1  0
 21 65  1  0
 23 66  1  0
 23 67  1  0
 25 68  1  0
 25 69  1  0
 26 70  1  0
 26 71  1  0
 28 72  1  0
 28 73  1  0
 28 74  1  0
 29 75  1  0
 30 76  1  0
 30 77  1  0
 30 78  1  0
 31 79  1  0
 31 80  1  0
 31 81  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      15.015   7.130   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.909   8.767   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.125   4.698   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.968   6.757   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.046   0.183   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.735   5.550   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.172   1.221   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.019   6.335   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.074   5.119   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.985   0.725   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.501   0.996   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.031   2.635   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.993   4.257   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.756   1.771   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.523   4.528   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.071   5.342   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.555   5.071   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.039   4.799   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.490   7.340   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.544   6.125   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.548   5.330   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.523   1.632   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.603   4.114   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.993   1.903   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.516   2.809   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.025   2.445   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.064   4.164   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.541   2.716   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.516   3.351   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.032   3.622   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -3.032   2.538   0.000  0.00  0.00           O+0
CONECT    1   19                                                            
CONECT    2   19                                                            
CONECT    3   20                                                            
CONECT    4   21                                                            
CONECT    5   22                                                            
CONECT    6   27                                                            
CONECT    7   28                                                            
CONECT    8    9   20                                                       
CONECT    9    8   21                                                       
CONECT   10   11   24                                                       
CONECT   11   10   26                                                       
CONECT   12   14   23                                                       
CONECT   13   15   25                                                       
CONECT   14   12   28                                                       
CONECT   15   13   29                                                       
CONECT   16   17   27                                                       
CONECT   17   16   30                                                       
CONECT   18   29   30                                                       
CONECT   19    1    2   20                                                  
CONECT   20    3    8   19                                                  
CONECT   21    4    9   23                                                  
CONECT   22    5   24   25                                                  
CONECT   23   12   21   27                                                  
CONECT   24   10   22   29                                                  
CONECT   25   13   22   31                                                  
CONECT   26   11   28   30                                                  
CONECT   27    6   16   23   28                                             
CONECT   28    7   14   26   27                                             
CONECT   29   15   18   24   30                                             
CONECT   30   17   18   26   29                                             
CONECT   31   25                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   70    0
END

COMPND    HMDB0031957
HETATM    1  C1  UNL     1      -4.524   1.779  -0.590  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.319   0.760  -0.811  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.783  -0.528  -1.286  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.295  -0.705  -1.160  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.920  -0.723   0.296  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.708  -1.939   0.860  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.504  -0.995   0.615  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.408  -0.945   2.153  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.011  -0.402   2.465  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.661  -0.588   1.180  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.782  -2.104   0.963  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.881   0.129   0.857  1.00  0.00           C  
HETATM   13  C13 UNL     1       2.960   0.278   1.900  1.00  0.00           C  
HETATM   14  C14 UNL     1       3.924   1.284   1.281  1.00  0.00           C  
HETATM   15  C15 UNL     1       4.089   1.050  -0.242  1.00  0.00           C  
HETATM   16  C16 UNL     1       5.492   1.339  -0.678  1.00  0.00           C  
HETATM   17  C17 UNL     1       5.508   2.400  -1.791  1.00  0.00           C  
HETATM   18  C18 UNL     1       6.324   0.218  -1.133  1.00  0.00           C  
HETATM   19  O1  UNL     1       7.643   0.430  -0.659  1.00  0.00           O  
HETATM   20  C19 UNL     1       5.942  -1.167  -0.750  1.00  0.00           C  
HETATM   21  C20 UNL     1       4.844  -1.003   0.341  1.00  0.00           C  
HETATM   22  C21 UNL     1       3.778  -0.350  -0.428  1.00  0.00           C  
HETATM   23  C22 UNL     1       3.032  -1.311  -1.102  1.00  0.00           C  
HETATM   24  C23 UNL     1       2.334  -0.339  -0.449  1.00  0.00           C  
HETATM   25  C24 UNL     1       1.449   0.444  -1.392  1.00  0.00           C  
HETATM   26  C25 UNL     1       0.040  -0.103  -1.183  1.00  0.00           C  
HETATM   27  C26 UNL     1      -0.439  -0.065   0.221  1.00  0.00           C  
HETATM   28  C27 UNL     1      -0.796   1.360   0.563  1.00  0.00           C  
HETATM   29  C28 UNL     1      -6.784   0.949  -0.562  1.00  0.00           C  
HETATM   30  C29 UNL     1      -7.295   0.007   0.511  1.00  0.00           C  
HETATM   31  C30 UNL     1      -7.495   0.700  -1.861  1.00  0.00           C  
HETATM   32  H1  UNL     1      -4.927   2.745  -0.230  1.00  0.00           H  
HETATM   33  H2  UNL     1      -3.482   1.760  -0.760  1.00  0.00           H  
HETATM   34  H3  UNL     1      -5.117  -0.661  -2.351  1.00  0.00           H  
HETATM   35  H4  UNL     1      -5.350  -1.315  -0.736  1.00  0.00           H  
HETATM   36  H5  UNL     1      -3.049  -1.697  -1.636  1.00  0.00           H  
HETATM   37  H6  UNL     1      -2.857   0.128  -1.742  1.00  0.00           H  
HETATM   38  H7  UNL     1      -3.388   0.131   0.805  1.00  0.00           H  
HETATM   39  H8  UNL     1      -4.002  -2.630   0.015  1.00  0.00           H  
HETATM   40  H9  UNL     1      -3.078  -2.575   1.503  1.00  0.00           H  
HETATM   41  H10 UNL     1      -4.575  -1.630   1.451  1.00  0.00           H  
HETATM   42  H11 UNL     1      -1.295  -2.041   0.257  1.00  0.00           H  
HETATM   43  H12 UNL     1      -1.550  -1.942   2.560  1.00  0.00           H  
HETATM   44  H13 UNL     1      -2.129  -0.205   2.561  1.00  0.00           H  
HETATM   45  H14 UNL     1       0.438  -1.122   3.211  1.00  0.00           H  
HETATM   46  H15 UNL     1      -0.011   0.563   2.941  1.00  0.00           H  
HETATM   47  H16 UNL     1       0.647  -2.411  -0.068  1.00  0.00           H  
HETATM   48  H17 UNL     1       0.082  -2.675   1.605  1.00  0.00           H  
HETATM   49  H18 UNL     1       1.794  -2.354   1.372  1.00  0.00           H  
HETATM   50  H19 UNL     1       1.583   1.230   0.783  1.00  0.00           H  
HETATM   51  H20 UNL     1       2.485   0.792   2.793  1.00  0.00           H  
HETATM   52  H21 UNL     1       3.368  -0.631   2.288  1.00  0.00           H  
HETATM   53  H22 UNL     1       3.418   2.289   1.403  1.00  0.00           H  
HETATM   54  H23 UNL     1       4.871   1.376   1.797  1.00  0.00           H  
HETATM   55  H24 UNL     1       3.446   1.780  -0.772  1.00  0.00           H  
HETATM   56  H25 UNL     1       5.987   1.873   0.187  1.00  0.00           H  
HETATM   57  H26 UNL     1       6.376   3.078  -1.678  1.00  0.00           H  
HETATM   58  H27 UNL     1       5.620   1.877  -2.779  1.00  0.00           H  
HETATM   59  H28 UNL     1       4.537   2.936  -1.838  1.00  0.00           H  
HETATM   60  H29 UNL     1       6.464   0.228  -2.257  1.00  0.00           H  
HETATM   61  H30 UNL     1       7.605   0.871   0.249  1.00  0.00           H  
HETATM   62  H31 UNL     1       6.774  -1.731  -0.317  1.00  0.00           H  
HETATM   63  H32 UNL     1       5.485  -1.688  -1.632  1.00  0.00           H  
HETATM   64  H33 UNL     1       5.402  -0.447   1.091  1.00  0.00           H  
HETATM   65  H34 UNL     1       4.620  -2.001   0.776  1.00  0.00           H  
HETATM   66  H35 UNL     1       3.158  -1.360  -2.224  1.00  0.00           H  
HETATM   67  H36 UNL     1       2.925  -2.383  -0.759  1.00  0.00           H  
HETATM   68  H37 UNL     1       1.698   0.404  -2.441  1.00  0.00           H  
HETATM   69  H38 UNL     1       1.455   1.514  -1.084  1.00  0.00           H  
HETATM   70  H39 UNL     1      -0.085  -1.080  -1.683  1.00  0.00           H  
HETATM   71  H40 UNL     1      -0.572   0.617  -1.809  1.00  0.00           H  
HETATM   72  H41 UNL     1      -0.210   1.820   1.360  1.00  0.00           H  
HETATM   73  H42 UNL     1      -0.764   2.040  -0.314  1.00  0.00           H  
HETATM   74  H43 UNL     1      -1.862   1.433   0.937  1.00  0.00           H  
HETATM   75  H44 UNL     1      -6.986   1.973  -0.205  1.00  0.00           H  
HETATM   76  H45 UNL     1      -6.628   0.045   1.399  1.00  0.00           H  
HETATM   77  H46 UNL     1      -7.475  -1.010   0.144  1.00  0.00           H  
HETATM   78  H47 UNL     1      -8.279   0.407   0.841  1.00  0.00           H  
HETATM   79  H48 UNL     1      -8.603   0.670  -1.738  1.00  0.00           H  
HETATM   80  H49 UNL     1      -7.173  -0.303  -2.257  1.00  0.00           H  
HETATM   81  H50 UNL     1      -7.193   1.458  -2.597  1.00  0.00           H  
CONECT    1    2    2   32   33
CONECT    2    3   29
CONECT    3    4   34   35
CONECT    4    5   36   37
CONECT    5    6    7   38
CONECT    6   39   40   41
CONECT    7    8   27   42
CONECT    8    9   43   44
CONECT    9   10   45   46
CONECT   10   11   12   27
CONECT   11   47   48   49
CONECT   12   13   24   50
CONECT   13   14   51   52
CONECT   14   15   53   54
CONECT   15   16   22   55
CONECT   16   17   18   56
CONECT   17   57   58   59
CONECT   18   19   20   60
CONECT   19   61
CONECT   20   21   62   63
CONECT   21   22   64   65
CONECT   22   23   24
CONECT   23   24   66   67
CONECT   24   25
CONECT   25   26   68   69
CONECT   26   27   70   71
CONECT   27   28
CONECT   28   72   73   74
CONECT   29   30   31   75
CONECT   30   76   77   78
CONECT   31   79   80   81
END

HMDB0031957
     RDKit          3D
3-Epicycloeucalenol
 81 85  0  0  0  0  0  0  0  0999 V2000
   -4.5238    1.7789   -0.5902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3194    0.7595   -0.8107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7826   -0.5282   -1.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2953   -0.7051   -1.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9197   -0.7234    0.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7080   -1.9387    0.8600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5039   -0.9946    0.6152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4082   -0.9446    2.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0113   -0.4019    2.4653 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6606   -0.5884    1.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7816   -2.1044    0.9625 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8809    0.1288    0.8573 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9603    0.2775    1.9001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9243    1.2838    1.2813 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0890    1.0500   -0.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4918    1.3388   -0.6780 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5083    2.3998   -1.7913 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3235    0.2179   -1.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6431    0.4301   -0.6589 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9417   -1.1670   -0.7497 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8445   -1.0035    0.3411 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7784   -0.3504   -0.4281 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0317   -1.3112   -1.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3339   -0.3392   -0.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4493    0.4438   -1.3924 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0397   -0.1027   -1.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4390   -0.0646    0.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7963    1.3601    0.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7839    0.9488   -0.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2946    0.0067    0.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4945    0.6998   -1.8610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9267    2.7452   -0.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4820    1.7597   -0.7603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1171   -0.6613   -2.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3498   -1.3153   -0.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0493   -1.6974   -1.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8567    0.1281   -1.7423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3880    0.1308    0.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0016   -2.6296    0.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0777   -2.5754    1.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5749   -1.6298    1.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2952   -2.0406    0.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5503   -1.9424    2.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1294   -0.2053    2.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4380   -1.1221    3.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0113    0.5632    2.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6471   -2.4107   -0.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0818   -2.6750    1.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7943   -2.3543    1.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5834    1.2295    0.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4848    0.7922    2.7927 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3682   -0.6315    2.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4179    2.2886    1.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8712    1.3759    1.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4457    1.7804   -0.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9874    1.8732    0.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3764    3.0785   -1.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6203    1.8767   -2.7790 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5370    2.9364   -1.8379 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    0.2285   -2.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6045    0.8713    0.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7738   -1.7312   -0.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4845   -1.6881   -1.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4021   -0.4473    1.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6203   -2.0012    0.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1584   -1.3604   -2.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9245   -2.3829   -0.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6977    0.4037   -2.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4550    1.5142   -1.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0852   -1.0796   -1.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5723    0.6171   -1.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2104    1.8198    1.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7639    2.0402   -0.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8622    1.4330    0.9370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9863    1.9731   -0.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6278    0.0448    1.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4746   -1.0099    0.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2791    0.4067    0.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6031    0.6696   -1.7383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1726   -0.3035   -2.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1930    1.4581   -2.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
  2 29  1  0
 29 30  1  0
 29 31  1  0
 27  7  1  0
 27 10  1  0
 24 12  1  0
 22 15  1  0
 24 22  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  0
  8 43  1  0
  8 44  1  0
  9 45  1  0
  9 46  1  0
 11 47  1  0
 11 48  1  0
 11 49  1  0
 12 50  1  0
 13 51  1  0
 13 52  1  0
 14 53  1  0
 14 54  1  0
 15 55  1  0
 16 56  1  0
 17 57  1  0
 17 58  1  0
 17 59  1  0
 18 60  1  0
 19 61  1  0
 20 62  1  0
 20 63  1  0
 21 64  1  0
 21 65  1  0
 23 66  1  0
 23 67  1  0
 25 68  1  0
 25 69  1  0
 26 70  1  0
 26 71  1  0
 28 72  1  0
 28 73  1  0
 28 74  1  0
 29 75  1  0
 30 76  1  0
 30 77  1  0
 30 78  1  0
 31 79  1  0
 31 80  1  0
 31 81  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₀H₅₀O

Average Molecular Weight

426.7174

Monoisotopic Molecular Weight

426.386166222

IUPAC Name

7,12,16-trimethyl-15-(6-methyl-5-methylideneheptan-2-yl)pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-ol

Traditional Name

7,12,16-trimethyl-15-(6-methyl-5-methylideneheptan-2-yl)pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-ol

CAS Registry Number

Not Available

SMILES

CC(C)C(=C)CCC(C)C1CCC2(C)C3CCC4C(C)C(O)CCC44CC34CCC12C

InChI Identifier

InChI=1S/C30H50O/c1-19(2)20(3)8-9-21(4)23-12-14-28(7)26-11-10-24-22(5)25(31)13-15-29(24)18-30(26,29)17-16-27(23,28)6/h19,21-26,31H,3,8-18H2,1-2,4-7H3

InChI Key

HUNLTIZKNQDZEI-UHFFFAOYSA-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
Triterpenoid
Cycloartane-skeleton
9b,19-cyclo-lanostane-skeleton
Hydroxysteroid
3-hydroxysteroid
Cyclic alcohol
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

a small molecule (CYCLOEUCALENOL )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Herbs and Spices (FooDB: FOOD00866)

Nut

Almond (FooDB: FOOD00148)
Brazil nut (FooDB: FOOD00024)
Cashew nut (FooDB: FOOD00011)
Chestnut (FooDB: FOOD00045)
Hazelnut (FooDB: FOOD00376)
Peanut (FooDB: FOOD00016)
Pecan nut (FooDB: FOOD00044)
Pine nut (FooDB: FOOD00138)
Pistachio (FooDB: FOOD00140)
Walnut (FooDB: FOOD00608)
Acorn (FooDB: FOOD00282)
Beech nut (FooDB: FOOD00299)
Butternut (FooDB: FOOD00316)
Chinese chestnut (FooDB: FOOD00331)
European chestnut (FooDB: FOOD00363)
Hickory nut (FooDB: FOOD00377)
Macadamia nut (FooDB: FOOD00525)
Mixed nuts (FooDB: FOOD00771)
Pili nut (FooDB: FOOD00432)
Colorado pinyon (FooDB: FOOD00433)
Black walnut (FooDB: FOOD00093)
Common walnut (FooDB: FOOD00094)
Japanese chestnut (FooDB: FOOD00385)
Common hazelnut (FooDB: FOOD00062)
Macadamia nut (M. tetraphylla) (FooDB: FOOD00225)
Japanese walnut (FooDB: FOOD00240)
Nuts (FooDB: FOOD00869)

Fruit

Pome

Drupe

Apricot (FooDB: FOOD00144)
Prunus (Cherry, Plum) (FooDB: FOOD00143)
Nectarine (FooDB: FOOD00229)
Peach (FooDB: FOOD00149)
European plum (FooDB: FOOD00147)
Sour cherry (FooDB: FOOD00146)
Sweet cherry (FooDB: FOOD00145)
Common chokecherry (FooDB: FOOD00562)
Peach (var.) (FooDB: FOOD00230)

Tropical fruit

Berry

Bilberry (FooDB: FOOD00193)
Rubus (Blackberry, Raspberry) (FooDB: FOOD00160)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Elderberry (FooDB: FOOD00358)
Gooseberry (FooDB: FOOD00157)
Grape (FooDB: FOOD00369)
Lingonberry (FooDB: FOOD00194)
Loganberry (FooDB: FOOD00400)
Strawberry (FooDB: FOOD00083)
Boysenberry (FooDB: FOOD00542)
American cranberry (FooDB: FOOD00192)
Common grape (FooDB: FOOD00204)
Strawberry guava (FooDB: FOOD00482)
Black mulberry (FooDB: FOOD00117)
Red raspberry (FooDB: FOOD00162)
Muscadine grape (FooDB: FOOD00203)
Salmonberry (FooDB: FOOD00456)
Alaska blueberry (FooDB: FOOD00380)
Sea-buckthornberry (FooDB: FOOD00087)
Black elderberry (FooDB: FOOD00166)
Black crowberry (FooDB: FOOD00075)
Black huckleberry (FooDB: FOOD00084)
Mulberry (FooDB: FOOD00116)
Black chokeberry (FooDB: FOOD00136)
Cloudberry (FooDB: FOOD00161)
Black raspberry (FooDB: FOOD00163)
Rowanberry (FooDB: FOOD00176)
Lowbush blueberry (FooDB: FOOD00189)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
Arctic blackberry (FooDB: FOOD00207)
Bayberry (FooDB: FOOD00209)
Elliott's blueberry (FooDB: FOOD00210)
Canada blueberry (FooDB: FOOD00211)
Bog bilberry (FooDB: FOOD00212)
Buffalo currant (FooDB: FOOD00213)
European cranberry (FooDB: FOOD00217)
Deerberry (FooDB: FOOD00218)
Cascade huckleberry (FooDB: FOOD00220)
Oval-leaf huckleberry (FooDB: FOOD00221)
Evergreen huckleberry (FooDB: FOOD00222)
Red huckleberry (FooDB: FOOD00223)
Summer grape (FooDB: FOOD00227)
Fox grape (FooDB: FOOD00228)
Half-highbush blueberry (FooDB: FOOD00248)
Jostaberry (FooDB: FOOD00257)
Sweet rowanberry (FooDB: FOOD00265)
Skunk currant (FooDB: FOOD00267)
Squashberry (FooDB: FOOD00344)
Ohelo berry (FooDB: FOOD00419)
Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)

Other fruit

Date (FooDB: FOOD00135)
Fig (FooDB: FOOD00081)
Jujube (FooDB: FOOD00388)

Citrus

Grapefruit (FooDB: FOOD00256)
Lemon (FooDB: FOOD00054)
Lime (FooDB: FOOD00053)
Sweet orange (FooDB: FOOD00057)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Persian lime (FooDB: FOOD00543)
Pummelo (FooDB: FOOD00055)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Citrus (FooDB: FOOD00859)

Fruits (FooDB: FOOD00871)

Vegetable

Shoot vegetable

Fruit vegetable

Eggplant (FooDB: FOOD00174)
Avocado (FooDB: FOOD00130)
Groundcherry (FooDB: FOOD00371)
Olive (FooDB: FOOD00121)
Pepper (FooDB: FOOD00040)
Garden tomato (FooDB: FOOD00171)
Mexican groundcherry (FooDB: FOOD00491)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Garden tomato (var.) (FooDB: FOOD00173)
Cherry tomato (FooDB: FOOD00172)
Pepper (C. baccatum) (FooDB: FOOD00231)
Pepper (C. chinense) (FooDB: FOOD00232)
Pepper (Capsicum) (FooDB: FOOD00233)
Pepper (C. frutescens) (FooDB: FOOD00428)
Pepper (C. pubescens) (FooDB: FOOD00849)
Orange bell pepper (FooDB: FOOD00879)

Root vegetable

Cabbage

Leaf vegetable

Lettuce (FooDB: FOOD00095)
Swiss chard (FooDB: FOOD00237)
Garden cress (FooDB: FOOD00099)
Endive (FooDB: FOOD00048)
Spinach (FooDB: FOOD00178)
Common beet (FooDB: FOOD00025)
Garland chrysanthemum (FooDB: FOOD00333)
Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
New Zealand spinach (FooDB: FOOD00415)
Swamp cabbage (FooDB: FOOD00091)
Rocket salad (ssp.) (FooDB: FOOD00077)
Yautia (FooDB: FOOD00510)
Romaine lettuce (FooDB: FOOD00888)
Rocket salad (FooDB: FOOD00244)
Chicory leaves (FooDB: FOOD00250)
Corn salad (FooDB: FOOD00340)
Malabar spinach (FooDB: FOOD00404)
Ostrich fern (FooDB: FOOD00556)
Green vegetables (FooDB: FOOD00872)

Mushroom

Tuber

Onion-family vegetable

Leek (FooDB: FOOD00007)
Allium (FooDB: FOOD00005)
Wild leek (FooDB: FOOD00396)
Shallot (FooDB: FOOD00243)
Garden onion (FooDB: FOOD00006)
Garden onion (var.) (FooDB: FOOD00226)
Onion-family vegetables (FooDB: FOOD00855)
Green onion (FooDB: FOOD00963)
Red onion (FooDB: FOOD00962)

Other vegetable

Okra (FooDB: FOOD00420)
Horseradish tree (FooDB: FOOD00379)
Sacred lotus (FooDB: FOOD00402)
Tree fern (FooDB: FOOD00797)
Chinese water chestnut (FooDB: FOOD00332)
Nopal (FooDB: FOOD00416)
Carob (FooDB: FOOD00321)
Agave (FooDB: FOOD00563)
Narrowleaf cattail (FooDB: FOOD00564)
Giant butterbur (FooDB: FOOD00314)
Sesbania flower (FooDB: FOOD00469)

Stalk vegetable

Brassica

Brassicas (FooDB: FOOD00857)

Cereal and cereal product

Other bread

Other bread (FooDB: FOOD00269)

Cereal

Cereal product

Dough

Sourdough (FooDB: FOOD00275)

Cereals and cereal products (FooDB: FOOD00858)

Pulse

Bean

Lentil

Lentils (FooDB: FOOD00098)

Pea

Other pulse

White lupine (FooDB: FOOD00403)
Lupine (FooDB: FOOD00104)

Pulses (FooDB: FOOD00867)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Other soy product (FooDB: FOOD00271)

Abalone (FooDB: FOOD00279)
Conch (FooDB: FOOD00611)

Gourd

Chayote (FooDB: FOOD00325)
Cucumber (FooDB: FOOD00065)
Muskmelon (FooDB: FOOD00064)
Cucurbita (FooDB: FOOD00066)
Watermelon (FooDB: FOOD00052)
Bitter gourd (FooDB: FOOD00115)
Calabash (FooDB: FOOD00318)
Towel gourd (FooDB: FOOD00492)
Winter squash (FooDB: FOOD00283)
Butternut squash (FooDB: FOOD00317)
Wax gourd (FooDB: FOOD00499)
Green zucchini (FooDB: FOOD00875)
Yellow zucchini (FooDB: FOOD00876)
Japanese pumpkin (FooDB: FOOD00886)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)
Tinda (FooDB: FOOD00559)
Horned melon (FooDB: FOOD00761)

Tea

Herbal tea

Greenthread tea (FooDB: FOOD00820)

Coffee and coffee product

Coffee

Arabica coffee (FooDB: FOOD00059)

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Steroid Biosynthesis (PathBank: SMP0121236)

Role

Biological role

anti bacterial (HMDB: HMDB0250643)
anti staphylococcic (HMDB: HMDB0250643)

Industrial application

Agriculture

Pesticide

Insecticide

pesticide (HMDB: HMDB0250643)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	121 - 122 °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	0.00014 g/L	ALOGPS
logP	5.99	ALOGPS
logP	7.51	ChemAxon
logS	-6.5	ALOGPS
pKa (Strongest Acidic)	18.89	ChemAxon
pKa (Strongest Basic)	-1.1	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	5	ChemAxon
Refractivity	131.11 m³·mol⁻¹	ChemAxon
Polarizability	55.01 Å³	ChemAxon
Number of Rings	5	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]+	201.556	31661259
DarkChem	[M-H]-	194.437	31661259
DeepCCS	[M-2H]-	242.067	30932474
DeepCCS	[M+Na]+	217.295	30932474
AllCCS	[M+H]+	212.5	32859911
AllCCS	[M+H-H2O]+	210.7	32859911
AllCCS	[M+NH4]+	214.1	32859911
AllCCS	[M+Na]+	214.6	32859911
AllCCS	[M-H]-	207.9	32859911
AllCCS	[M+Na-2H]-	210.1	32859911
AllCCS	[M+HCOO]-	212.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-Epicycloeucalenol	CC(C)C(=C)CCC(C)C1CCC2(C)C3CCC4C(C)C(O)CCC44CC34CCC12C	2528.9	Standard polar	33892256
3-Epicycloeucalenol	CC(C)C(=C)CCC(C)C1CCC2(C)C3CCC4C(C)C(O)CCC44CC34CCC12C	3285.6	Standard non polar	33892256
3-Epicycloeucalenol	CC(C)C(=C)CCC(C)C1CCC2(C)C3CCC4C(C)C(O)CCC44CC34CCC12C	3408.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-Epicycloeucalenol,1TMS,isomer #1	C=C(CCC(C)C1CCC2(C)C3CCC4C(C)C(O[Si](C)(C)C)CCC45CC35CCC12C)C(C)C	3474.9	Semi standard non polar	33892256
3-Epicycloeucalenol,1TBDMS,isomer #1	C=C(CCC(C)C1CCC2(C)C3CCC4C(C)C(O[Si](C)(C)C(C)(C)C)CCC45CC35CCC12C)C(C)C	3697.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Epicycloeucalenol GC-MS (Non-derivatized) - 70eV, Positive	splash10-03di-2129500000-25f68fc7d69ce4dd2827	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Epicycloeucalenol GC-MS (1 TMS) - 70eV, Positive	splash10-0089-4011900000-3f23c56f5290048a03cc	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Epicycloeucalenol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Epicycloeucalenol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Epicycloeucalenol GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	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 - 3-Epicycloeucalenol 10V, Positive-QTOF	splash10-056r-1003900000-abf7b08ec400d890bf5f	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Epicycloeucalenol 20V, Positive-QTOF	splash10-05q9-6029400000-60a6d10e8b7ed14ab039	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Epicycloeucalenol 40V, Positive-QTOF	splash10-001i-8069000000-81439919b1ae09f62aab	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Epicycloeucalenol 10V, Negative-QTOF	splash10-004i-0000900000-620318e5cc0edb34edd9	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Epicycloeucalenol 20V, Negative-QTOF	splash10-004i-0000900000-5d20e0faeb3a950e3276	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Epicycloeucalenol 40V, Negative-QTOF	splash10-0a4l-2009400000-cd302fb941e6d3c415af	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Epicycloeucalenol 10V, Negative-QTOF	splash10-004i-0000900000-590c9e4adfdd12b64d93	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Epicycloeucalenol 20V, Negative-QTOF	splash10-004i-0000900000-590c9e4adfdd12b64d93	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Epicycloeucalenol 40V, Negative-QTOF	splash10-05di-0002900000-9801aa24ade3382013e8	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Epicycloeucalenol 10V, Positive-QTOF	splash10-001i-9001100000-14d6d4cf5ad9bd80fe2f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Epicycloeucalenol 20V, Positive-QTOF	splash10-0a59-9110000000-8952c076aa10e4fb293c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Epicycloeucalenol 40V, Positive-QTOF	splash10-05o3-9420000000-d86d772b944c5b9d8ab4	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

FDB008649

KNApSAcK ID

Not Available

Chemspider ID

473373

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

543796

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for 3-Epicycloeucalenol (HMDB0031957)

MOL for HMDB0031957 (3-Epicycloeucalenol)

3D MOL for HMDB0031957 (3-Epicycloeucalenol)

3D SDF for HMDB0031957 (3-Epicycloeucalenol)

3D-SDF for HMDB0031957 (3-Epicycloeucalenol)

PDB for HMDB0031957 (3-Epicycloeucalenol)

3D PDB for HMDB0031957 (3-Epicycloeucalenol)

SMILES for HMDB0031957 (3-Epicycloeucalenol)

INCHI for HMDB0031957 (3-Epicycloeucalenol)

Structure for HMDB0031957 (3-Epicycloeucalenol)

3D Structure for HMDB0031957 (3-Epicycloeucalenol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra