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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:31:06 UTC

Update Date

2022-03-07 02:52:12 UTC

HMDB ID

HMDB0029550

Secondary Accession Numbers

HMDB29550

Metabolite Identification

Common Name

Amitenone

Description

Amitenone 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 Amitenone.

Structure

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


  Mrv0541 05061304492D          

 61 62  0  0  0  0            999 V2000
   -5.0013   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    8.6625    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
   -0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    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
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    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
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    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
    2.8579    3.3000    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
    4.2868    0.8250    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
    2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0374    0.7388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 17 11  1  0  0  0  0
 18 12  1  0  0  0  0
 19 11  1  0  0  0  0
 20 12  1  0  0  0  0
 21 13  1  0  0  0  0
 22 14  1  0  0  0  0
 23 13  1  0  0  0  0
 24 14  1  0  0  0  0
 25 15  1  0  0  0  0
 26 16  1  0  0  0  0
 27 15  1  0  0  0  0
 28 16  1  0  0  0  0
 31 29  1  0  0  0  0
 32 30  1  0  0  0  0
 34  1  1  0  0  0  0
 34  2  1  0  0  0  0
 34 17  2  0  0  0  0
 35  3  1  0  0  0  0
 35  4  1  0  0  0  0
 35 18  2  0  0  0  0
 36  5  1  0  0  0  0
 36 19  1  0  0  0  0
 36 21  2  0  0  0  0
 37  6  1  0  0  0  0
 37 20  1  0  0  0  0
 37 22  2  0  0  0  0
 38  7  1  0  0  0  0
 38 23  1  0  0  0  0
 38 25  2  0  0  0  0
 39  8  1  0  0  0  0
 39 24  1  0  0  0  0
 39 26  2  0  0  0  0
 40  9  1  0  0  0  0
 40 27  1  0  0  0  0
 40 29  2  0  0  0  0
 41 10  1  0  0  0  0
 41 28  1  0  0  0  0
 41 30  2  0  0  0  0
 42 31  1  0  0  0  0
 43 32  1  0  0  0  0
 44 33  1  0  0  0  0
 45 33  1  0  0  0  0
 46 42  2  0  0  0  0
 47 42  1  0  0  0  0
 48 43  2  0  0  0  0
 49 43  1  0  0  0  0
 50 44  1  0  0  0  0
 50 46  1  0  0  0  0
 51 44  2  0  0  0  0
 51 47  1  0  0  0  0
 52 45  1  0  0  0  0
 52 48  1  0  0  0  0
 53 45  2  0  0  0  0
 53 49  1  0  0  0  0
 54 46  1  0  0  0  0
 55 47  2  0  0  0  0
 56 48  1  0  0  0  0
 57 49  2  0  0  0  0
 58 50  2  0  0  0  0
 59 51  1  0  0  0  0
 60 52  2  0  0  0  0
 61 53  1  0  0  0  0
M  END

HMDB0029550
     RDKit          3D
Amitenone
133134  0  0  0  0  0  0  0  0999 V2000
   16.9946   -1.5309    0.9280 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4974   -0.2621    0.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8256    0.8631    1.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6395   -0.1626   -0.9635 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3016   -1.3014   -1.8417 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2236   -1.0231   -2.8198 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9285   -0.6445   -2.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8132    0.5827   -1.4136 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8354   -1.4151   -2.4009 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5536   -1.0333   -1.7941 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0337   -2.0752   -0.8009 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7351   -1.5070   -0.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8137   -0.1953    0.4141 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5920   -2.1495   -0.4300 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3372   -1.5063    0.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3929   -1.3887   -1.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624   -0.7390   -0.6548 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0622   -0.5748   -1.7308 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9091   -0.3586    0.5790 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7618    0.2779    1.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5083    0.3894    0.4804 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9957    1.5751    0.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7379    2.7017    0.4385 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7403    1.6956   -0.6018 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2771    2.8383   -0.9532 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9438    0.4989   -0.9464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3036    0.6286   -1.7087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3588    1.3015   -0.9149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3181    1.5584    0.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1940    1.1781    1.1225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4257    2.2468    1.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2974    2.4521    2.3134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6180    2.6723    0.3713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7228    3.3821    1.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4051    2.7017    2.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7032    2.3272    2.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4547    2.6490    0.8708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3451    1.7256    3.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7861    0.3215    3.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7045    0.0979    1.9127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9706   -0.2632    2.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4790   -0.4440    3.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8844   -0.5202    0.9512 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0460    0.4658    1.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9641    0.2446   -0.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2476   -0.0181   -0.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8993   -0.1132    1.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0067   -0.1977   -1.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6497   -1.5200   -1.4959 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6610   -1.9296   -0.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.9422   -2.1478   -0.8699 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.4076   -1.9912   -2.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.9134   -2.5529    0.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6688    2.4151   -0.9274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8100    2.8171   -1.6184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5944    1.7456   -1.6222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6428    1.5004   -2.8633 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4444   -0.6675   -0.5729 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7062   -1.8128   -0.8868 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7041   -0.7918    0.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1519   -1.9323    0.4753 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6852   -2.3746    0.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8917   -1.4477    2.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0026   -1.8063    0.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1441    0.5022    2.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9055    1.4789    1.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6461    1.4935    0.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0153    0.7548   -1.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0090   -2.1970   -1.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2473   -1.6395   -2.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5115   -0.1404   -3.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0908   -1.8490   -3.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7267    1.2087   -1.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7572    0.3728   -0.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9609    1.2392   -1.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9888   -2.2859   -3.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4850   -0.0260   -1.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8004   -1.0551   -2.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7404   -2.1225    0.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8646   -3.0188   -1.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4079   -0.2154    1.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8649    0.1495    0.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2313    0.5555   -0.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5597   -3.1111   -0.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9450   -2.1876    0.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6349   -0.5402    0.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7978   -0.8190   -1.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1377   -2.4141   -1.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5191    0.3720   -1.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6933   -0.5113   -2.7023 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4641   -1.4887   -1.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8058   -0.5640    1.2579 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0416    1.3347    1.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6187   -0.2575    2.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3560    3.4640    1.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6318   -0.3947   -2.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1603    1.2719   -2.6146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2450    0.5811    1.9260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4880    3.6583    0.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3572    4.4205    1.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8846    2.4419    3.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061304492D          

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M  END
> <DATABASE_ID>
HMDB0029550

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=C(O)C(=O)C(CC2=C(O)C(=O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(O)C2=O)=C(O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C53H72O8/c1-34(2)17-11-19-36(5)21-13-23-38(7)25-15-27-40(9)29-31-42-46(54)50(58)44(51(59)47(42)55)33-45-52(60)48(56)43(49(57)53(45)61)32-30-41(10)28-16-26-39(8)24-14-22-37(6)20-12-18-35(3)4/h17-18,21-22,25-26,29-30,54,56,59,61H,11-16,19-20,23-24,27-28,31-33H2,1-10H3/b36-21+,37-22+,38-25+,39-26+,40-29+,41-30+

> <INCHI_KEY>
LJHHBOPEDAEYGJ-JULFZRGUSA-N

> <FORMULA>
C53H72O8

> <MOLECULAR_WEIGHT>
837.134

> <EXACT_MASS>
836.52271928

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
98.02761916046666

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({2,5-dihydroxy-3,6-dioxo-4-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]cyclohexa-1,4-dien-1-yl}methyl)-3,6-dihydroxy-5-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]cyclohexa-2,5-diene-1,4-dione

> <ALOGPS_LOGP>
7.29

> <JCHEM_LOGP>
9.492786296757595

> <ALOGPS_LOGS>
-6.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.500540929084154

> <JCHEM_PKA_STRONGEST_ACIDIC>
-6.432703747704191

> <JCHEM_PKA_STRONGEST_BASIC>
-4.339163305837919

> <JCHEM_POLAR_SURFACE_AREA>
149.2

> <JCHEM_REFRACTIVITY>
262.1712

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.36e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({2,5-dihydroxy-3,6-dioxo-4-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]cyclohexa-1,4-dien-1-yl}methyl)-3,6-dihydroxy-5-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]cyclohexa-2,5-diene-1,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029550
     RDKit          3D
Amitenone
133134  0  0  0  0  0  0  0  0999 V2000
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   17.4974   -0.2621    0.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8256    0.8631    1.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6395   -0.1626   -0.9635 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3016   -1.3014   -1.8417 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2236   -1.0231   -2.8198 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0337   -2.0752   -0.8009 C   0  0  0  0  0  0  0  0  0  0  0  0
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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      -9.336  22.330   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.669  20.020   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.338 -19.250   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.671 -19.250   0.000  0.00  0.00           C+0
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HETATM    6  C   UNK     0      12.003 -14.630   0.000  0.00  0.00           C+0
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HETATM   51  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       4.001   8.470   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0       6.668   6.930   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0       3.803   1.379   0.000  0.00  0.00           O+0
CONECT    1   34                                                            
CONECT    2   34                                                            
CONECT    3   35                                                            
CONECT    4   35                                                            
CONECT    5   36                                                            
CONECT    6   37                                                            
CONECT    7   38                                                            
CONECT    8   39                                                            
CONECT    9   40                                                            
CONECT   10   41                                                            
CONECT   11   17   19                                                       
CONECT   12   18   20                                                       
CONECT   13   21   23                                                       
CONECT   14   22   24                                                       
CONECT   15   25   27                                                       
CONECT   16   26   28                                                       
CONECT   17   11   34                                                       
CONECT   18   12   35                                                       
CONECT   19   11   36                                                       
CONECT   20   12   37                                                       
CONECT   21   13   36                                                       
CONECT   22   14   37                                                       
CONECT   23   13   38                                                       
CONECT   24   14   39                                                       
CONECT   25   15   38                                                       
CONECT   26   16   39                                                       
CONECT   27   15   40                                                       
CONECT   28   16   41                                                       
CONECT   29   31   40                                                       
CONECT   30   32   41                                                       
CONECT   31   29   42                                                       
CONECT   32   30   43                                                       
CONECT   33   44   45                                                       
CONECT   34    1    2   17                                                  
CONECT   35    3    4   18                                                  
CONECT   36    5   19   21                                                  
CONECT   37    6   20   22                                                  
CONECT   38    7   23   25                                                  
CONECT   39    8   24   26                                                  
CONECT   40    9   27   29                                                  
CONECT   41   10   28   30                                                  
CONECT   42   31   46   47                                                  
CONECT   43   32   48   49                                                  
CONECT   44   33   50   51                                                  
CONECT   45   33   52   53                                                  
CONECT   46   42   50   54                                                  
CONECT   47   42   51   55                                                  
CONECT   48   43   52   56                                                  
CONECT   49   43   53   57                                                  
CONECT   50   44   46   58                                                  
CONECT   51   44   47   59                                                  
CONECT   52   45   48   60                                                  
CONECT   53   45   49   61                                                  
CONECT   54   46                                                            
CONECT   55   47                                                            
CONECT   56   48                                                            
CONECT   57   49                                                            
CONECT   58   50                                                            
CONECT   59   51                                                            
CONECT   60   52                                                            
CONECT   61   53                                                            
MASTER        0    0    0    0    0    0    0    0   61    0  124    0
END

COMPND    HMDB0029550
HETATM    1  C1  UNL     1      16.995  -1.531   0.928  1.00  0.00           C  
HETATM    2  C2  UNL     1      17.497  -0.262   0.351  1.00  0.00           C  
HETATM    3  C3  UNL     1      17.826   0.863   1.262  1.00  0.00           C  
HETATM    4  C4  UNL     1      17.640  -0.163  -0.963  1.00  0.00           C  
HETATM    5  C5  UNL     1      17.302  -1.301  -1.842  1.00  0.00           C  
HETATM    6  C6  UNL     1      16.224  -1.023  -2.820  1.00  0.00           C  
HETATM    7  C7  UNL     1      14.929  -0.645  -2.209  1.00  0.00           C  
HETATM    8  C8  UNL     1      14.813   0.583  -1.414  1.00  0.00           C  
HETATM    9  C9  UNL     1      13.835  -1.415  -2.401  1.00  0.00           C  
HETATM   10  C10 UNL     1      12.554  -1.033  -1.794  1.00  0.00           C  
HETATM   11  C11 UNL     1      12.034  -2.075  -0.801  1.00  0.00           C  
HETATM   12  C12 UNL     1      10.735  -1.507  -0.281  1.00  0.00           C  
HETATM   13  C13 UNL     1      10.814  -0.195   0.414  1.00  0.00           C  
HETATM   14  C14 UNL     1       9.592  -2.150  -0.430  1.00  0.00           C  
HETATM   15  C15 UNL     1       8.337  -1.506   0.117  1.00  0.00           C  
HETATM   16  C16 UNL     1       7.393  -1.389  -1.025  1.00  0.00           C  
HETATM   17  C17 UNL     1       6.062  -0.739  -0.655  1.00  0.00           C  
HETATM   18  C18 UNL     1       5.062  -0.575  -1.731  1.00  0.00           C  
HETATM   19  C19 UNL     1       5.909  -0.359   0.579  1.00  0.00           C  
HETATM   20  C20 UNL     1       4.762   0.278   1.199  1.00  0.00           C  
HETATM   21  C21 UNL     1       3.508   0.389   0.480  1.00  0.00           C  
HETATM   22  C22 UNL     1       2.996   1.575   0.105  1.00  0.00           C  
HETATM   23  O1  UNL     1       3.738   2.702   0.439  1.00  0.00           O  
HETATM   24  C23 UNL     1       1.740   1.696  -0.602  1.00  0.00           C  
HETATM   25  O2  UNL     1       1.277   2.838  -0.953  1.00  0.00           O  
HETATM   26  C24 UNL     1       0.944   0.499  -0.946  1.00  0.00           C  
HETATM   27  C25 UNL     1      -0.304   0.629  -1.709  1.00  0.00           C  
HETATM   28  C26 UNL     1      -1.359   1.302  -0.915  1.00  0.00           C  
HETATM   29  C27 UNL     1      -1.318   1.558   0.370  1.00  0.00           C  
HETATM   30  O3  UNL     1      -0.194   1.178   1.123  1.00  0.00           O  
HETATM   31  C28 UNL     1      -2.426   2.247   1.075  1.00  0.00           C  
HETATM   32  O4  UNL     1      -2.297   2.452   2.313  1.00  0.00           O  
HETATM   33  C29 UNL     1      -3.618   2.672   0.371  1.00  0.00           C  
HETATM   34  C30 UNL     1      -4.723   3.382   1.023  1.00  0.00           C  
HETATM   35  C31 UNL     1      -5.405   2.702   2.118  1.00  0.00           C  
HETATM   36  C32 UNL     1      -6.703   2.327   2.110  1.00  0.00           C  
HETATM   37  C33 UNL     1      -7.455   2.649   0.871  1.00  0.00           C  
HETATM   38  C34 UNL     1      -7.345   1.726   3.292  1.00  0.00           C  
HETATM   39  C35 UNL     1      -7.786   0.322   3.027  1.00  0.00           C  
HETATM   40  C36 UNL     1      -8.704   0.098   1.913  1.00  0.00           C  
HETATM   41  C37 UNL     1      -9.971  -0.263   2.113  1.00  0.00           C  
HETATM   42  C38 UNL     1     -10.479  -0.444   3.472  1.00  0.00           C  
HETATM   43  C39 UNL     1     -10.884  -0.520   0.951  1.00  0.00           C  
HETATM   44  C40 UNL     1     -12.046   0.466   1.018  1.00  0.00           C  
HETATM   45  C41 UNL     1     -12.964   0.245  -0.130  1.00  0.00           C  
HETATM   46  C42 UNL     1     -14.248  -0.018  -0.045  1.00  0.00           C  
HETATM   47  C43 UNL     1     -14.899  -0.113   1.264  1.00  0.00           C  
HETATM   48  C44 UNL     1     -15.007  -0.198  -1.293  1.00  0.00           C  
HETATM   49  C45 UNL     1     -15.650  -1.520  -1.496  1.00  0.00           C  
HETATM   50  C46 UNL     1     -16.661  -1.930  -0.509  1.00  0.00           C  
HETATM   51  C47 UNL     1     -17.942  -2.148  -0.870  1.00  0.00           C  
HETATM   52  C48 UNL     1     -18.408  -1.991  -2.270  1.00  0.00           C  
HETATM   53  C49 UNL     1     -18.913  -2.553   0.168  1.00  0.00           C  
HETATM   54  C50 UNL     1      -3.669   2.415  -0.927  1.00  0.00           C  
HETATM   55  O5  UNL     1      -4.810   2.817  -1.618  1.00  0.00           O  
HETATM   56  C51 UNL     1      -2.594   1.746  -1.622  1.00  0.00           C  
HETATM   57  O6  UNL     1      -2.643   1.500  -2.863  1.00  0.00           O  
HETATM   58  C52 UNL     1       1.444  -0.667  -0.573  1.00  0.00           C  
HETATM   59  O7  UNL     1       0.706  -1.813  -0.887  1.00  0.00           O  
HETATM   60  C53 UNL     1       2.704  -0.792   0.133  1.00  0.00           C  
HETATM   61  O8  UNL     1       3.152  -1.932   0.475  1.00  0.00           O  
HETATM   62  H1  UNL     1      17.685  -2.375   0.697  1.00  0.00           H  
HETATM   63  H2  UNL     1      16.892  -1.448   2.027  1.00  0.00           H  
HETATM   64  H3  UNL     1      16.003  -1.806   0.498  1.00  0.00           H  
HETATM   65  H4  UNL     1      18.144   0.502   2.265  1.00  0.00           H  
HETATM   66  H5  UNL     1      16.905   1.479   1.437  1.00  0.00           H  
HETATM   67  H6  UNL     1      18.646   1.494   0.816  1.00  0.00           H  
HETATM   68  H7  UNL     1      18.015   0.755  -1.386  1.00  0.00           H  
HETATM   69  H8  UNL     1      17.009  -2.197  -1.220  1.00  0.00           H  
HETATM   70  H9  UNL     1      18.247  -1.639  -2.348  1.00  0.00           H  
HETATM   71  H10 UNL     1      16.511  -0.140  -3.469  1.00  0.00           H  
HETATM   72  H11 UNL     1      16.091  -1.849  -3.565  1.00  0.00           H  
HETATM   73  H12 UNL     1      15.727   1.209  -1.598  1.00  0.00           H  
HETATM   74  H13 UNL     1      14.757   0.373  -0.346  1.00  0.00           H  
HETATM   75  H14 UNL     1      13.961   1.239  -1.713  1.00  0.00           H  
HETATM   76  H15 UNL     1      13.989  -2.286  -3.009  1.00  0.00           H  
HETATM   77  H16 UNL     1      12.485  -0.026  -1.389  1.00  0.00           H  
HETATM   78  H17 UNL     1      11.800  -1.055  -2.644  1.00  0.00           H  
HETATM   79  H18 UNL     1      12.740  -2.122   0.027  1.00  0.00           H  
HETATM   80  H19 UNL     1      11.865  -3.019  -1.339  1.00  0.00           H  
HETATM   81  H20 UNL     1      10.408  -0.215   1.449  1.00  0.00           H  
HETATM   82  H21 UNL     1      11.865   0.150   0.529  1.00  0.00           H  
HETATM   83  H22 UNL     1      10.231   0.555  -0.154  1.00  0.00           H  
HETATM   84  H23 UNL     1       9.560  -3.111  -0.932  1.00  0.00           H  
HETATM   85  H24 UNL     1       7.945  -2.188   0.896  1.00  0.00           H  
HETATM   86  H25 UNL     1       8.635  -0.540   0.556  1.00  0.00           H  
HETATM   87  H26 UNL     1       7.798  -0.819  -1.883  1.00  0.00           H  
HETATM   88  H27 UNL     1       7.138  -2.414  -1.386  1.00  0.00           H  
HETATM   89  H28 UNL     1       4.519   0.372  -1.751  1.00  0.00           H  
HETATM   90  H29 UNL     1       5.693  -0.511  -2.702  1.00  0.00           H  
HETATM   91  H30 UNL     1       4.464  -1.489  -1.925  1.00  0.00           H  
HETATM   92  H31 UNL     1       6.806  -0.564   1.258  1.00  0.00           H  
HETATM   93  H32 UNL     1       5.042   1.335   1.574  1.00  0.00           H  
HETATM   94  H33 UNL     1       4.619  -0.258   2.198  1.00  0.00           H  
HETATM   95  H34 UNL     1       3.356   3.464   1.001  1.00  0.00           H  
HETATM   96  H35 UNL     1      -0.632  -0.395  -2.006  1.00  0.00           H  
HETATM   97  H36 UNL     1      -0.160   1.272  -2.615  1.00  0.00           H  
HETATM   98  H37 UNL     1      -0.245   0.581   1.926  1.00  0.00           H  
HETATM   99  H38 UNL     1      -5.488   3.658   0.238  1.00  0.00           H  
HETATM  100  H39 UNL     1      -4.357   4.421   1.345  1.00  0.00           H  
HETATM  101  H40 UNL     1      -4.885   2.442   3.059  1.00  0.00           H  
HETATM  102  H41 UNL     1      -8.554   2.475   1.063  1.00  0.00           H  
HETATM  103  H42 UNL     1      -7.420   3.742   0.631  1.00  0.00           H  
HETATM  104  H43 UNL     1      -7.144   2.004   0.060  1.00  0.00           H  
HETATM  105  H44 UNL     1      -8.188   2.360   3.674  1.00  0.00           H  
HETATM  106  H45 UNL     1      -6.609   1.723   4.135  1.00  0.00           H  
HETATM  107  H46 UNL     1      -8.142  -0.176   3.975  1.00  0.00           H  
HETATM  108  H47 UNL     1      -6.858  -0.300   2.784  1.00  0.00           H  
HETATM  109  H48 UNL     1      -8.422   0.185   0.862  1.00  0.00           H  
HETATM  110  H49 UNL     1      -9.895  -1.164   4.082  1.00  0.00           H  
HETATM  111  H50 UNL     1     -11.507  -0.865   3.437  1.00  0.00           H  
HETATM  112  H51 UNL     1     -10.445   0.536   3.999  1.00  0.00           H  
HETATM  113  H52 UNL     1     -10.359  -0.368  -0.008  1.00  0.00           H  
HETATM  114  H53 UNL     1     -11.243  -1.564   0.989  1.00  0.00           H  
HETATM  115  H54 UNL     1     -11.624   1.498   0.911  1.00  0.00           H  
HETATM  116  H55 UNL     1     -12.553   0.429   1.992  1.00  0.00           H  
HETATM  117  H56 UNL     1     -12.523   0.307  -1.140  1.00  0.00           H  
HETATM  118  H57 UNL     1     -14.735  -1.036   1.817  1.00  0.00           H  
HETATM  119  H58 UNL     1     -16.002   0.084   1.243  1.00  0.00           H  
HETATM  120  H59 UNL     1     -14.521   0.732   1.923  1.00  0.00           H  
HETATM  121  H60 UNL     1     -15.763   0.621  -1.374  1.00  0.00           H  
HETATM  122  H61 UNL     1     -14.350  -0.030  -2.202  1.00  0.00           H  
HETATM  123  H62 UNL     1     -14.836  -2.289  -1.460  1.00  0.00           H  
HETATM  124  H63 UNL     1     -16.026  -1.552  -2.541  1.00  0.00           H  
HETATM  125  H64 UNL     1     -16.423  -2.088   0.536  1.00  0.00           H  
HETATM  126  H65 UNL     1     -17.982  -1.093  -2.754  1.00  0.00           H  
HETATM  127  H66 UNL     1     -18.226  -2.921  -2.858  1.00  0.00           H  
HETATM  128  H67 UNL     1     -19.521  -1.818  -2.262  1.00  0.00           H  
HETATM  129  H68 UNL     1     -18.580  -2.152   1.145  1.00  0.00           H  
HETATM  130  H69 UNL     1     -19.931  -2.129  -0.038  1.00  0.00           H  
HETATM  131  H70 UNL     1     -18.968  -3.671   0.182  1.00  0.00           H  
HETATM  132  H71 UNL     1      -4.754   3.283  -2.523  1.00  0.00           H  
HETATM  133  H72 UNL     1       1.224  -2.649  -1.178  1.00  0.00           H  
CONECT    1    2   62   63   64
CONECT    2    3    4    4
CONECT    3   65   66   67
CONECT    4    5   68
CONECT    5    6   69   70
CONECT    6    7   71   72
CONECT    7    8    9    9
CONECT    8   73   74   75
CONECT    9   10   76
CONECT   10   11   77   78
CONECT   11   12   79   80
CONECT   12   13   14   14
CONECT   13   81   82   83
CONECT   14   15   84
CONECT   15   16   85   86
CONECT   16   17   87   88
CONECT   17   18   19   19
CONECT   18   89   90   91
CONECT   19   20   92
CONECT   20   21   93   94
CONECT   21   22   22   60
CONECT   22   23   24
CONECT   23   95
CONECT   24   25   25   26
CONECT   26   27   58   58
CONECT   27   28   96   97
CONECT   28   29   29   56
CONECT   29   30   31
CONECT   30   98
CONECT   31   32   32   33
CONECT   33   34   54   54
CONECT   34   35   99  100
CONECT   35   36   36  101
CONECT   36   37   38
CONECT   37  102  103  104
CONECT   38   39  105  106
CONECT   39   40  107  108
CONECT   40   41   41  109
CONECT   41   42   43
CONECT   42  110  111  112
CONECT   43   44  113  114
CONECT   44   45  115  116
CONECT   45   46   46  117
CONECT   46   47   48
CONECT   47  118  119  120
CONECT   48   49  121  122
CONECT   49   50  123  124
CONECT   50   51   51  125
CONECT   51   52   53
CONECT   52  126  127  128
CONECT   53  129  130  131
CONECT   54   55   56
CONECT   55  132
CONECT   56   57   57
CONECT   58   59   60
CONECT   59  133
CONECT   60   61   61
END

HMDB0029550
     RDKit          3D
Amitenone
133134  0  0  0  0  0  0  0  0999 V2000
   16.9946   -1.5309    0.9280 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4974   -0.2621    0.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8256    0.8631    1.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6395   -0.1626   -0.9635 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3016   -1.3014   -1.8417 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2236   -1.0231   -2.8198 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9285   -0.6445   -2.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8132    0.5827   -1.4136 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8354   -1.4151   -2.4009 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5536   -1.0333   -1.7941 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0337   -2.0752   -0.8009 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7351   -1.5070   -0.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8137   -0.1953    0.4141 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5920   -2.1495   -0.4300 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3372   -1.5063    0.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3929   -1.3887   -1.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624   -0.7390   -0.6548 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0622   -0.5748   -1.7308 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9091   -0.3586    0.5790 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7618    0.2779    1.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2,2'-Methylenebis[3,6-dihydroxy-5-(3,7,11,15-tetramethyl-2,6,10,14-hexadecatetraenyl)]-2,5-cyclohexadiene-1,4-dione, 9ci	HMDB
Methylenebis(2,5-dihydroxy-4-all-trans-gerangeranyl-3,6-benzoquinone)	HMDB
Methylenebis[2,5-dihydroxy-4-geranylgeranyl-3,6-benzoquinone]	HMDB
Methylenediboviquinone-4,4	HMDB

Chemical Formula

C₅₃H₇₂O₈

Average Molecular Weight

837.134

Monoisotopic Molecular Weight

836.52271928

IUPAC Name

2-({2,5-dihydroxy-3,6-dioxo-4-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]cyclohexa-1,4-dien-1-yl}methyl)-3,6-dihydroxy-5-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]cyclohexa-2,5-diene-1,4-dione

Traditional Name

CAS Registry Number

21682-47-3

SMILES

CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=C(O)C(=O)C(CC2=C(O)C(=O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(O)C2=O)=C(O)C1=O

InChI Identifier

InChI=1S/C53H72O8/c1-34(2)17-11-19-36(5)21-13-23-38(7)25-15-27-40(9)29-31-42-46(54)50(58)44(51(59)47(42)55)33-45-52(60)48(56)43(49(57)53(45)61)32-30-41(10)28-16-26-39(8)24-14-22-37(6)20-12-18-35(3)4/h17-18,21-22,25-26,29-30,54,56,59,61H,11-16,19-20,23-24,27-28,31-33H2,1-10H3/b36-21+,37-22+,38-25+,39-26+,40-29+,41-30+

InChI Key

LJHHBOPEDAEYGJ-JULFZRGUSA-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
Prenylbenzoquinone
Quinone
P-benzoquinone
Vinylogous acid
Cyclic ketone
Ketone
Enol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0029550)
Cell membrane (HMDB: HMDB0029550)

Cellular substructure

Extracellular (HMDB: HMDB0029550)
Membrane (HMDB: HMDB0029550)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029550)

Source

Endogenous

Endogenous (HMDB: HMDB0029550)

Plant

Plant (HMDB: HMDB0029550)

Animal

Animal (HMDB: HMDB0029550)

Exogenous

Food

Food (HMDB: HMDB0029550)

Vegetable

Mushroom

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0029550)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0029550)

Cellular process

Cell signaling (HMDB: HMDB0029550)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0029550)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0029550)

Nutrient

Nutrient (HMDB: HMDB0029550)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0029550)

Emulsifier (HMDB: HMDB0029550)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	187 - 188 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	7.4e-14 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	0.00024 g/L	ALOGPS
logP	7.29	ALOGPS
logP	9.49	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Acidic)	-6.4	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	149.2 Å²	ChemAxon
Rotatable Bond Count	24	ChemAxon
Refractivity	262.17 m³·mol⁻¹	ChemAxon
Polarizability	98.03 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	291.542	30932474
DeepCCS	[M-H]-	289.787	30932474
DeepCCS	[M-2H]-	323.819	30932474
DeepCCS	[M+Na]+	297.604	30932474
AllCCS	[M+H]+	298.1	32859911
AllCCS	[M+H-H2O]+	297.2	32859911
AllCCS	[M+NH4]+	298.9	32859911
AllCCS	[M+Na]+	299.2	32859911
AllCCS	[M-H]-	253.2	32859911
AllCCS	[M+Na-2H]-	258.8	32859911
AllCCS	[M+HCOO]-	264.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Amitenone	CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=C(O)C(=O)C(CC2=C(O)C(=O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(O)C2=O)=C(O)C1=O	7962.8	Standard polar	33892256
Amitenone	CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=C(O)C(=O)C(CC2=C(O)C(=O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(O)C2=O)=C(O)C1=O	4300.3	Standard non polar	33892256
Amitenone	CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=C(O)C(=O)C(CC2=C(O)C(=O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(O)C2=O)=C(O)C1=O	5446.4	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amitenone 10V, Positive-QTOF	splash10-000i-0220311390-d4608999df7c971623b8	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amitenone 20V, Positive-QTOF	splash10-056r-0690443410-9744f4889f7f9012a518	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amitenone 40V, Positive-QTOF	splash10-001r-0290713200-fd085d61592d82910be9	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amitenone 10V, Negative-QTOF	splash10-000i-0000200090-5108de6f80e23f3309bd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amitenone 20V, Negative-QTOF	splash10-03dr-0002900150-96e739ab5be42ad0c1d0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amitenone 40V, Negative-QTOF	splash10-00r6-0108910010-7b3574b07c2bf5074fb3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amitenone 10V, Negative-QTOF	splash10-000i-0000000090-21d01f2b013ee5a9e528	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amitenone 20V, Negative-QTOF	splash10-002r-0200220390-cd61cfb7cfe0ee672a24	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amitenone 40V, Negative-QTOF	splash10-0fr6-0669200010-d3cf68146f9ca4df5e2f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amitenone 10V, Positive-QTOF	splash10-00s9-3130001950-840fa2b89a4d36ec19ac	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amitenone 20V, Positive-QTOF	splash10-004j-2310001900-691f1ebaa8c1d8028a25	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amitenone 40V, Positive-QTOF	splash10-0f6t-3522044940-6ff5147f97898b52f983	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB000697

KNApSAcK ID

C00023648

Chemspider ID

30776780

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12306042

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1810421

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 Amitenone (HMDB0029550)

MOL for HMDB0029550 (Amitenone)

3D MOL for HMDB0029550 (Amitenone)

3D SDF for HMDB0029550 (Amitenone)

3D-SDF for HMDB0029550 (Amitenone)

PDB for HMDB0029550 (Amitenone)

3D PDB for HMDB0029550 (Amitenone)

SMILES for HMDB0029550 (Amitenone)

INCHI for HMDB0029550 (Amitenone)

Structure for HMDB0029550 (Amitenone)

3D Structure for HMDB0029550 (Amitenone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra