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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:21:35 UTC

Update Date

2022-03-07 02:54:07 UTC

HMDB ID

HMDB0034509

Secondary Accession Numbers

HMDB34509

Metabolite Identification

Common Name

Erythrodiol 3-palmitate

Description

Erythrodiol 3-palmitate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a small amount of articles have been published on Erythrodiol 3-palmitate.

Structure

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


  Mrv0541 02241210052D          

 49 53  0  0  0  0            999 V2000
    8.5689    1.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5689    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8539    0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8539   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1402   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4251   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4251   -1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5689    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2840    0.4126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1402    1.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1402    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4251    0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7115    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9964    0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9964   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7115   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7115   -1.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9964   -2.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2814   -1.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2814   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2814    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3846    2.6952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8539    2.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3245    2.6952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5677   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8527   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8527   -1.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1376   -2.0626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369   -2.6952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5677   -2.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0971   -2.6952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1240   -1.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4225   -1.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7075   -2.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4225   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0063   -1.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7199   -2.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4335   -1.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1472   -2.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8609   -1.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5747   -2.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2883   -1.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0019   -2.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7156   -1.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4293   -2.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1430   -1.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8567   -2.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5703   -1.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2840   -2.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 23  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 16  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 16 32  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 30  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 30  1  0  0  0  0
 28 33  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
M  END

HMDB0034509
     RDKit          3D
Erythrodiol 3-palmitate
129133  0  0  0  0  0  0  0  0999 V2000
   11.7733   -2.0144    1.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5709   -0.7773    1.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0920   -0.1820    0.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2743    0.3909   -0.8999 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2947   -0.2293   -1.7565 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0361   -0.8339   -1.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2537    0.2017   -0.4904 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9514   -0.3872    0.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1533    0.6076    0.8036 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7695    1.8423    0.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9738    2.7387    0.9431 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5246    3.9954    0.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6911    4.0050   -0.8778 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3442    3.3921   -0.8857 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2040    1.9419   -0.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7629    1.5830   -0.7395 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9349    2.4674   -1.0120 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2377    0.3247   -0.5498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1052   -0.0068   -0.6422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4685   -0.8899   -1.8105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9615   -1.1374   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3118   -2.0763   -0.5751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9706   -3.4437   -1.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4140   -1.7874    0.5902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0198   -2.1388    1.9185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4155   -1.7239    2.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3180   -2.1067    1.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4108   -3.6437    1.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7455   -1.8406   -0.3235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6449   -2.5182   -1.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8443   -1.5759   -1.3605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2964   -1.1507   -0.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4747   -0.2175   -0.3273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9303    1.0551   -1.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0025    1.8777   -1.6199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4741    3.3101   -1.7948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4622    1.4334   -2.9851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1397    1.9578   -0.6212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5813    1.6759    0.7383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0783    0.2539    0.9248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3377   -0.5552    1.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3120   -0.4779    0.2679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1515    0.2878    2.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7875   -0.2638    1.9496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7104   -1.5422    1.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5762   -2.5377    1.9040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7652   -0.4488    0.6368 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4001   -0.5972    1.6406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6080    0.6614    1.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9834   -2.5607    0.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0784   -2.7540    2.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6875   -1.8781    1.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4660   -0.9998    2.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0394    0.0400    1.9688 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9358    0.5847    0.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7996   -0.9691   -0.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7852    1.3621   -0.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0312    1.0014   -1.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7970   -1.0554   -2.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0595    0.5223   -2.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1436   -1.7675   -0.7721 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3718   -1.0835   -2.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0025    1.0406   -1.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8769    0.5694    0.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3562   -0.8349   -0.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2213   -1.2072    0.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2820    0.0890    1.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7878    0.8812    1.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1026    1.4750   -0.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6647    2.3295   -0.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3084    2.1615    1.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7878    3.0725    1.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4242    4.6961    0.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9441    4.5524    1.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2687    3.7023   -1.8085 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5072    5.1190   -1.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    3.9944   -0.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9148    3.6203   -1.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7868    1.4158   -1.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6166    1.5824    0.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6098    0.9785   -0.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3061   -0.3451   -2.7647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1194   -1.8014   -1.8769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4926   -0.1894   -1.6925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2452   -1.6348   -2.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1799   -3.3729   -1.9559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7914   -3.9521   -1.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4204   -4.0815   -0.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5428   -2.5132    0.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3760   -1.6804    2.7090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9556   -3.2500    2.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4481   -0.6986    2.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7799   -2.3212    3.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2002   -3.9836    2.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5636   -4.1354    0.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3812   -4.0363    0.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9476   -0.7285   -0.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0584   -3.4680   -1.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2171   -2.4502   -2.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2706   -1.3018   -2.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1816   -0.6947   -1.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2737    0.6650   -1.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2663    1.5984   -0.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0820    3.4340   -2.8107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6944    3.5329   -1.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2995    4.0309   -1.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5014    0.3539   -3.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3936    1.9742   -3.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6899    1.8308   -3.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5488    3.0113   -0.6244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9687    1.3186   -0.9423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7306    2.3632    0.9433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4125    1.8734    1.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1557   -1.6130    1.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7903   -0.0979    2.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2236   -0.3916    0.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 02241210052D          

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M  END
> <DATABASE_ID>
HMDB0034509

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCC(=O)OC1CCC2(C)C(CCC3(C)C2CC=C2C4CC(C)(C)CCC4(CO)CCC32C)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C46H80O3/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-40(48)49-39-26-27-43(6)37(42(39,4)5)25-28-45(8)38(43)24-23-35-36-33-41(2,3)29-31-46(36,34-47)32-30-44(35,45)7/h23,36-39,47H,9-22,24-34H2,1-8H3

> <INCHI_KEY>
ZOXWEJMCUKRYDD-UHFFFAOYSA-N

> <FORMULA>
C46H80O3

> <MOLECULAR_WEIGHT>
681.1256

> <EXACT_MASS>
680.610746426

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
88.79872263314337

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl hexadecanoate

> <ALOGPS_LOGP>
10.53

> <JCHEM_LOGP>
13.043423579999999

> <ALOGPS_LOGS>
-7.71

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.92077743176088

> <JCHEM_PKA_STRONGEST_BASIC>
-1.083851473894557

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
207.27340000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.33e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl hexadecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034509
     RDKit          3D
Erythrodiol 3-palmitate
129133  0  0  0  0  0  0  0  0999 V2000
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   13.0312    1.0014   -1.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7970   -1.0554   -2.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0595    0.5223   -2.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1436   -1.7675   -0.7721 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3718   -1.0835   -2.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0025    1.0406   -1.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8769    0.5694    0.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3562   -0.8349   -0.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2213   -1.2072    0.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2820    0.0890    1.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7878    0.8812    1.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1026    1.4750   -0.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6647    2.3295   -0.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3084    2.1615    1.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7878    3.0725    1.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4242    4.6961    0.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9441    4.5524    1.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2687    3.7023   -1.8085 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5072    5.1190   -1.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    3.9944   -0.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9148    3.6203   -1.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7868    1.4158   -1.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6166    1.5824    0.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6098    0.9785   -0.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3061   -0.3451   -2.7647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1194   -1.8014   -1.8769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4926   -0.1894   -1.6925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2452   -1.6348   -2.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1799   -3.3729   -1.9559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7914   -3.9521   -1.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4204   -4.0815   -0.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5428   -2.5132    0.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3760   -1.6804    2.7090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9556   -3.2500    2.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4481   -0.6986    2.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7799   -2.3212    3.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2002   -3.9836    2.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5636   -4.1354    0.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3812   -4.0363    0.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9476   -0.7285   -0.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0584   -3.4680   -1.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2171   -2.4502   -2.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2706   -1.3018   -2.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1816   -0.6947   -1.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2737    0.6650   -1.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2663    1.5984   -0.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0820    3.4340   -2.8107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6944    3.5329   -1.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2995    4.0309   -1.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5014    0.3539   -3.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3936    1.9742   -3.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6899    1.8308   -3.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5488    3.0113   -0.6244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9687    1.3186   -0.9423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7306    2.3632    0.9433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4125    1.8734    1.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1557   -1.6130    1.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7903   -0.0979    2.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2236   -0.3916    0.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9896    1.3660    2.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7261   -0.1217    2.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4472   -0.4447    3.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1076    0.5053    1.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9750   -3.2101    2.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2224   -2.0196    2.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1778   -3.1760    1.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2397    0.0933    1.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7629   -1.6258    1.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -0.2789    2.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5971    0.7688    0.8030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0637    1.6065    0.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5380    0.7126    2.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      15.995   3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.995   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.661   0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.661  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.328  -1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.994  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.994  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.995   0.000   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      17.330   0.770   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      13.328   3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.328   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.994   0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.661   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.327   0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.327  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.661  -1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.661  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.327  -3.850   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.992  -3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.992  -1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.992   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      15.651   5.031   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.661   3.850   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.672   5.031   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.660  -0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.325  -1.540   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.325  -3.080   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       3.990  -3.850   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       5.669  -5.031   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.660  -3.850   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.648  -5.031   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.431  -2.875   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.655  -3.080   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.321  -3.850   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       2.655  -1.540   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -0.012  -3.080   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.344  -3.850   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.676  -3.080   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.008  -3.850   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -5.340  -3.080   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -6.673  -3.850   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -8.005  -3.080   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -9.337  -3.850   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -10.669  -3.083   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -12.001  -3.850   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -13.334  -3.083   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -14.666  -3.850   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -15.998  -3.083   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -17.330  -3.850   0.000  0.00  0.00           C+0
CONECT    1    2   23                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    8   11                                             
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   12   16                                             
CONECT    7    6                                                            
CONECT    8    3    9                                                       
CONECT    9    8                                                            
CONECT   10   11   23                                                       
CONECT   11    3   10   12                                                  
CONECT   12    6   11   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16    6   15   17   32                                             
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   30                                                  
CONECT   20   15   19   21   25                                             
CONECT   21   20                                                            
CONECT   22   23                                                            
CONECT   23    1   10   22   24                                             
CONECT   24   23                                                            
CONECT   25   20   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   30                                                  
CONECT   28   27   33                                                       
CONECT   29   30                                                            
CONECT   30   19   27   29   31                                             
CONECT   31   30                                                            
CONECT   32   16                                                            
CONECT   33   28   34   35                                                  
CONECT   34   33   36                                                       
CONECT   35   33                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  106    0
END

COMPND    HMDB0034509
HETATM    1  C1  UNL     1      11.773  -2.014   1.313  1.00  0.00           C  
HETATM    2  C2  UNL     1      12.571  -0.777   1.384  1.00  0.00           C  
HETATM    3  C3  UNL     1      13.092  -0.182   0.148  1.00  0.00           C  
HETATM    4  C4  UNL     1      12.274   0.391  -0.900  1.00  0.00           C  
HETATM    5  C5  UNL     1      11.295  -0.229  -1.756  1.00  0.00           C  
HETATM    6  C6  UNL     1      10.036  -0.834  -1.281  1.00  0.00           C  
HETATM    7  C7  UNL     1       9.254   0.202  -0.490  1.00  0.00           C  
HETATM    8  C8  UNL     1       7.951  -0.387   0.016  1.00  0.00           C  
HETATM    9  C9  UNL     1       7.153   0.608   0.804  1.00  0.00           C  
HETATM   10  C10 UNL     1       6.769   1.842   0.018  1.00  0.00           C  
HETATM   11  C11 UNL     1       5.974   2.739   0.943  1.00  0.00           C  
HETATM   12  C12 UNL     1       5.525   3.995   0.327  1.00  0.00           C  
HETATM   13  C13 UNL     1       4.691   4.005  -0.878  1.00  0.00           C  
HETATM   14  C14 UNL     1       3.344   3.392  -0.886  1.00  0.00           C  
HETATM   15  C15 UNL     1       3.204   1.942  -0.644  1.00  0.00           C  
HETATM   16  C16 UNL     1       1.763   1.583  -0.739  1.00  0.00           C  
HETATM   17  O1  UNL     1       0.935   2.467  -1.012  1.00  0.00           O  
HETATM   18  O2  UNL     1       1.238   0.325  -0.550  1.00  0.00           O  
HETATM   19  C17 UNL     1      -0.105  -0.007  -0.642  1.00  0.00           C  
HETATM   20  C18 UNL     1      -0.469  -0.890  -1.810  1.00  0.00           C  
HETATM   21  C19 UNL     1      -1.961  -1.137  -1.749  1.00  0.00           C  
HETATM   22  C20 UNL     1      -2.312  -2.076  -0.575  1.00  0.00           C  
HETATM   23  C21 UNL     1      -1.971  -3.444  -1.140  1.00  0.00           C  
HETATM   24  C22 UNL     1      -1.414  -1.787   0.590  1.00  0.00           C  
HETATM   25  C23 UNL     1      -2.020  -2.139   1.918  1.00  0.00           C  
HETATM   26  C24 UNL     1      -3.416  -1.724   2.155  1.00  0.00           C  
HETATM   27  C25 UNL     1      -4.318  -2.107   1.017  1.00  0.00           C  
HETATM   28  C26 UNL     1      -4.411  -3.644   1.134  1.00  0.00           C  
HETATM   29  C27 UNL     1      -3.746  -1.841  -0.323  1.00  0.00           C  
HETATM   30  C28 UNL     1      -4.645  -2.518  -1.369  1.00  0.00           C  
HETATM   31  C29 UNL     1      -5.844  -1.576  -1.360  1.00  0.00           C  
HETATM   32  C30 UNL     1      -6.296  -1.151  -0.174  1.00  0.00           C  
HETATM   33  C31 UNL     1      -7.475  -0.217  -0.327  1.00  0.00           C  
HETATM   34  C32 UNL     1      -6.930   1.055  -1.040  1.00  0.00           C  
HETATM   35  C33 UNL     1      -8.003   1.878  -1.620  1.00  0.00           C  
HETATM   36  C34 UNL     1      -7.474   3.310  -1.795  1.00  0.00           C  
HETATM   37  C35 UNL     1      -8.462   1.433  -2.985  1.00  0.00           C  
HETATM   38  C36 UNL     1      -9.140   1.958  -0.621  1.00  0.00           C  
HETATM   39  C37 UNL     1      -8.581   1.676   0.738  1.00  0.00           C  
HETATM   40  C38 UNL     1      -8.078   0.254   0.925  1.00  0.00           C  
HETATM   41  C39 UNL     1      -9.338  -0.555   1.223  1.00  0.00           C  
HETATM   42  O3  UNL     1     -10.312  -0.478   0.268  1.00  0.00           O  
HETATM   43  C40 UNL     1      -7.152   0.288   2.103  1.00  0.00           C  
HETATM   44  C41 UNL     1      -5.788  -0.264   1.950  1.00  0.00           C  
HETATM   45  C42 UNL     1      -5.710  -1.542   1.133  1.00  0.00           C  
HETATM   46  C43 UNL     1      -6.576  -2.538   1.904  1.00  0.00           C  
HETATM   47  C44 UNL     1      -0.765  -0.449   0.637  1.00  0.00           C  
HETATM   48  C45 UNL     1       0.400  -0.597   1.641  1.00  0.00           C  
HETATM   49  C46 UNL     1      -1.608   0.661   1.234  1.00  0.00           C  
HETATM   50  H1  UNL     1      11.983  -2.561   0.376  1.00  0.00           H  
HETATM   51  H2  UNL     1      12.078  -2.754   2.133  1.00  0.00           H  
HETATM   52  H3  UNL     1      10.687  -1.878   1.469  1.00  0.00           H  
HETATM   53  H4  UNL     1      13.466  -1.000   2.044  1.00  0.00           H  
HETATM   54  H5  UNL     1      12.039   0.040   1.969  1.00  0.00           H  
HETATM   55  H6  UNL     1      13.936   0.585   0.436  1.00  0.00           H  
HETATM   56  H7  UNL     1      13.800  -0.969  -0.351  1.00  0.00           H  
HETATM   57  H8  UNL     1      11.785   1.362  -0.409  1.00  0.00           H  
HETATM   58  H9  UNL     1      13.031   1.001  -1.579  1.00  0.00           H  
HETATM   59  H10 UNL     1      11.797  -1.055  -2.401  1.00  0.00           H  
HETATM   60  H11 UNL     1      11.060   0.522  -2.610  1.00  0.00           H  
HETATM   61  H12 UNL     1      10.144  -1.768  -0.772  1.00  0.00           H  
HETATM   62  H13 UNL     1       9.372  -1.083  -2.216  1.00  0.00           H  
HETATM   63  H14 UNL     1       9.003   1.041  -1.179  1.00  0.00           H  
HETATM   64  H15 UNL     1       9.877   0.569   0.330  1.00  0.00           H  
HETATM   65  H16 UNL     1       7.356  -0.835  -0.796  1.00  0.00           H  
HETATM   66  H17 UNL     1       8.221  -1.207   0.703  1.00  0.00           H  
HETATM   67  H18 UNL     1       6.282   0.089   1.227  1.00  0.00           H  
HETATM   68  H19 UNL     1       7.788   0.881   1.695  1.00  0.00           H  
HETATM   69  H20 UNL     1       6.103   1.475  -0.812  1.00  0.00           H  
HETATM   70  H21 UNL     1       7.665   2.330  -0.368  1.00  0.00           H  
HETATM   71  H22 UNL     1       5.308   2.161   1.559  1.00  0.00           H  
HETATM   72  H23 UNL     1       6.788   3.072   1.711  1.00  0.00           H  
HETATM   73  H24 UNL     1       6.424   4.696   0.210  1.00  0.00           H  
HETATM   74  H25 UNL     1       4.944   4.552   1.146  1.00  0.00           H  
HETATM   75  H26 UNL     1       5.269   3.702  -1.809  1.00  0.00           H  
HETATM   76  H27 UNL     1       4.507   5.119  -1.113  1.00  0.00           H  
HETATM   77  H28 UNL     1       2.668   3.994  -0.211  1.00  0.00           H  
HETATM   78  H29 UNL     1       2.915   3.620  -1.923  1.00  0.00           H  
HETATM   79  H30 UNL     1       3.787   1.416  -1.459  1.00  0.00           H  
HETATM   80  H31 UNL     1       3.617   1.582   0.286  1.00  0.00           H  
HETATM   81  H32 UNL     1      -0.610   0.978  -0.906  1.00  0.00           H  
HETATM   82  H33 UNL     1      -0.306  -0.345  -2.765  1.00  0.00           H  
HETATM   83  H34 UNL     1       0.119  -1.801  -1.877  1.00  0.00           H  
HETATM   84  H35 UNL     1      -2.493  -0.189  -1.693  1.00  0.00           H  
HETATM   85  H36 UNL     1      -2.245  -1.635  -2.697  1.00  0.00           H  
HETATM   86  H37 UNL     1      -1.180  -3.373  -1.956  1.00  0.00           H  
HETATM   87  H38 UNL     1      -2.791  -3.952  -1.641  1.00  0.00           H  
HETATM   88  H39 UNL     1      -1.420  -4.081  -0.383  1.00  0.00           H  
HETATM   89  H40 UNL     1      -0.543  -2.513   0.525  1.00  0.00           H  
HETATM   90  H41 UNL     1      -1.376  -1.680   2.709  1.00  0.00           H  
HETATM   91  H42 UNL     1      -1.956  -3.250   2.114  1.00  0.00           H  
HETATM   92  H43 UNL     1      -3.448  -0.699   2.477  1.00  0.00           H  
HETATM   93  H44 UNL     1      -3.780  -2.321   3.047  1.00  0.00           H  
HETATM   94  H45 UNL     1      -4.200  -3.984   2.185  1.00  0.00           H  
HETATM   95  H46 UNL     1      -3.564  -4.135   0.585  1.00  0.00           H  
HETATM   96  H47 UNL     1      -5.381  -4.036   0.850  1.00  0.00           H  
HETATM   97  H48 UNL     1      -3.948  -0.729  -0.487  1.00  0.00           H  
HETATM   98  H49 UNL     1      -5.058  -3.468  -1.067  1.00  0.00           H  
HETATM   99  H50 UNL     1      -4.217  -2.450  -2.368  1.00  0.00           H  
HETATM  100  H51 UNL     1      -6.271  -1.302  -2.289  1.00  0.00           H  
HETATM  101  H52 UNL     1      -8.182  -0.695  -1.006  1.00  0.00           H  
HETATM  102  H53 UNL     1      -6.274   0.665  -1.841  1.00  0.00           H  
HETATM  103  H54 UNL     1      -6.266   1.598  -0.335  1.00  0.00           H  
HETATM  104  H55 UNL     1      -7.082   3.434  -2.811  1.00  0.00           H  
HETATM  105  H56 UNL     1      -6.694   3.533  -1.037  1.00  0.00           H  
HETATM  106  H57 UNL     1      -8.299   4.031  -1.630  1.00  0.00           H  
HETATM  107  H58 UNL     1      -8.501   0.354  -3.121  1.00  0.00           H  
HETATM  108  H59 UNL     1      -9.394   1.974  -3.250  1.00  0.00           H  
HETATM  109  H60 UNL     1      -7.690   1.831  -3.708  1.00  0.00           H  
HETATM  110  H61 UNL     1      -9.549   3.011  -0.624  1.00  0.00           H  
HETATM  111  H62 UNL     1      -9.969   1.319  -0.942  1.00  0.00           H  
HETATM  112  H63 UNL     1      -7.731   2.363   0.943  1.00  0.00           H  
HETATM  113  H64 UNL     1      -9.412   1.873   1.470  1.00  0.00           H  
HETATM  114  H65 UNL     1      -9.156  -1.613   1.425  1.00  0.00           H  
HETATM  115  H66 UNL     1      -9.790  -0.098   2.159  1.00  0.00           H  
HETATM  116  H67 UNL     1     -11.224  -0.392   0.588  1.00  0.00           H  
HETATM  117  H68 UNL     1      -6.990   1.366   2.430  1.00  0.00           H  
HETATM  118  H69 UNL     1      -7.726  -0.122   2.979  1.00  0.00           H  
HETATM  119  H70 UNL     1      -5.447  -0.445   3.011  1.00  0.00           H  
HETATM  120  H71 UNL     1      -5.108   0.505   1.523  1.00  0.00           H  
HETATM  121  H72 UNL     1      -5.975  -3.210   2.558  1.00  0.00           H  
HETATM  122  H73 UNL     1      -7.222  -2.020   2.676  1.00  0.00           H  
HETATM  123  H74 UNL     1      -7.178  -3.176   1.238  1.00  0.00           H  
HETATM  124  H75 UNL     1       1.240   0.093   1.362  1.00  0.00           H  
HETATM  125  H76 UNL     1       0.763  -1.626   1.678  1.00  0.00           H  
HETATM  126  H77 UNL     1       0.099  -0.279   2.659  1.00  0.00           H  
HETATM  127  H78 UNL     1      -2.597   0.769   0.803  1.00  0.00           H  
HETATM  128  H79 UNL     1      -1.064   1.607   0.910  1.00  0.00           H  
HETATM  129  H80 UNL     1      -1.538   0.713   2.338  1.00  0.00           H  
CONECT    1    2   50   51   52
CONECT    2    3   53   54
CONECT    3    4   55   56
CONECT    4    5   57   58
CONECT    5    6   59   60
CONECT    6    7   61   62
CONECT    7    8   63   64
CONECT    8    9   65   66
CONECT    9   10   67   68
CONECT   10   11   69   70
CONECT   11   12   71   72
CONECT   12   13   73   74
CONECT   13   14   75   76
CONECT   14   15   77   78
CONECT   15   16   79   80
CONECT   16   17   17   18
CONECT   18   19
CONECT   19   20   47   81
CONECT   20   21   82   83
CONECT   21   22   84   85
CONECT   22   23   24   29
CONECT   23   86   87   88
CONECT   24   25   47   89
CONECT   25   26   90   91
CONECT   26   27   92   93
CONECT   27   28   29   45
CONECT   28   94   95   96
CONECT   29   30   97
CONECT   30   31   98   99
CONECT   31   32   32  100
CONECT   32   33   45
CONECT   33   34   40  101
CONECT   34   35  102  103
CONECT   35   36   37   38
CONECT   36  104  105  106
CONECT   37  107  108  109
CONECT   38   39  110  111
CONECT   39   40  112  113
CONECT   40   41   43
CONECT   41   42  114  115
CONECT   42  116
CONECT   43   44  117  118
CONECT   44   45  119  120
CONECT   45   46
CONECT   46  121  122  123
CONECT   47   48   49
CONECT   48  124  125  126
CONECT   49  127  128  129
END

HMDB0034509
     RDKit          3D
Erythrodiol 3-palmitate
129133  0  0  0  0  0  0  0  0999 V2000
   11.7733   -2.0144    1.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5709   -0.7773    1.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0920   -0.1820    0.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2743    0.3909   -0.8999 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2947   -0.2293   -1.7565 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0361   -0.8339   -1.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2537    0.2017   -0.4904 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9514   -0.3872    0.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1533    0.6076    0.8036 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7695    1.8423    0.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9738    2.7387    0.9431 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5246    3.9954    0.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6911    4.0050   -0.8778 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3442    3.3921   -0.8857 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2040    1.9419   -0.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7629    1.5830   -0.7395 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9349    2.4674   -1.0120 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2377    0.3247   -0.5498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1052   -0.0068   -0.6422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4685   -0.8899   -1.8105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9615   -1.1374   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3118   -2.0763   -0.5751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9706   -3.4437   -1.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4140   -1.7874    0.5902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0198   -2.1388    1.9185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4155   -1.7239    2.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3180   -2.1067    1.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4108   -3.6437    1.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7455   -1.8406   -0.3235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6449   -2.5182   -1.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8443   -1.5759   -1.3605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2964   -1.1507   -0.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4747   -0.2175   -0.3273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9303    1.0551   -1.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0025    1.8777   -1.6199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4741    3.3101   -1.7948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4622    1.4334   -2.9851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1397    1.9578   -0.6212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5813    1.6759    0.7383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0783    0.2539    0.9248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3377   -0.5552    1.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3120   -0.4779    0.2679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1515    0.2878    2.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7875   -0.2638    1.9496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7104   -1.5422    1.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5762   -2.5377    1.9040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7652   -0.4488    0.6368 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4001   -0.5972    1.6406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6080    0.6614    1.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9834   -2.5607    0.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0784   -2.7540    2.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6875   -1.8781    1.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4660   -0.9998    2.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0394    0.0400    1.9688 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9358    0.5847    0.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7996   -0.9691   -0.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7852    1.3621   -0.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0312    1.0014   -1.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7970   -1.0554   -2.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0595    0.5223   -2.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1436   -1.7675   -0.7721 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3718   -1.0835   -2.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0025    1.0406   -1.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8769    0.5694    0.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3562   -0.8349   -0.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2213   -1.2072    0.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2820    0.0890    1.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7878    0.8812    1.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1026    1.4750   -0.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6647    2.3295   -0.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3084    2.1615    1.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7878    3.0725    1.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4242    4.6961    0.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9441    4.5524    1.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2687    3.7023   -1.8085 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5072    5.1190   -1.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    3.9944   -0.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9148    3.6203   -1.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7868    1.4158   -1.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6166    1.5824    0.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6098    0.9785   -0.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3061   -0.3451   -2.7647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1194   -1.8014   -1.8769 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2002   -3.9836    2.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5636   -4.1354    0.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3812   -4.0363    0.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9476   -0.7285   -0.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0584   -3.4680   -1.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2171   -2.4502   -2.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2737    0.6650   -1.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2663    1.5984   -0.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0820    3.4340   -2.8107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6944    3.5329   -1.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2995    4.0309   -1.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5014    0.3539   -3.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.5488    3.0113   -0.6244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9687    1.3186   -0.9423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7306    2.3632    0.9433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4125    1.8734    1.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1557   -1.6130    1.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7903   -0.0979    2.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2236   -0.3916    0.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9896    1.3660    2.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7261   -0.1217    2.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4472   -0.4447    3.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1076    0.5053    1.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9750   -3.2101    2.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2224   -2.0196    2.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1778   -3.1760    1.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2397    0.0933    1.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7629   -1.6258    1.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -0.2789    2.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5971    0.7688    0.8030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0637    1.6065    0.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5380    0.7126    2.3377 H   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
Erythrodiol 3-palmitic acid	Generator
Erythrodiol 3-O-palmitate	HMDB
8a-(Hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl hexadecanoic acid	Generator

Chemical Formula

C₄₆H₈₀O₃

Average Molecular Weight

681.1256

Monoisotopic Molecular Weight

680.610746426

IUPAC Name

8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl hexadecanoate

Traditional Name

8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl hexadecanoate

CAS Registry Number

19833-13-7

SMILES

CCCCCCCCCCCCCCCC(=O)OC1CCC2(C)C(CCC3(C)C2CC=C2C4CC(C)(C)CCC4(CO)CCC32C)C1(C)C

InChI Identifier

InChI=1S/C46H80O3/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-40(48)49-39-26-27-43(6)37(42(39,4)5)25-28-45(8)38(43)24-23-35-36-33-41(2,3)29-31-46(36,34-47)32-30-44(35,45)7/h23,36-39,47H,9-22,24-34H2,1-8H3

InChI Key

ZOXWEJMCUKRYDD-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Fatty acid ester
Fatty acyl
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0034509)
Cell membrane (HMDB: HMDB0034509)

Cellular substructure

Extracellular (HMDB: HMDB0034509)
Membrane (HMDB: HMDB0034509)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034509)

Source

Endogenous

Endogenous (HMDB: HMDB0034509)

Plant

Plant (HMDB: HMDB0034509)

Animal

Animal (HMDB: HMDB0034509)

Exogenous

Food

Food (HMDB: HMDB0034509)

Fruit

Fruits (FooDB: FOOD00871)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0034509)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0034509)

Cellular process

Cell signaling (HMDB: HMDB0034509)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0034509)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0034509)

Nutrient

Nutrient (HMDB: HMDB0034509)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0034509)

Emulsifier (HMDB: HMDB0034509)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	121 - 123 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.3e-05 g/L	ALOGPS
logP	10.53	ALOGPS
logP	13.04	ChemAxon
logS	-7.7	ALOGPS
pKa (Strongest Acidic)	18.92	ChemAxon
pKa (Strongest Basic)	-1.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	207.27 m³·mol⁻¹	ChemAxon
Polarizability	88.8 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	263.762	31661259
DarkChem	[M-H]-	257.294	31661259
DeepCCS	[M-2H]-	293.828	30932474
DeepCCS	[M+Na]+	268.928	30932474
AllCCS	[M+H]+	280.6	32859911
AllCCS	[M+H-H2O]+	280.2	32859911
AllCCS	[M+NH4]+	280.9	32859911
AllCCS	[M+Na]+	281.0	32859911
AllCCS	[M-H]-	209.9	32859911
AllCCS	[M+Na-2H]-	216.2	32859911
AllCCS	[M+HCOO]-	223.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Erythrodiol 3-palmitate	CCCCCCCCCCCCCCCC(=O)OC1CCC2(C)C(CCC3(C)C2CC=C2C4CC(C)(C)CCC4(CO)CCC32C)C1(C)C	3629.1	Standard polar	33892256
Erythrodiol 3-palmitate	CCCCCCCCCCCCCCCC(=O)OC1CCC2(C)C(CCC3(C)C2CC=C2C4CC(C)(C)CCC4(CO)CCC32C)C1(C)C	5025.3	Standard non polar	33892256
Erythrodiol 3-palmitate	CCCCCCCCCCCCCCCC(=O)OC1CCC2(C)C(CCC3(C)C2CC=C2C4CC(C)(C)CCC4(CO)CCC32C)C1(C)C	5082.5	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 - Erythrodiol 3-palmitate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0gb9-3124109000-e508f048886d53ab2423	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Erythrodiol 3-palmitate GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Erythrodiol 3-palmitate GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-18	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 - Erythrodiol 3-palmitate 10V, Positive-QTOF	splash10-03ei-0030409000-074d70c3867eae6c787f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Erythrodiol 3-palmitate 20V, Positive-QTOF	splash10-004i-2240902000-7382c7670acaaa09d68f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Erythrodiol 3-palmitate 40V, Positive-QTOF	splash10-0002-6925603000-28dade9feeae581c55c3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Erythrodiol 3-palmitate 10V, Negative-QTOF	splash10-004i-0010409000-ee1880a72bd06daa6dd8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Erythrodiol 3-palmitate 20V, Negative-QTOF	splash10-03mu-0040905000-ea6ff1dff2e4549a3fc9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Erythrodiol 3-palmitate 40V, Negative-QTOF	splash10-06r6-1020900000-d3c1b953b4a1c31cbb1c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Erythrodiol 3-palmitate 10V, Positive-QTOF	splash10-003r-4000619000-79e14d00c572bfc8ee56	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Erythrodiol 3-palmitate 20V, Positive-QTOF	splash10-0a4l-9152404000-77740c23f4c77c82cce5	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Erythrodiol 3-palmitate 40V, Positive-QTOF	splash10-0006-9310130000-f554d41ee255e87c6897	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Erythrodiol 3-palmitate 10V, Negative-QTOF	splash10-004i-0000009000-6ee215dc94e80e71af9a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Erythrodiol 3-palmitate 20V, Negative-QTOF	splash10-004i-0020209000-b0bea95eae6ea9916f7b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Erythrodiol 3-palmitate 40V, Negative-QTOF	splash10-01t9-3820849000-100e8bcacf3a8b77685c	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

FDB013008

KNApSAcK ID

C00030213

Chemspider ID

35013728

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

124222344

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 Erythrodiol 3-palmitate (HMDB0034509)

MOL for HMDB0034509 (Erythrodiol 3-palmitate)

3D MOL for HMDB0034509 (Erythrodiol 3-palmitate)

3D SDF for HMDB0034509 (Erythrodiol 3-palmitate)

3D-SDF for HMDB0034509 (Erythrodiol 3-palmitate)

PDB for HMDB0034509 (Erythrodiol 3-palmitate)

3D PDB for HMDB0034509 (Erythrodiol 3-palmitate)

SMILES for HMDB0034509 (Erythrodiol 3-palmitate)

INCHI for HMDB0034509 (Erythrodiol 3-palmitate)

Structure for HMDB0034509 (Erythrodiol 3-palmitate)

3D Structure for HMDB0034509 (Erythrodiol 3-palmitate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra