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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:24:32 UTC

Update Date

2022-03-07 02:54:51 UTC

HMDB ID

HMDB0036287

Secondary Accession Numbers

HMDB36287

Metabolite Identification

Common Name

Campesteryl linoleate

Description

Campesteryl linoleate belongs to the class of organic compounds known as steroid esters. Steroid esters are compounds containing a steroid moiety which bears a carboxylic acid ester group. Campesteryl linoleate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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


  Mrv0541 05061309032D          

 48 51  0  0  0  0            999 V2000
   -8.5737    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3993   -3.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0403   -3.5650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8894   -1.5541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9165   -1.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5152   -0.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    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
    3.5304   -1.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2755   -1.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6985    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2136    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    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
    4.5923   -2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3374   -2.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4685   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2136   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 25 24  1  0  0  0  0
 27 26  1  0  0  0  0
 29 28  1  0  0  0  0
 32 30  1  0  0  0  0
 33 31  1  0  0  0  0
 35  2  1  0  0  0  0
 35  3  1  0  0  0  0
 36  4  1  0  0  0  0
 36 24  1  0  0  0  0
 36 35  1  0  0  0  0
 37  5  1  0  0  0  0
 37 25  1  0  0  0  0
 38 26  2  0  0  0  0
 38 34  1  0  0  0  0
 39 30  1  0  0  0  0
 39 34  1  0  0  0  0
 40 27  1  0  0  0  0
 41 28  1  0  0  0  0
 41 37  1  0  0  0  0
 42 29  1  0  0  0  0
 42 40  1  0  0  0  0
 43 31  1  0  0  0  0
 43 40  1  0  0  0  0
 44 23  1  0  0  0  0
 45  6  1  0  0  0  0
 45 32  1  0  0  0  0
 45 38  1  0  0  0  0
 45 43  1  0  0  0  0
 46  7  1  0  0  0  0
 46 33  1  0  0  0  0
 46 41  1  0  0  0  0
 46 42  1  0  0  0  0
 47 44  2  0  0  0  0
 48 39  1  0  0  0  0
 48 44  1  0  0  0  0
M  END

HMDB0036287
     RDKit          3D
Campesteryl linoleate
126129  0  0  0  0  0  0  0  0999 V2000
    9.6751    0.3958   -5.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8581   -0.7625   -4.4668 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1445   -0.5995   -3.7051 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4251   -1.7041   -2.7301 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3503   -1.8302   -1.6723 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2527   -0.5763   -0.9407 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4614   -0.4292    0.3286 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8283   -1.4650    1.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9995   -1.8602    2.3734 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8324   -1.4465    2.7214 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9965   -0.4643    2.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6664   -1.1671    1.7425 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9632   -1.6643    2.9285 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5685   -0.7707    4.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5751    0.3150    3.8017 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8452    1.3259    2.7690 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8371    2.4209    2.6837 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4493    2.0098    2.4417 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9675    0.8687    2.5882 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4811    2.9502    1.9861 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1688    2.6115    1.7782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0760    2.3649    0.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2894    1.4533    0.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4946    2.1919    0.7109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7310    3.3378   -0.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1989    2.6934    2.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9942    2.5231    3.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2848    1.7962    3.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2051    0.7391    1.9333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7151    1.3451    0.6473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5797    0.2340   -0.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9089   -0.4363   -0.6415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5744   -0.7885    0.6098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7312   -1.9398    1.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9655   -1.2448    0.6698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1042   -0.3784    0.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4393   -1.1227    0.5152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0471    0.2116   -1.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0094   -0.7551   -2.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9209    0.0017   -3.4775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0672    0.9198   -3.7214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7471   -0.9198   -4.6525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4670   -1.7325   -4.4892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9289   -1.7848   -4.9247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0371   -1.5559    2.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2366   -0.4364    2.8299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6048    0.2877    1.6834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9069    3.4762    2.2971 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5911    0.5619   -5.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0749    1.3224   -4.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1672    0.1416   -6.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8089   -1.7185   -5.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0013   -0.6954   -3.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0759    0.3952   -3.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9808   -0.4572   -4.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6146   -2.6731   -3.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3536   -1.3935   -2.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3857   -1.9735   -2.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5621   -2.7369   -1.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9715    0.3479   -1.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3961    0.6187    0.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9008   -1.2196    1.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1148   -2.3985    0.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4758   -2.6701    3.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4239   -1.9380    3.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3364   -0.0816    1.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7772    0.4377    2.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0677   -2.1260    1.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1469   -0.6700    0.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0095   -2.1755    2.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5315   -2.5488    3.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0661   -1.4531    4.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4371   -0.3770    4.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5175    0.8646    4.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5519   -0.1746    3.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8244    1.8005    2.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8126    0.8217    1.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1371    3.0446    1.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9204    3.1413    3.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0189    1.5573    2.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8405    1.8661   -0.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1999    3.3233   -0.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1218    0.5321    0.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4002    1.2856   -0.9577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0252    4.1542   -0.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6068    2.8782   -1.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7490    3.7493   -0.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7104    2.9258    4.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4970    1.3353    3.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0933    2.5233    2.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5042   -0.0401    2.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5668    1.9897    0.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7527   -0.4406   -0.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2935    0.7501   -1.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4081    0.1379   -1.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6208   -1.4187   -1.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6076   -1.8828    2.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7124   -1.9704    0.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1918   -2.9051    0.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0392   -2.2378    0.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1591    0.4784    1.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3695   -2.1569    0.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7498   -0.9680    1.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1583   -0.5992   -0.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0645    0.7896   -1.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3424    1.0444   -1.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8723   -1.4597   -2.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1200   -1.3961   -2.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9920    0.6445   -3.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3262    0.9062   -4.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8227    2.0003   -3.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9784    0.6079   -3.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5458   -0.2686   -5.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5690   -2.4996   -3.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2556   -2.2472   -5.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6156   -1.0368   -4.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6856   -1.8163   -4.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5989   -2.8460   -5.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061309032D          

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M  END
> <DATABASE_ID>
HMDB0036287

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC1CCC2(C)C3CCC4(C)C(CCC4C3CC=C2C1)C(C)CCC(C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C46H78O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-44(47)48-39-30-32-45(6)38(34-39)26-27-40-42-29-28-41(46(42,7)33-31-43(40)45)37(5)25-24-36(4)35(2)3/h12-13,15-16,26,35-37,39-43H,8-11,14,17-25,27-34H2,1-7H3/b13-12-,16-15-

> <INCHI_KEY>
DWTYTVTUGPAKRN-QGLGPCELSA-N

> <FORMULA>
C46H78O2

> <MOLECULAR_WEIGHT>
663.1103

> <EXACT_MASS>
662.60018174

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
86.48369704618665

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14-(5,6-dimethylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl (9Z,12Z)-octadeca-9,12-dienoate

> <ALOGPS_LOGP>
10.37

> <JCHEM_LOGP>
14.486256046000005

> <ALOGPS_LOGS>
-8.07

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.042198548687182

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
210.19170000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.71e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-(5,6-dimethylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl (9Z,12Z)-octadeca-9,12-dienoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036287
     RDKit          3D
Campesteryl linoleate
126129  0  0  0  0  0  0  0  0999 V2000
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    6.1469   -0.6700    0.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0095   -2.1755    2.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5315   -2.5488    3.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5175    0.8646    4.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5519   -0.1746    3.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8244    1.8005    2.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8126    0.8217    1.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1371    3.0446    1.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9204    3.1413    3.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0189    1.5573    2.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4002    1.2856   -0.9577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0252    4.1542   -0.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6068    2.8782   -1.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7490    3.7493   -0.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7104    2.9258    4.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4970    1.3353    3.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0933    2.5233    2.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5042   -0.0401    2.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5668    1.9897    0.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7527   -0.4406   -0.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2935    0.7501   -1.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4081    0.1379   -1.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6208   -1.4187   -1.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6076   -1.8828    2.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7124   -1.9704    0.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1918   -2.9051    0.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0392   -2.2378    0.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1591    0.4784    1.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3695   -2.1569    0.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7498   -0.9680    1.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1583   -0.5992   -0.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0645    0.7896   -1.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3424    1.0444   -1.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8723   -1.4597   -2.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1200   -1.3961   -2.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9920    0.6445   -3.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3262    0.9062   -4.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8227    2.0003   -3.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9784    0.6079   -3.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5458   -0.2686   -5.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5690   -2.4996   -3.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2556   -2.2472   -5.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6156   -1.0368   -4.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6856   -1.8163   -4.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5989   -2.8460   -5.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4620   -1.4103   -5.8423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5238   -2.5033    2.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0845   -1.5600    2.5471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5502   -0.7545    3.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9508    0.2829    3.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2203    1.1420    1.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7987    3.6373    3.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0582    4.4146    1.7212 H   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     -16.004  13.860   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.079  -5.830   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.542  -6.655   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.127  -2.901   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.577  -3.085   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334   0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.828  -1.532   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -17.338  13.090   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -17.338  11.550   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -18.672  10.780   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -18.672   9.240   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -20.005   8.470   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -20.005   6.930   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -18.672   6.160   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -18.672   4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -17.338   3.850   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -16.004   4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -14.671   3.850   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -13.337   4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -12.003   3.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -10.669   4.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -9.336   3.850   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -8.002   4.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.590  -3.725   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.114  -2.261   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.037   0.770   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.132   2.016   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.572  -5.510   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.096  -4.045   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.608  -1.941   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.132  -0.476   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -6.668   2.310   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -5.335   4.620   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2   35                                                            
CONECT    3   35                                                            
CONECT    4   36                                                            
CONECT    5   37                                                            
CONECT    6   45                                                            
CONECT    7   46                                                            
CONECT    8    1    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   44                                                       
CONECT   24   25   36                                                       
CONECT   25   24   37                                                       
CONECT   26   27   38                                                       
CONECT   27   26   40                                                       
CONECT   28   29   41                                                       
CONECT   29   28   42                                                       
CONECT   30   32   39                                                       
CONECT   31   33   43                                                       
CONECT   32   30   45                                                       
CONECT   33   31   46                                                       
CONECT   34   38   39                                                       
CONECT   35    2    3   36                                                  
CONECT   36    4   24   35                                                  
CONECT   37    5   25   41                                                  
CONECT   38   26   34   45                                                  
CONECT   39   30   34   48                                                  
CONECT   40   27   42   43                                                  
CONECT   41   28   37   46                                                  
CONECT   42   29   40   46                                                  
CONECT   43   31   40   45                                                  
CONECT   44   23   47   48                                                  
CONECT   45    6   32   38   43                                             
CONECT   46    7   33   41   42                                             
CONECT   47   44                                                            
CONECT   48   39   44                                                       
MASTER        0    0    0    0    0    0    0    0   48    0  102    0
END

COMPND    HMDB0036287
HETATM    1  C1  UNL     1       9.675   0.396  -5.437  1.00  0.00           C  
HETATM    2  C2  UNL     1       9.858  -0.762  -4.467  1.00  0.00           C  
HETATM    3  C3  UNL     1      11.145  -0.600  -3.705  1.00  0.00           C  
HETATM    4  C4  UNL     1      11.425  -1.704  -2.730  1.00  0.00           C  
HETATM    5  C5  UNL     1      10.350  -1.830  -1.672  1.00  0.00           C  
HETATM    6  C6  UNL     1      10.253  -0.576  -0.941  1.00  0.00           C  
HETATM    7  C7  UNL     1      10.461  -0.429   0.329  1.00  0.00           C  
HETATM    8  C8  UNL     1      10.828  -1.465   1.251  1.00  0.00           C  
HETATM    9  C9  UNL     1       9.999  -1.860   2.373  1.00  0.00           C  
HETATM   10  C10 UNL     1       8.832  -1.447   2.721  1.00  0.00           C  
HETATM   11  C11 UNL     1       7.996  -0.464   2.085  1.00  0.00           C  
HETATM   12  C12 UNL     1       6.666  -1.167   1.742  1.00  0.00           C  
HETATM   13  C13 UNL     1       5.963  -1.664   2.928  1.00  0.00           C  
HETATM   14  C14 UNL     1       5.569  -0.771   4.017  1.00  0.00           C  
HETATM   15  C15 UNL     1       4.575   0.315   3.802  1.00  0.00           C  
HETATM   16  C16 UNL     1       4.845   1.326   2.769  1.00  0.00           C  
HETATM   17  C17 UNL     1       3.837   2.421   2.684  1.00  0.00           C  
HETATM   18  C18 UNL     1       2.449   2.010   2.442  1.00  0.00           C  
HETATM   19  O1  UNL     1       1.967   0.869   2.588  1.00  0.00           O  
HETATM   20  O2  UNL     1       1.481   2.950   1.986  1.00  0.00           O  
HETATM   21  C19 UNL     1       0.169   2.612   1.778  1.00  0.00           C  
HETATM   22  C20 UNL     1      -0.076   2.365   0.269  1.00  0.00           C  
HETATM   23  C21 UNL     1      -1.289   1.453   0.146  1.00  0.00           C  
HETATM   24  C22 UNL     1      -2.495   2.192   0.711  1.00  0.00           C  
HETATM   25  C23 UNL     1      -2.731   3.338  -0.288  1.00  0.00           C  
HETATM   26  C24 UNL     1      -2.199   2.693   2.046  1.00  0.00           C  
HETATM   27  C25 UNL     1      -2.994   2.523   3.093  1.00  0.00           C  
HETATM   28  C26 UNL     1      -4.285   1.796   3.025  1.00  0.00           C  
HETATM   29  C27 UNL     1      -4.205   0.739   1.933  1.00  0.00           C  
HETATM   30  C28 UNL     1      -3.715   1.345   0.647  1.00  0.00           C  
HETATM   31  C29 UNL     1      -3.580   0.234  -0.382  1.00  0.00           C  
HETATM   32  C30 UNL     1      -4.909  -0.436  -0.642  1.00  0.00           C  
HETATM   33  C31 UNL     1      -5.574  -0.788   0.610  1.00  0.00           C  
HETATM   34  C32 UNL     1      -4.731  -1.940   1.209  1.00  0.00           C  
HETATM   35  C33 UNL     1      -6.966  -1.245   0.670  1.00  0.00           C  
HETATM   36  C34 UNL     1      -8.104  -0.378   0.325  1.00  0.00           C  
HETATM   37  C35 UNL     1      -9.439  -1.123   0.515  1.00  0.00           C  
HETATM   38  C36 UNL     1      -8.047   0.212  -1.036  1.00  0.00           C  
HETATM   39  C37 UNL     1      -8.009  -0.755  -2.171  1.00  0.00           C  
HETATM   40  C38 UNL     1      -7.921   0.002  -3.477  1.00  0.00           C  
HETATM   41  C39 UNL     1      -9.067   0.920  -3.721  1.00  0.00           C  
HETATM   42  C40 UNL     1      -7.747  -0.920  -4.653  1.00  0.00           C  
HETATM   43  C41 UNL     1      -6.467  -1.733  -4.489  1.00  0.00           C  
HETATM   44  C42 UNL     1      -8.929  -1.785  -4.925  1.00  0.00           C  
HETATM   45  C43 UNL     1      -7.037  -1.556   2.209  1.00  0.00           C  
HETATM   46  C44 UNL     1      -6.237  -0.436   2.830  1.00  0.00           C  
HETATM   47  C45 UNL     1      -5.605   0.288   1.683  1.00  0.00           C  
HETATM   48  C46 UNL     1      -0.907   3.476   2.297  1.00  0.00           C  
HETATM   49  H1  UNL     1       8.591   0.562  -5.607  1.00  0.00           H  
HETATM   50  H2  UNL     1      10.075   1.322  -4.981  1.00  0.00           H  
HETATM   51  H3  UNL     1      10.167   0.142  -6.374  1.00  0.00           H  
HETATM   52  H4  UNL     1       9.809  -1.719  -5.015  1.00  0.00           H  
HETATM   53  H5  UNL     1       9.001  -0.695  -3.756  1.00  0.00           H  
HETATM   54  H6  UNL     1      11.076   0.395  -3.177  1.00  0.00           H  
HETATM   55  H7  UNL     1      11.981  -0.457  -4.430  1.00  0.00           H  
HETATM   56  H8  UNL     1      11.615  -2.673  -3.240  1.00  0.00           H  
HETATM   57  H9  UNL     1      12.354  -1.393  -2.173  1.00  0.00           H  
HETATM   58  H10 UNL     1       9.386  -1.973  -2.265  1.00  0.00           H  
HETATM   59  H11 UNL     1      10.562  -2.737  -1.110  1.00  0.00           H  
HETATM   60  H12 UNL     1       9.971   0.348  -1.491  1.00  0.00           H  
HETATM   61  H13 UNL     1      10.396   0.619   0.780  1.00  0.00           H  
HETATM   62  H14 UNL     1      11.901  -1.220   1.683  1.00  0.00           H  
HETATM   63  H15 UNL     1      11.115  -2.399   0.660  1.00  0.00           H  
HETATM   64  H16 UNL     1      10.476  -2.670   3.046  1.00  0.00           H  
HETATM   65  H17 UNL     1       8.424  -1.938   3.660  1.00  0.00           H  
HETATM   66  H18 UNL     1       8.336  -0.082   1.134  1.00  0.00           H  
HETATM   67  H19 UNL     1       7.777   0.438   2.713  1.00  0.00           H  
HETATM   68  H20 UNL     1       7.068  -2.126   1.220  1.00  0.00           H  
HETATM   69  H21 UNL     1       6.147  -0.670   0.939  1.00  0.00           H  
HETATM   70  H22 UNL     1       5.009  -2.176   2.549  1.00  0.00           H  
HETATM   71  H23 UNL     1       6.531  -2.549   3.359  1.00  0.00           H  
HETATM   72  H24 UNL     1       5.066  -1.453   4.802  1.00  0.00           H  
HETATM   73  H25 UNL     1       6.437  -0.377   4.620  1.00  0.00           H  
HETATM   74  H26 UNL     1       4.518   0.865   4.807  1.00  0.00           H  
HETATM   75  H27 UNL     1       3.552  -0.175   3.706  1.00  0.00           H  
HETATM   76  H28 UNL     1       5.824   1.800   2.993  1.00  0.00           H  
HETATM   77  H29 UNL     1       4.813   0.822   1.773  1.00  0.00           H  
HETATM   78  H30 UNL     1       4.137   3.045   1.784  1.00  0.00           H  
HETATM   79  H31 UNL     1       3.920   3.141   3.547  1.00  0.00           H  
HETATM   80  H32 UNL     1       0.019   1.557   2.181  1.00  0.00           H  
HETATM   81  H33 UNL     1       0.841   1.866  -0.097  1.00  0.00           H  
HETATM   82  H34 UNL     1      -0.200   3.323  -0.235  1.00  0.00           H  
HETATM   83  H35 UNL     1      -1.122   0.532   0.699  1.00  0.00           H  
HETATM   84  H36 UNL     1      -1.400   1.286  -0.958  1.00  0.00           H  
HETATM   85  H37 UNL     1      -2.025   4.154  -0.189  1.00  0.00           H  
HETATM   86  H38 UNL     1      -2.607   2.878  -1.295  1.00  0.00           H  
HETATM   87  H39 UNL     1      -3.749   3.749  -0.118  1.00  0.00           H  
HETATM   88  H40 UNL     1      -2.710   2.926   4.058  1.00  0.00           H  
HETATM   89  H41 UNL     1      -4.497   1.335   3.992  1.00  0.00           H  
HETATM   90  H42 UNL     1      -5.093   2.523   2.814  1.00  0.00           H  
HETATM   91  H43 UNL     1      -3.504  -0.040   2.230  1.00  0.00           H  
HETATM   92  H44 UNL     1      -4.567   1.990   0.283  1.00  0.00           H  
HETATM   93  H45 UNL     1      -2.753  -0.441  -0.171  1.00  0.00           H  
HETATM   94  H46 UNL     1      -3.293   0.750  -1.349  1.00  0.00           H  
HETATM   95  H47 UNL     1      -5.408   0.138  -1.405  1.00  0.00           H  
HETATM   96  H48 UNL     1      -4.621  -1.419  -1.140  1.00  0.00           H  
HETATM   97  H49 UNL     1      -4.608  -1.883   2.275  1.00  0.00           H  
HETATM   98  H50 UNL     1      -3.712  -1.970   0.748  1.00  0.00           H  
HETATM   99  H51 UNL     1      -5.192  -2.905   0.929  1.00  0.00           H  
HETATM  100  H52 UNL     1      -7.039  -2.238   0.151  1.00  0.00           H  
HETATM  101  H53 UNL     1      -8.159   0.478   1.041  1.00  0.00           H  
HETATM  102  H54 UNL     1      -9.369  -2.157   0.172  1.00  0.00           H  
HETATM  103  H55 UNL     1      -9.750  -0.968   1.551  1.00  0.00           H  
HETATM  104  H56 UNL     1     -10.158  -0.599  -0.143  1.00  0.00           H  
HETATM  105  H57 UNL     1      -9.065   0.790  -1.126  1.00  0.00           H  
HETATM  106  H58 UNL     1      -7.342   1.044  -1.072  1.00  0.00           H  
HETATM  107  H59 UNL     1      -8.872  -1.460  -2.168  1.00  0.00           H  
HETATM  108  H60 UNL     1      -7.120  -1.396  -2.092  1.00  0.00           H  
HETATM  109  H61 UNL     1      -6.992   0.644  -3.436  1.00  0.00           H  
HETATM  110  H62 UNL     1      -9.326   0.906  -4.810  1.00  0.00           H  
HETATM  111  H63 UNL     1      -8.823   2.000  -3.509  1.00  0.00           H  
HETATM  112  H64 UNL     1      -9.978   0.608  -3.178  1.00  0.00           H  
HETATM  113  H65 UNL     1      -7.546  -0.269  -5.557  1.00  0.00           H  
HETATM  114  H66 UNL     1      -6.569  -2.500  -3.718  1.00  0.00           H  
HETATM  115  H67 UNL     1      -6.256  -2.247  -5.469  1.00  0.00           H  
HETATM  116  H68 UNL     1      -5.616  -1.037  -4.352  1.00  0.00           H  
HETATM  117  H69 UNL     1      -9.686  -1.816  -4.120  1.00  0.00           H  
HETATM  118  H70 UNL     1      -8.599  -2.846  -5.090  1.00  0.00           H  
HETATM  119  H71 UNL     1      -9.462  -1.410  -5.842  1.00  0.00           H  
HETATM  120  H72 UNL     1      -6.524  -2.503   2.347  1.00  0.00           H  
HETATM  121  H73 UNL     1      -8.084  -1.560   2.547  1.00  0.00           H  
HETATM  122  H74 UNL     1      -5.550  -0.755   3.630  1.00  0.00           H  
HETATM  123  H75 UNL     1      -6.951   0.283   3.339  1.00  0.00           H  
HETATM  124  H76 UNL     1      -6.220   1.142   1.405  1.00  0.00           H  
HETATM  125  H77 UNL     1      -0.799   3.637   3.386  1.00  0.00           H  
HETATM  126  H78 UNL     1      -1.058   4.415   1.721  1.00  0.00           H  
CONECT    1    2   49   50   51
CONECT    2    3   52   53
CONECT    3    4   54   55
CONECT    4    5   56   57
CONECT    5    6   58   59
CONECT    6    7    7   60
CONECT    7    8   61
CONECT    8    9   62   63
CONECT    9   10   10   64
CONECT   10   11   65
CONECT   11   12   66   67
CONECT   12   13   68   69
CONECT   13   14   70   71
CONECT   14   15   72   73
CONECT   15   16   74   75
CONECT   16   17   76   77
CONECT   17   18   78   79
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22   48   80
CONECT   22   23   81   82
CONECT   23   24   83   84
CONECT   24   25   26   30
CONECT   25   85   86   87
CONECT   26   27   27   48
CONECT   27   28   88
CONECT   28   29   89   90
CONECT   29   30   47   91
CONECT   30   31   92
CONECT   31   32   93   94
CONECT   32   33   95   96
CONECT   33   34   35   47
CONECT   34   97   98   99
CONECT   35   36   45  100
CONECT   36   37   38  101
CONECT   37  102  103  104
CONECT   38   39  105  106
CONECT   39   40  107  108
CONECT   40   41   42  109
CONECT   41  110  111  112
CONECT   42   43   44  113
CONECT   43  114  115  116
CONECT   44  117  118  119
CONECT   45   46  120  121
CONECT   46   47  122  123
CONECT   47  124
CONECT   48  125  126
END

HMDB0036287
     RDKit          3D
Campesteryl linoleate
126129  0  0  0  0  0  0  0  0999 V2000
    9.6751    0.3958   -5.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8581   -0.7625   -4.4668 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1445   -0.5995   -3.7051 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4251   -1.7041   -2.7301 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3503   -1.8302   -1.6723 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2527   -0.5763   -0.9407 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4614   -0.4292    0.3286 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8283   -1.4650    1.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9995   -1.8602    2.3734 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8324   -1.4465    2.7214 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9965   -0.4643    2.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6664   -1.1671    1.7425 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9632   -1.6643    2.9285 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5685   -0.7707    4.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5751    0.3150    3.8017 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8452    1.3259    2.7690 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8371    2.4209    2.6837 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4493    2.0098    2.4417 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9675    0.8687    2.5882 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4811    2.9502    1.9861 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1688    2.6115    1.7782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0760    2.3649    0.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2894    1.4533    0.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4946    2.1919    0.7109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7310    3.3378   -0.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1989    2.6934    2.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9942    2.5231    3.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2848    1.7962    3.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2051    0.7391    1.9333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7151    1.3451    0.6473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5797    0.2340   -0.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9089   -0.4363   -0.6415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5744   -0.7885    0.6098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7312   -1.9398    1.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9655   -1.2448    0.6698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1042   -0.3784    0.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4393   -1.1227    0.5152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0471    0.2116   -1.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0094   -0.7551   -2.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9209    0.0017   -3.4775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0672    0.9198   -3.7214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7471   -0.9198   -4.6525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4670   -1.7325   -4.4892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9289   -1.7848   -4.9247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0371   -1.5559    2.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2366   -0.4364    2.8299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6048    0.2877    1.6834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9069    3.4762    2.2971 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5911    0.5619   -5.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0749    1.3224   -4.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1672    0.1416   -6.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8089   -1.7185   -5.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0013   -0.6954   -3.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0759    0.3952   -3.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9808   -0.4572   -4.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6146   -2.6731   -3.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3536   -1.3935   -2.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3857   -1.9735   -2.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5621   -2.7369   -1.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9715    0.3479   -1.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3961    0.6187    0.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9008   -1.2196    1.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1148   -2.3985    0.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4758   -2.6701    3.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4239   -1.9380    3.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3364   -0.0816    1.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7772    0.4377    2.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0677   -2.1260    1.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1469   -0.6700    0.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0095   -2.1755    2.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5315   -2.5488    3.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0661   -1.4531    4.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4371   -0.3770    4.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5175    0.8646    4.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5519   -0.1746    3.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8244    1.8005    2.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8126    0.8217    1.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1371    3.0446    1.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9204    3.1413    3.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0189    1.5573    2.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8405    1.8661   -0.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1999    3.3233   -0.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1218    0.5321    0.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4002    1.2856   -0.9577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0252    4.1542   -0.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6068    2.8782   -1.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7490    3.7493   -0.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7104    2.9258    4.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4970    1.3353    3.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0933    2.5233    2.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5042   -0.0401    2.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5668    1.9897    0.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7527   -0.4406   -0.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2935    0.7501   -1.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4081    0.1379   -1.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6208   -1.4187   -1.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6076   -1.8828    2.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7124   -1.9704    0.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.8227    2.0003   -3.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.5458   -0.2686   -5.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5690   -2.4996   -3.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2556   -2.2472   -5.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6156   -1.0368   -4.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6856   -1.8163   -4.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5989   -2.8460   -5.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4620   -1.4103   -5.8423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5238   -2.5033    2.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0845   -1.5600    2.5471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5502   -0.7545    3.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9508    0.2829    3.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2203    1.1420    1.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7987    3.6373    3.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0582    4.4146    1.7212 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
Campesteryl linoleic acid	Generator
14-(5,6-Dimethylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl (9Z,12Z)-octadeca-9,12-dienoic acid	Generator

Chemical Formula

C₄₆H₇₈O₂

Average Molecular Weight

663.1103

Monoisotopic Molecular Weight

662.60018174

IUPAC Name

14-(5,6-dimethylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl (9Z,12Z)-octadeca-9,12-dienoate

Traditional Name

14-(5,6-dimethylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl (9Z,12Z)-octadeca-9,12-dienoate

CAS Registry Number

86248-87-5

SMILES

CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC1CCC2(C)C3CCC4(C)C(CCC4C3CC=C2C1)C(C)CCC(C)C(C)C

InChI Identifier

InChI=1S/C46H78O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-44(47)48-39-30-32-45(6)38(34-39)26-27-40-42-29-28-41(46(42,7)33-31-43(40)45)37(5)25-24-36(4)35(2)3/h12-13,15-16,26,35-37,39-43H,8-11,14,17-25,27-34H2,1-7H3/b13-12-,16-15-

InChI Key

DWTYTVTUGPAKRN-QGLGPCELSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroid esters. Steroid esters are compounds containing a steroid moiety which bears a carboxylic acid ester group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid esters

Direct Parent

Steroid esters

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0036287)
Cell membrane (HMDB: HMDB0036287)

Biofluid or Excreta

Urine (HMDB: HMDB0036287)

Tissue substructure

Hepatic tissue (HMDB: HMDB0036287)

Cellular substructure

Extracellular (HMDB: HMDB0036287)
Membrane (HMDB: HMDB0036287)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036287)

Source

Endogenous

Endogenous (HMDB: HMDB0036287)

Plant

Poaceae (HMDB: HMDB0036287)
Fabaceae (HMDB: HMDB0036287)

Animal

Animal (HMDB: HMDB0036287)

Exogenous

Food

Food (HMDB: HMDB0036287)

Cereal and cereal product

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Cereals and cereal products (FooDB: FOOD00858)

Pulse

Pulses (FooDB: FOOD00867)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0036287)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0036287)

Cellular process

Cell signaling (HMDB: HMDB0036287)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0036287)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0036287)

Nutrient

Nutrient (HMDB: HMDB0036287)

Molecular messenger

Signaling molecule (HMDB: HMDB0036287)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036287)

Emulsifier (HMDB: HMDB0036287)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	5.7e-06 g/L	ALOGPS
logP	10.37	ALOGPS
logP	14.49	ChemAxon
logS	-8.1	ALOGPS
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	210.19 m³·mol⁻¹	ChemAxon
Polarizability	86.48 Å³	ChemAxon
Number of Rings	4	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]+	264.366	31661259
DarkChem	[M-H]-	257.837	31661259
DeepCCS	[M+H]+	273.396	30932474
DeepCCS	[M-H]-	271.001	30932474
DeepCCS	[M-2H]-	303.887	30932474
DeepCCS	[M+Na]+	279.309	30932474
AllCCS	[M+H]+	266.4	32859911
AllCCS	[M+H-H2O]+	266.0	32859911
AllCCS	[M+NH4]+	266.6	32859911
AllCCS	[M+Na]+	266.7	32859911
AllCCS	[M-H]-	219.6	32859911
AllCCS	[M+Na-2H]-	226.0	32859911
AllCCS	[M+HCOO]-	233.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Campesteryl linoleate	CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC1CCC2(C)C3CCC4(C)C(CCC4C3CC=C2C1)C(C)CCC(C)C(C)C	4540.0	Standard polar	33892256
Campesteryl linoleate	CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC1CCC2(C)C3CCC4(C)C(CCC4C3CC=C2C1)C(C)CCC(C)C(C)C	4824.9	Standard non polar	33892256
Campesteryl linoleate	CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC1CCC2(C)C3CCC4(C)C(CCC4C3CC=C2C1)C(C)CCC(C)C(C)C	4692.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Campesteryl linoleate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0532-3268039000-93b83f794d7fa29f7931	2017-09-01	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 - Campesteryl linoleate 10V, Positive-QTOF	splash10-03di-2062229000-b9f9e7c49f8bd0d8955a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Campesteryl linoleate 20V, Positive-QTOF	splash10-0h3i-7195231000-fe35fe8ff7177aaf8cf0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Campesteryl linoleate 40V, Positive-QTOF	splash10-00kr-8296010000-3e56ffa502b932ae0750	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Campesteryl linoleate 10V, Negative-QTOF	splash10-03di-0024009000-066f27ef36c2040e0647	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Campesteryl linoleate 20V, Negative-QTOF	splash10-01ot-0059103000-89afca9ce47f23e4a21e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Campesteryl linoleate 40V, Negative-QTOF	splash10-001m-3029000000-72dd4ac31421ba373e6d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Campesteryl linoleate 10V, Positive-QTOF	splash10-08gr-9048158000-5b5f691b636075bf4f42	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Campesteryl linoleate 20V, Positive-QTOF	splash10-0ar9-9110000000-0c17efd5e8322bf604c9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Campesteryl linoleate 40V, Positive-QTOF	splash10-0693-9000000000-53e21eee53578677e7b9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Campesteryl linoleate 10V, Negative-QTOF	splash10-03di-0010009000-39e1b46507446e1228d5	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Campesteryl linoleate 20V, Negative-QTOF	splash10-03di-0014009000-d842653272ee123bd1db	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Campesteryl linoleate 40V, Negative-QTOF	splash10-0bvj-9524356000-eca5d801acef81fdde7d	2021-09-23	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

FDB015153

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751944

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 Campesteryl linoleate (HMDB0036287)

MOL for HMDB0036287 (Campesteryl linoleate)

3D MOL for HMDB0036287 (Campesteryl linoleate)

3D SDF for HMDB0036287 (Campesteryl linoleate)

3D-SDF for HMDB0036287 (Campesteryl linoleate)

PDB for HMDB0036287 (Campesteryl linoleate)

3D PDB for HMDB0036287 (Campesteryl linoleate)

SMILES for HMDB0036287 (Campesteryl linoleate)

INCHI for HMDB0036287 (Campesteryl linoleate)

Structure for HMDB0036287 (Campesteryl linoleate)

3D Structure for HMDB0036287 (Campesteryl linoleate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra