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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:10:19 UTC

Update Date

2021-09-26 23:01:31 UTC

HMDB ID

HMDB0250190

Secondary Accession Numbers

None

Metabolite Identification

Common Name

cholesteryl linoleyl ether

Description

2,15-dimethyl-14-(6-methylheptan-2-yl)-5-(octadeca-9,12-dien-1-yloxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-ene belongs to the class of organic compounds known as cholesterols and derivatives. Cholesterols and derivatives are compounds containing a 3-hydroxylated cholestane core. Based on a literature review very few articles have been published on 2,15-dimethyl-14-(6-methylheptan-2-yl)-5-(octadeca-9,12-dien-1-yloxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-ene. This compound has been identified in human blood as reported by (PMID: 31557052 ). Cholesteryl linoleyl ether is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically cholesteryl linoleyl ether is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1652309112109102D          

 46 49  0  0  0  0            999 V2000
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0320  -12.3570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8525  -12.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1880  -11.6895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9950  -11.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5470  -12.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2500  -10.7334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0569  -10.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3119   -9.7772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1188   -9.6057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3738   -8.8211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6709  -10.2188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3286  -10.8019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  4  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  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
 16 17  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
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  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
 28 29  1  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 23 32  1  0  0  0  0
 32 33  1  0  0  0  0
 20 33  1  0  0  0  0
 28 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 27 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 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
 42 44  1  0  0  0  0
 27 45  1  0  0  0  0
 23 46  1  0  0  0  0
M  END

HMDB0250190
     RDKit          3D
cholesteryl linoleyl ether
124127  0  0  0  0  0  0  0  0999 V2000
   14.9444    0.9851   -0.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7182    0.4047   -1.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5841    0.4554   -0.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4100    1.9059    0.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2930    2.0891    1.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5892    1.3622    2.4486 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9097    0.4273    3.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6192   -0.0989    2.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7102   -1.5402    2.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5160   -2.0833    1.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1608   -1.4509   -0.2719 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8865   -2.0071   -0.8386 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6854   -1.8273    0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3840   -0.3701    0.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1742   -0.1343    1.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9577   -0.7454    0.4306 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7187   -0.1571   -0.9215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4573   -0.7570   -1.5599 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4184   -0.4233   -0.6924 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1786   -0.8845   -1.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6267    0.3649   -1.4536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9950    0.0209   -1.9684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7129   -0.9846   -1.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7702   -2.2692   -1.8541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8598   -1.1112    0.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2475   -0.7652    1.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5869   -0.2053    1.6539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5478   -0.8621    0.6527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0527   -0.4616   -0.6932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1265   -0.7839   -1.7027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2798   -1.5171   -1.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9872   -0.7827    0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8386   -1.7332    0.7716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6462    0.4911   -0.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8757    0.5536   -1.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8718   -0.0986   -2.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1700    0.1114   -0.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6530    0.8090    0.6845 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8645    2.2872    0.5223 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3609    2.8305    1.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4171    2.6182    2.9848 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7476    2.3114    2.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4746    1.4057    0.7870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9397    1.2042    0.9826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9008   -0.2947    0.9708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4640   -1.6615   -0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8874    0.5676   -0.9441 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8714    0.7656    0.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9538    2.0742   -0.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8797   -0.6255   -1.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4478    1.1121   -2.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9082   -0.1560    0.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7002    0.0463   -0.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3692    2.2716    0.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1677    2.4782   -0.7133 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2506    3.1988    1.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3439    1.8027    0.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5356    1.6604    2.9639 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2701   -0.0470    3.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8284    0.0343    3.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3547    0.4637    1.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9681   -2.2051    3.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6291   -3.1976    0.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0589   -0.3553   -0.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0132   -1.6257   -0.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0934   -3.0814   -1.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7249   -1.4994   -1.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8264   -2.3510   -0.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8482   -2.3295    0.9917 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3255    0.1581   -0.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2465    0.0859    0.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0056    0.9681    1.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3459   -0.5563    2.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1058   -0.5590    1.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0643   -1.8559    0.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5491    0.9454   -0.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5533   -0.2567   -1.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3329   -0.3033   -2.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6109   -1.8387   -1.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2283   -1.4579   -2.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0834    0.8673   -2.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6514    1.0768   -0.6042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5829    0.9724   -1.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9830   -0.3041   -3.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8063   -2.8209   -1.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5659   -2.9460   -1.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7864   -2.0355   -2.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5716   -0.8754    2.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5961    0.9106    1.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9082   -0.4616    2.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5343   -1.9262    0.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9587    0.6655   -0.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6875   -1.5057   -2.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4259    0.0901   -2.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8503   -2.4470   -0.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9209   -1.8693   -1.9060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2759   -2.5524    0.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1924   -2.2669    1.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6092   -1.2197    1.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8262    0.9297   -1.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0749    1.6488   -1.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1487   -1.1809   -2.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7163    0.3489   -3.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9745    0.1068   -3.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0083    0.2339   -1.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1943   -1.0175   -0.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7086    0.4283    0.9398 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1196    0.6249    1.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9359    2.8508    0.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6775    2.5175   -0.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4284    3.9482    1.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3729    2.6794    2.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6476    1.6612    3.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4855    3.4630    3.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3229    3.1423    2.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2042    1.9292    1.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6733    1.5096    2.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8766    1.0249    1.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5886    2.4615    0.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4982    1.7065    0.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6291    1.5703    1.9601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1269   -0.6199    2.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0980   -1.5238    0.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4659   -2.7551   -0.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
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 28 29  1  0
 29 30  1  0
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 43 44  1  0
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 46 20  1  0
 29 23  1  0
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 45 28  1  0
  1 47  1  0
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 10 63  1  0
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 34100  1  0
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 39110  1  0
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 43119  1  0
 44120  1  0
 44121  1  0
 45122  1  0
 46123  1  0
 46124  1  0
M  END


  Mrv1652309112109102D          

 46 49  0  0  0  0            999 V2000
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0320  -12.3570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8525  -12.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1880  -11.6895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9950  -11.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5470  -12.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2500  -10.7334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0569  -10.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3119   -9.7772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1188   -9.6057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3738   -8.8211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6709  -10.2188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3286  -10.8019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  4  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  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
 16 17  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
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  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
 28 29  1  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 23 32  1  0  0  0  0
 32 33  1  0  0  0  0
 20 33  1  0  0  0  0
 28 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 27 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 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
 42 44  1  0  0  0  0
 27 45  1  0  0  0  0
 23 46  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250190

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCC=CCC=CCCCCCCCCOC1CCC2(C)C3CCC4(C)C(CCC4C3CC=C2C1)C(C)CCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C45H78O/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-34-46-39-30-32-44(5)38(35-39)26-27-40-42-29-28-41(37(4)25-23-24-36(2)3)45(42,6)33-31-43(40)44/h11-12,14-15,26,36-37,39-43H,7-10,13,16-25,27-35H2,1-6H3

> <INCHI_KEY>
UAYDLSJURWSSII-UHFFFAOYSA-N

> <FORMULA>
C45H78O

> <MOLECULAR_WEIGHT>
635.118

> <EXACT_MASS>
634.605267132

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
124

> <JCHEM_AVERAGE_POLARIZABILITY>
86.13571622038879

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,15-dimethyl-14-(6-methylheptan-2-yl)-5-(octadeca-9,12-dien-1-yloxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-ene

> <ALOGPS_LOGP>
10.81

> <JCHEM_LOGP>
14.580032545666668

> <ALOGPS_LOGS>
-8.00

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.146701496101

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
205.88850000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.32e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,15-dimethyl-14-(6-methylheptan-2-yl)-5-(octadeca-9,12-dien-1-yloxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-ene

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250190
     RDKit          3D
cholesteryl linoleyl ether
124127  0  0  0  0  0  0  0  0999 V2000
   14.9444    0.9851   -0.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7182    0.4047   -1.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5841    0.4554   -0.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4100    1.9059    0.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2930    2.0891    1.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5892    1.3622    2.4486 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9097    0.4273    3.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6192   -0.0989    2.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7102   -1.5402    2.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5160   -2.0833    1.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1608   -1.4509   -0.2719 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8865   -2.0071   -0.8386 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6854   -1.8273    0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3840   -0.3701    0.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1742   -0.1343    1.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9577   -0.7454    0.4306 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7187   -0.1571   -0.9215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4573   -0.7570   -1.5599 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4184   -0.4233   -0.6924 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1786   -0.8845   -1.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6267    0.3649   -1.4536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9950    0.0209   -1.9684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7129   -0.9846   -1.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7702   -2.2692   -1.8541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8598   -1.1112    0.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2475   -0.7652    1.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5869   -0.2053    1.6539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5478   -0.8621    0.6527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0527   -0.4616   -0.6932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1265   -0.7839   -1.7027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2798   -1.5171   -1.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9872   -0.7827    0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8386   -1.7332    0.7716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6462    0.4911   -0.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8757    0.5536   -1.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8718   -0.0986   -2.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1700    0.1114   -0.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6530    0.8090    0.6845 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8645    2.2872    0.5223 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3609    2.8305    1.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4171    2.6182    2.9848 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7476    2.3114    2.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4746    1.4057    0.7870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9397    1.2042    0.9826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9008   -0.2947    0.9708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4640   -1.6615   -0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8874    0.5676   -0.9441 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8714    0.7656    0.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9538    2.0742   -0.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8797   -0.6255   -1.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4478    1.1121   -2.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9082   -0.1560    0.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7002    0.0463   -0.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3692    2.2716    0.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1677    2.4782   -0.7133 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2506    3.1988    1.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3439    1.8027    0.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5356    1.6604    2.9639 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2701   -0.0470    3.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8284    0.0343    3.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3547    0.4637    1.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9681   -2.2051    3.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6291   -3.1976    0.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0589   -0.3553   -0.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0132   -1.6257   -0.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0934   -3.0814   -1.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7249   -1.4994   -1.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8264   -2.3510   -0.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8482   -2.3295    0.9917 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3255    0.1581   -0.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2465    0.0859    0.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0056    0.9681    1.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3459   -0.5563    2.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1058   -0.5590    1.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0643   -1.8559    0.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5491    0.9454   -0.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5533   -0.2567   -1.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3329   -0.3033   -2.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6109   -1.8387   -1.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2283   -1.4579   -2.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0834    0.8673   -2.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6514    1.0768   -0.6042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5829    0.9724   -1.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9830   -0.3041   -3.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8063   -2.8209   -1.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5659   -2.9460   -1.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7864   -2.0355   -2.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5716   -0.8754    2.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5961    0.9106    1.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9082   -0.4616    2.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5343   -1.9262    0.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9587    0.6655   -0.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6875   -1.5057   -2.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4259    0.0901   -2.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8503   -2.4470   -0.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9209   -1.8693   -1.9060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2759   -2.5524    0.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1924   -2.2669    1.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6092   -1.2197    1.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8262    0.9297   -1.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0749    1.6488   -1.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1487   -1.1809   -2.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7163    0.3489   -3.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9745    0.1068   -3.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0083    0.2339   -1.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1943   -1.0175   -0.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7086    0.4283    0.9398 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1196    0.6249    1.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9359    2.8508    0.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6775    2.5175   -0.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4284    3.9482    1.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3729    2.6794    2.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6476    1.6612    3.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4855    3.4630    3.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3229    3.1423    2.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2042    1.9292    1.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6733    1.5096    2.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8766    1.0249    1.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5886    2.4615    0.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4982    1.7065    0.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6291    1.5703    1.9601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1269   -0.6199    2.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0980   -1.5238    0.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4659   -2.7551   -0.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  2  3
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 12 13  1  0
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M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000 -12.320   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000 -13.860   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334 -14.630   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334 -16.170   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667 -16.940   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001 -16.170   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335 -16.940   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668 -16.170   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002 -16.940   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.336 -16.170   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.669 -16.940   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.003 -16.170   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.337 -16.940   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.670 -16.170   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      16.004 -16.940   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      17.338 -16.170   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      18.672 -16.940   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      20.005 -16.170   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      21.339 -16.940   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      21.339 -18.480   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      22.673 -19.250   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      24.006 -18.480   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      25.340 -19.250   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      25.340 -20.790   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      24.006 -21.560   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      22.673 -20.790   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      21.339 -21.560   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      20.005 -20.790   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      20.005 -19.250   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      18.672 -18.480   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      24.326 -23.066   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      25.858 -23.227   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      26.484 -21.820   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      27.991 -21.500   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      29.021 -22.645   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      28.467 -20.036   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      29.973 -19.715   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      30.449 -18.251   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      31.955 -17.931   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      32.431 -16.466   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      32.986 -19.075   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      26.747 -20.164   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      22.673 -17.710   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    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   33                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   32   46                                             
CONECT   24   23   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   36   45                                             
CONECT   28   27   29   34                                                  
CONECT   29   28   24   30                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   23   33                                                  
CONECT   33   32   20                                                       
CONECT   34   28   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   27   37                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   27                                                            
CONECT   46   23                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   98    0
END

COMPND    HMDB0250190
HETATM    1  C1  UNL     1      14.944   0.985  -0.520  1.00  0.00           C  
HETATM    2  C2  UNL     1      13.718   0.405  -1.196  1.00  0.00           C  
HETATM    3  C3  UNL     1      12.584   0.455  -0.165  1.00  0.00           C  
HETATM    4  C4  UNL     1      12.410   1.906   0.193  1.00  0.00           C  
HETATM    5  C5  UNL     1      11.293   2.089   1.228  1.00  0.00           C  
HETATM    6  C6  UNL     1      11.589   1.362   2.449  1.00  0.00           C  
HETATM    7  C7  UNL     1      10.910   0.427   3.010  1.00  0.00           C  
HETATM    8  C8  UNL     1       9.619  -0.099   2.462  1.00  0.00           C  
HETATM    9  C9  UNL     1       9.710  -1.540   2.167  1.00  0.00           C  
HETATM   10  C10 UNL     1       9.516  -2.083   1.014  1.00  0.00           C  
HETATM   11  C11 UNL     1       9.161  -1.451  -0.272  1.00  0.00           C  
HETATM   12  C12 UNL     1       7.887  -2.007  -0.839  1.00  0.00           C  
HETATM   13  C13 UNL     1       6.685  -1.827   0.002  1.00  0.00           C  
HETATM   14  C14 UNL     1       6.384  -0.370   0.206  1.00  0.00           C  
HETATM   15  C15 UNL     1       5.174  -0.134   1.046  1.00  0.00           C  
HETATM   16  C16 UNL     1       3.958  -0.745   0.431  1.00  0.00           C  
HETATM   17  C17 UNL     1       3.719  -0.157  -0.922  1.00  0.00           C  
HETATM   18  C18 UNL     1       2.457  -0.757  -1.560  1.00  0.00           C  
HETATM   19  O1  UNL     1       1.418  -0.423  -0.692  1.00  0.00           O  
HETATM   20  C19 UNL     1       0.179  -0.885  -1.118  1.00  0.00           C  
HETATM   21  C20 UNL     1      -0.627   0.365  -1.454  1.00  0.00           C  
HETATM   22  C21 UNL     1      -1.995   0.021  -1.968  1.00  0.00           C  
HETATM   23  C22 UNL     1      -2.713  -0.985  -1.046  1.00  0.00           C  
HETATM   24  C23 UNL     1      -2.770  -2.269  -1.854  1.00  0.00           C  
HETATM   25  C24 UNL     1      -1.860  -1.111   0.142  1.00  0.00           C  
HETATM   26  C25 UNL     1      -2.248  -0.765   1.342  1.00  0.00           C  
HETATM   27  C26 UNL     1      -3.587  -0.205   1.654  1.00  0.00           C  
HETATM   28  C27 UNL     1      -4.548  -0.862   0.653  1.00  0.00           C  
HETATM   29  C28 UNL     1      -4.053  -0.462  -0.693  1.00  0.00           C  
HETATM   30  C29 UNL     1      -5.126  -0.784  -1.703  1.00  0.00           C  
HETATM   31  C30 UNL     1      -6.280  -1.517  -1.081  1.00  0.00           C  
HETATM   32  C31 UNL     1      -6.987  -0.783   0.003  1.00  0.00           C  
HETATM   33  C32 UNL     1      -7.839  -1.733   0.772  1.00  0.00           C  
HETATM   34  C33 UNL     1      -7.646   0.491  -0.400  1.00  0.00           C  
HETATM   35  C34 UNL     1      -8.876   0.554  -1.135  1.00  0.00           C  
HETATM   36  C35 UNL     1      -8.872  -0.099  -2.519  1.00  0.00           C  
HETATM   37  C36 UNL     1     -10.170   0.111  -0.526  1.00  0.00           C  
HETATM   38  C37 UNL     1     -10.653   0.809   0.684  1.00  0.00           C  
HETATM   39  C38 UNL     1     -10.864   2.287   0.522  1.00  0.00           C  
HETATM   40  C39 UNL     1     -11.361   2.830   1.848  1.00  0.00           C  
HETATM   41  C40 UNL     1     -10.417   2.618   2.985  1.00  0.00           C  
HETATM   42  C41 UNL     1     -12.748   2.311   2.162  1.00  0.00           C  
HETATM   43  C42 UNL     1      -7.475   1.406   0.787  1.00  0.00           C  
HETATM   44  C43 UNL     1      -5.940   1.204   0.983  1.00  0.00           C  
HETATM   45  C44 UNL     1      -5.901  -0.295   0.971  1.00  0.00           C  
HETATM   46  C45 UNL     1      -0.464  -1.661  -0.006  1.00  0.00           C  
HETATM   47  H1  UNL     1      15.887   0.568  -0.944  1.00  0.00           H  
HETATM   48  H2  UNL     1      14.871   0.766   0.565  1.00  0.00           H  
HETATM   49  H3  UNL     1      14.954   2.074  -0.650  1.00  0.00           H  
HETATM   50  H4  UNL     1      13.880  -0.625  -1.569  1.00  0.00           H  
HETATM   51  H5  UNL     1      13.448   1.112  -2.026  1.00  0.00           H  
HETATM   52  H6  UNL     1      12.908  -0.156   0.692  1.00  0.00           H  
HETATM   53  H7  UNL     1      11.700   0.046  -0.700  1.00  0.00           H  
HETATM   54  H8  UNL     1      13.369   2.272   0.619  1.00  0.00           H  
HETATM   55  H9  UNL     1      12.168   2.478  -0.713  1.00  0.00           H  
HETATM   56  H10 UNL     1      11.251   3.199   1.450  1.00  0.00           H  
HETATM   57  H11 UNL     1      10.344   1.803   0.761  1.00  0.00           H  
HETATM   58  H12 UNL     1      12.536   1.660   2.964  1.00  0.00           H  
HETATM   59  H13 UNL     1      11.270  -0.047   3.966  1.00  0.00           H  
HETATM   60  H14 UNL     1       8.828   0.034   3.271  1.00  0.00           H  
HETATM   61  H15 UNL     1       9.355   0.464   1.578  1.00  0.00           H  
HETATM   62  H16 UNL     1       9.968  -2.205   3.013  1.00  0.00           H  
HETATM   63  H17 UNL     1       9.629  -3.198   0.958  1.00  0.00           H  
HETATM   64  H18 UNL     1       9.059  -0.355  -0.192  1.00  0.00           H  
HETATM   65  H19 UNL     1      10.013  -1.626  -0.979  1.00  0.00           H  
HETATM   66  H20 UNL     1       8.093  -3.081  -1.086  1.00  0.00           H  
HETATM   67  H21 UNL     1       7.725  -1.499  -1.834  1.00  0.00           H  
HETATM   68  H22 UNL     1       5.826  -2.351  -0.498  1.00  0.00           H  
HETATM   69  H23 UNL     1       6.848  -2.330   0.992  1.00  0.00           H  
HETATM   70  H24 UNL     1       6.326   0.158  -0.769  1.00  0.00           H  
HETATM   71  H25 UNL     1       7.246   0.086   0.732  1.00  0.00           H  
HETATM   72  H26 UNL     1       5.006   0.968   1.115  1.00  0.00           H  
HETATM   73  H27 UNL     1       5.346  -0.556   2.070  1.00  0.00           H  
HETATM   74  H28 UNL     1       3.106  -0.559   1.132  1.00  0.00           H  
HETATM   75  H29 UNL     1       4.064  -1.856   0.398  1.00  0.00           H  
HETATM   76  H30 UNL     1       3.549   0.945  -0.768  1.00  0.00           H  
HETATM   77  H31 UNL     1       4.553  -0.257  -1.613  1.00  0.00           H  
HETATM   78  H32 UNL     1       2.333  -0.303  -2.568  1.00  0.00           H  
HETATM   79  H33 UNL     1       2.611  -1.839  -1.661  1.00  0.00           H  
HETATM   80  H34 UNL     1       0.228  -1.458  -2.065  1.00  0.00           H  
HETATM   81  H35 UNL     1      -0.083   0.867  -2.280  1.00  0.00           H  
HETATM   82  H36 UNL     1      -0.651   1.077  -0.604  1.00  0.00           H  
HETATM   83  H37 UNL     1      -2.583   0.972  -1.946  1.00  0.00           H  
HETATM   84  H38 UNL     1      -1.983  -0.304  -3.010  1.00  0.00           H  
HETATM   85  H39 UNL     1      -1.806  -2.821  -1.693  1.00  0.00           H  
HETATM   86  H40 UNL     1      -3.566  -2.946  -1.525  1.00  0.00           H  
HETATM   87  H41 UNL     1      -2.786  -2.035  -2.938  1.00  0.00           H  
HETATM   88  H42 UNL     1      -1.572  -0.875   2.223  1.00  0.00           H  
HETATM   89  H43 UNL     1      -3.596   0.911   1.492  1.00  0.00           H  
HETATM   90  H44 UNL     1      -3.908  -0.462   2.689  1.00  0.00           H  
HETATM   91  H45 UNL     1      -4.534  -1.926   0.869  1.00  0.00           H  
HETATM   92  H46 UNL     1      -3.959   0.665  -0.677  1.00  0.00           H  
HETATM   93  H47 UNL     1      -4.687  -1.506  -2.454  1.00  0.00           H  
HETATM   94  H48 UNL     1      -5.426   0.090  -2.316  1.00  0.00           H  
HETATM   95  H49 UNL     1      -5.850  -2.447  -0.628  1.00  0.00           H  
HETATM   96  H50 UNL     1      -6.921  -1.869  -1.906  1.00  0.00           H  
HETATM   97  H51 UNL     1      -8.276  -2.552   0.166  1.00  0.00           H  
HETATM   98  H52 UNL     1      -7.192  -2.267   1.523  1.00  0.00           H  
HETATM   99  H53 UNL     1      -8.609  -1.220   1.400  1.00  0.00           H  
HETATM  100  H54 UNL     1      -6.826   0.930  -1.106  1.00  0.00           H  
HETATM  101  H55 UNL     1      -9.075   1.649  -1.389  1.00  0.00           H  
HETATM  102  H56 UNL     1      -9.149  -1.181  -2.456  1.00  0.00           H  
HETATM  103  H57 UNL     1      -9.716   0.349  -3.092  1.00  0.00           H  
HETATM  104  H58 UNL     1      -7.974   0.107  -3.089  1.00  0.00           H  
HETATM  105  H59 UNL     1     -11.008   0.234  -1.290  1.00  0.00           H  
HETATM  106  H60 UNL     1     -10.194  -1.018  -0.389  1.00  0.00           H  
HETATM  107  H61 UNL     1     -11.709   0.428   0.940  1.00  0.00           H  
HETATM  108  H62 UNL     1     -10.120   0.625   1.627  1.00  0.00           H  
HETATM  109  H63 UNL     1      -9.936   2.851   0.289  1.00  0.00           H  
HETATM  110  H64 UNL     1     -11.678   2.517  -0.213  1.00  0.00           H  
HETATM  111  H65 UNL     1     -11.428   3.948   1.697  1.00  0.00           H  
HETATM  112  H66 UNL     1      -9.373   2.679   2.604  1.00  0.00           H  
HETATM  113  H67 UNL     1     -10.648   1.661   3.483  1.00  0.00           H  
HETATM  114  H68 UNL     1     -10.485   3.463   3.733  1.00  0.00           H  
HETATM  115  H69 UNL     1     -13.323   3.142   2.603  1.00  0.00           H  
HETATM  116  H70 UNL     1     -13.204   1.929   1.206  1.00  0.00           H  
HETATM  117  H71 UNL     1     -12.673   1.510   2.930  1.00  0.00           H  
HETATM  118  H72 UNL     1      -7.877   1.025   1.737  1.00  0.00           H  
HETATM  119  H73 UNL     1      -7.589   2.462   0.588  1.00  0.00           H  
HETATM  120  H74 UNL     1      -5.498   1.707   0.127  1.00  0.00           H  
HETATM  121  H75 UNL     1      -5.629   1.570   1.960  1.00  0.00           H  
HETATM  122  H76 UNL     1      -6.127  -0.620   2.030  1.00  0.00           H  
HETATM  123  H77 UNL     1       0.098  -1.524   0.965  1.00  0.00           H  
HETATM  124  H78 UNL     1      -0.466  -2.755  -0.167  1.00  0.00           H  
CONECT    1    2   47   48   49
CONECT    2    3   50   51
CONECT    3    4   52   53
CONECT    4    5   54   55
CONECT    5    6   56   57
CONECT    6    7    7   58
CONECT    7    8   59
CONECT    8    9   60   61
CONECT    9   10   10   62
CONECT   10   11   63
CONECT   11   12   64   65
CONECT   12   13   66   67
CONECT   13   14   68   69
CONECT   14   15   70   71
CONECT   15   16   72   73
CONECT   16   17   74   75
CONECT   17   18   76   77
CONECT   18   19   78   79
CONECT   19   20
CONECT   20   21   46   80
CONECT   21   22   81   82
CONECT   22   23   83   84
CONECT   23   24   25   29
CONECT   24   85   86   87
CONECT   25   26   26   46
CONECT   26   27   88
CONECT   27   28   89   90
CONECT   28   29   45   91
CONECT   29   30   92
CONECT   30   31   93   94
CONECT   31   32   95   96
CONECT   32   33   34   45
CONECT   33   97   98   99
CONECT   34   35   43  100
CONECT   35   36   37  101
CONECT   36  102  103  104
CONECT   37   38  105  106
CONECT   38   39  107  108
CONECT   39   40  109  110
CONECT   40   41   42  111
CONECT   41  112  113  114
CONECT   42  115  116  117
CONECT   43   44  118  119
CONECT   44   45  120  121
CONECT   45  122
CONECT   46  123  124
END

HMDB0250190
     RDKit          3D
cholesteryl linoleyl ether
124127  0  0  0  0  0  0  0  0999 V2000
   14.9444    0.9851   -0.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7182    0.4047   -1.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5841    0.4554   -0.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4100    1.9059    0.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2930    2.0891    1.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5892    1.3622    2.4486 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9097    0.4273    3.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6192   -0.0989    2.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7102   -1.5402    2.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5160   -2.0833    1.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1608   -1.4509   -0.2719 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8865   -2.0071   -0.8386 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6854   -1.8273    0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3840   -0.3701    0.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1742   -0.1343    1.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9577   -0.7454    0.4306 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7187   -0.1571   -0.9215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4573   -0.7570   -1.5599 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4184   -0.4233   -0.6924 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1786   -0.8845   -1.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6267    0.3649   -1.4536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9950    0.0209   -1.9684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7129   -0.9846   -1.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7702   -2.2692   -1.8541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8598   -1.1112    0.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2475   -0.7652    1.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5869   -0.2053    1.6539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5478   -0.8621    0.6527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0527   -0.4616   -0.6932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1265   -0.7839   -1.7027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2798   -1.5171   -1.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9872   -0.7827    0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8386   -1.7332    0.7716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6462    0.4911   -0.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8757    0.5536   -1.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8718   -0.0986   -2.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1700    0.1114   -0.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6530    0.8090    0.6845 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8645    2.2872    0.5223 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3609    2.8305    1.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4171    2.6182    2.9848 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7476    2.3114    2.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4746    1.4057    0.7870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9397    1.2042    0.9826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9008   -0.2947    0.9708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4640   -1.6615   -0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8874    0.5676   -0.9441 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8714    0.7656    0.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9538    2.0742   -0.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8797   -0.6255   -1.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4478    1.1121   -2.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9082   -0.1560    0.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7002    0.0463   -0.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3692    2.2716    0.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1677    2.4782   -0.7133 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2506    3.1988    1.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3439    1.8027    0.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5356    1.6604    2.9639 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2701   -0.0470    3.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8284    0.0343    3.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3547    0.4637    1.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9681   -2.2051    3.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6291   -3.1976    0.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0589   -0.3553   -0.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0132   -1.6257   -0.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0934   -3.0814   -1.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7249   -1.4994   -1.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8264   -2.3510   -0.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8482   -2.3295    0.9917 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3255    0.1581   -0.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2465    0.0859    0.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0056    0.9681    1.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3459   -0.5563    2.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1058   -0.5590    1.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0643   -1.8559    0.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5491    0.9454   -0.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5533   -0.2567   -1.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3329   -0.3033   -2.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6109   -1.8387   -1.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2283   -1.4579   -2.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0834    0.8673   -2.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6514    1.0768   -0.6042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5829    0.9724   -1.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9830   -0.3041   -3.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8063   -2.8209   -1.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5659   -2.9460   -1.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7864   -2.0355   -2.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5716   -0.8754    2.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5961    0.9106    1.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9082   -0.4616    2.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5343   -1.9262    0.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9587    0.6655   -0.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6875   -1.5057   -2.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4259    0.0901   -2.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8503   -2.4470   -0.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9209   -1.8693   -1.9060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2759   -2.5524    0.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1924   -2.2669    1.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6092   -1.2197    1.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8262    0.9297   -1.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0749    1.6488   -1.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1487   -1.1809   -2.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7163    0.3489   -3.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9745    0.1068   -3.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0083    0.2339   -1.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1943   -1.0175   -0.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7086    0.4283    0.9398 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1196    0.6249    1.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9359    2.8508    0.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6775    2.5175   -0.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4284    3.9482    1.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3729    2.6794    2.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6476    1.6612    3.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.8766    1.0249    1.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5886    2.4615    0.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4982    1.7065    0.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6291    1.5703    1.9601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1269   -0.6199    2.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0980   -1.5238    0.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4659   -2.7551   -0.1667 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

Not Available

Chemical Formula

C₄₅H₇₈O

Average Molecular Weight

635.118

Monoisotopic Molecular Weight

634.605267132

IUPAC Name

2,15-dimethyl-14-(6-methylheptan-2-yl)-5-(octadeca-9,12-dien-1-yloxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-ene

Traditional Name

2,15-dimethyl-14-(6-methylheptan-2-yl)-5-(octadeca-9,12-dien-1-yloxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-ene

CAS Registry Number

Not Available

SMILES

CCCCCC=CCC=CCCCCCCCCOC1CCC2(C)C3CCC4(C)C(CCC4C3CC=C2C1)C(C)CCCC(C)C

InChI Identifier

InChI=1S/C45H78O/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-34-46-39-30-32-44(5)38(35-39)26-27-40-42-29-28-41(37(4)25-23-24-36(2)3)45(42,6)33-31-43(40)44/h11-12,14-15,26,36-37,39-43H,7-10,13,16-25,27-35H2,1-6H3

InChI Key

UAYDLSJURWSSII-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cholesterols and derivatives. Cholesterols and derivatives are compounds containing a 3-hydroxylated cholestane core.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Cholestane steroids

Direct Parent

Cholesterols and derivatives

Alternative Parents

Substituents

Cholesterol
Delta-5-steroid
Ether
Dialkyl ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

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
logP	10.81	ALOGPS
logP	14.58	ChemAxon
logS	-8	ALOGPS
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	9.23 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	205.89 m³·mol⁻¹	ChemAxon
Polarizability	86.14 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
DeepCCS	[M+H]+	266.217	30932474
DeepCCS	[M-H]-	263.859	30932474
DeepCCS	[M-2H]-	296.744	30932474
DeepCCS	[M+Na]+	272.841	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
cholesteryl linoleyl ether	CCCCCC=CCC=CCCCCCCCCOC1CCC2(C)C3CCC4(C)C(CCC4C3CC=C2C1)C(C)CCCC(C)C	4401.2	Standard polar	33892256
cholesteryl linoleyl ether	CCCCCC=CCC=CCCCCCCCCOC1CCC2(C)C3CCC4(C)C(CCC4C3CC=C2C1)C(C)CCCC(C)C	4777.4	Standard non polar	33892256
cholesteryl linoleyl ether	CCCCCC=CCC=CCCCCCCCCOC1CCC2(C)C3CCC4(C)C(CCC4C3CC=C2C1)C(C)CCCC(C)C	4611.4	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cholesteryl linoleyl ether 10V, Positive-QTOF	splash10-05nr-9012033000-6b297527e6682f4daab4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cholesteryl linoleyl ether 20V, Positive-QTOF	splash10-0aou-9011000000-5338b3988fbaa424cf49	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cholesteryl linoleyl ether 40V, Positive-QTOF	splash10-0a4l-9011000000-bba83ac551c51db35f42	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cholesteryl linoleyl ether 10V, Negative-QTOF	splash10-001i-0000009000-bb28d7306630b5f10b78	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cholesteryl linoleyl ether 20V, Negative-QTOF	splash10-001i-0001009000-3004307f66835f5680db	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cholesteryl linoleyl ether 40V, Negative-QTOF	splash10-0019-2009042000-82c64e133fe719f6ef05	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

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

73717372

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for cholesteryl linoleyl ether (HMDB0250190)

MOL for HMDB0250190 (cholesteryl linoleyl ether)

3D MOL for HMDB0250190 (cholesteryl linoleyl ether)

3D SDF for HMDB0250190 (cholesteryl linoleyl ether)

3D-SDF for HMDB0250190 (cholesteryl linoleyl ether)

PDB for HMDB0250190 (cholesteryl linoleyl ether)

3D PDB for HMDB0250190 (cholesteryl linoleyl ether)

SMILES for HMDB0250190 (cholesteryl linoleyl ether)

INCHI for HMDB0250190 (cholesteryl linoleyl ether)

Structure for HMDB0250190 (cholesteryl linoleyl ether)

3D Structure for HMDB0250190 (cholesteryl linoleyl ether)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra