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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (8) Show 8 proteins XML

Record Information

Version

5.0

Status

Predicted

Creation Date

2005-11-16 15:48:42 UTC

Update Date

2023-07-07 22:43:02 UTC

HMDB ID

HMDB0000918

Secondary Accession Numbers

HMDB0005191
HMDB00918
HMDB05191

Metabolite Identification

Common Name

CE(18:1)

Description

Cholesteryl oleate is an ester of cholesterol. Fatty acid esters of cholesterol constitute about two-thirds of the cholesterol in the plasma. Cholesterol is a sterol (a combination steroid and alcohol) and a lipid found in the cell membranes of all body tissues, and transported in the blood plasma of all animals. The accumulation of cholesterol esters in the arterial intima (the innermost layer of an artery, in direct contact with the flowing blood) is a characteristic feature of atherosclerosis. Atherosclerosis is a disease affecting arterial blood vessels. It is a chronic inflammatory response in the walls of arteries, in large part to the deposition of lipoproteins (plasma proteins that carry cholesterol and triglycerides). Cholesteryl esters, formed by the esterification of cholesterol with long-chain fatty acids, on one hand, are the means by which cholesterol is transported through the blood by lipoproteins, on the other, the way cholesterol itself can be accumulated in the cells. (PMID: 15939411 ).

Structure

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

CE(18:1(9Z))
  Mrv1652303192023122D          

 47 50  0  0  1  0            999 V2000
   14.6499   -8.1358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0991   -5.6176    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.0991   -6.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3847   -6.8551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6702   -6.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8797   -5.3662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3847   -5.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9195   -6.8607    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.8797   -6.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6702   -5.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3612   -6.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3980   -7.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1360   -4.5821    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.0991   -4.7926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9128   -7.7201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1548   -6.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6570   -8.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9259   -6.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1411   -8.1736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3728   -6.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9433   -4.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3659   -7.7260    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.5851   -3.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1996   -3.6277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0069   -3.4576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2631   -2.6734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7122   -2.0594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0703   -2.5033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9370   -7.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9370   -6.9491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2229   -8.1336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5088   -7.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7947   -8.1336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0805   -7.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3664   -8.1336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6523   -7.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9382   -8.1336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2240   -7.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3990   -7.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6849   -8.1336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9708   -7.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2567   -8.1336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5425   -7.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8284   -8.1336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1143   -7.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4002   -8.1336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6861   -7.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  1  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  7 10  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 18  1  1  0  0  0
  9 11  1  0  0  0  0
 12 17  1  0  0  0  0
 13 21  1  0  0  0  0
 13 23  1  6  0  0  0
 15 17  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 22  1  0  0  0  0
 21 24  1  0  0  0  0
 22  1  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
M  END

HMDB0000918
     RDKit          3D
CE(18:1(9Z))
125128  0  0  0  0  0  0  0  0999 V2000
   15.0503   -0.5454   -1.5396 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4405   -1.2017   -2.7128 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4012   -0.5136   -3.4748 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0902   -0.1679   -2.9589 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8113    0.7405   -1.8616 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2236    0.4949   -0.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7105   -0.8032    0.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1895   -0.7728    0.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7253   -2.0354    0.7220 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0357   -2.0729    1.8317 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6152   -0.9474    2.6711 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0956   -0.9125    2.8138 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3694   -0.7566    1.5266 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8476   -0.6702    1.7942 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3984   -1.9105    2.4483 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9804   -2.1710    2.7321 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1736   -1.2992    3.5998 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8784    0.0287    3.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5352    1.0658    3.0923 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6232    0.1515    2.4211 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1359    1.3098    1.8402 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2188    1.0776    0.4154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3742    0.1338    0.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6574    0.6591    0.9493 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8956   -0.2938    2.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2407    1.9342    1.5657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7966    3.0538    1.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9018    3.2578    0.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4800    1.9797   -0.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7689    0.7328   -0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8578   -0.3327    0.2881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8333   -0.1722   -0.8550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8184    0.9171   -0.4126 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5898    0.3034    0.7311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9441    2.0532    0.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4787    3.2954   -0.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0582    2.7650   -1.8638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5666    1.3381   -1.5917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0183    1.3587   -1.7114 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.7951    2.1973   -0.7464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7876    0.1414   -2.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7397   -1.0484   -1.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6486   -2.1194   -1.8254 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0706   -1.7065   -1.9437 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6817   -1.3723   -0.5947 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8396   -2.9440   -2.4325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1170    1.8490    2.5403 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6857   -0.9825   -0.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9799    0.5530   -1.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1683   -0.7781   -1.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0559   -2.2284   -2.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2869   -1.4539   -3.4493 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2353   -1.1307   -4.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8629    0.4850   -3.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5504   -1.1862   -2.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4429    0.2066   -3.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6876    1.0308   -1.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2526    1.7787   -2.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1975    0.7665   -0.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5654    1.2738    0.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1203   -0.8960    1.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0672   -1.6789   -0.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7863    0.1266    0.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9025   -0.7430   -0.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9651   -2.9804    0.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7342   -3.0785    2.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9142    0.0464    2.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9806   -1.1349    3.7197 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7751   -1.8777    3.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8572   -0.0869    3.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6234    0.1781    0.9915 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5678   -1.5821    0.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3138   -0.3915    0.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7574    0.1997    2.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9017   -1.9322    3.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8312   -2.7925    1.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8364   -3.2744    3.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4591   -2.1777    1.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6534   -1.2010    4.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1867   -1.8473    3.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9558    2.0761    1.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3395    2.0136   -0.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6511    0.5507   -0.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0754   -0.8495    0.6404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5717    0.0303   -0.8164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6538   -1.0500    1.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9270   -0.7686    2.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2267    0.2599    3.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3929    3.9484    1.7971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6375    3.8840    0.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5560    3.9595   -0.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4741    2.1482   -1.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3763    0.2956   -0.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2476   -0.0725    1.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4429   -1.3494    0.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3085    0.1704   -1.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3919   -1.1143   -1.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0675    0.6540    1.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6074   -0.8029    0.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6284    0.6067    0.8229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0561    2.2234    1.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1305    3.8979    0.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6420    3.9938   -0.9244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9172    3.4352   -2.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3558    2.8164   -2.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1941    0.7897   -2.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1540    1.9766   -2.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2225    2.7503   -0.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4566    2.9761   -1.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5600    1.5765   -0.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8839    0.4056   -2.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5432   -0.2424   -3.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7447   -1.5699   -1.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1378   -0.9306   -0.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2626   -2.3776   -2.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6098   -3.0489   -1.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2978   -0.9366   -2.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2799   -2.0243    0.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4819   -0.2877   -0.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7867   -1.4859   -0.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4465   -3.3190   -3.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9106   -2.7403   -2.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7613   -3.7753   -1.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3796    1.2058    3.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8237    2.8215    2.9741 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  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 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  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  1
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  1
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
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 41 42  1  0
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 44 45  1  0
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 47 21  1  0
 30 24  1  0
 38 33  1  0
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  1 48  1  0
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  2 51  1  0
  2 52  1  0
  3 53  1  0
  3 54  1  0
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 16 77  1  0
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 17 79  1  0
 17 80  1  0
 21 81  1  6
 22 82  1  0
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 27 89  1  0
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 34100  1  0
 35101  1  0
 36102  1  0
 36103  1  0
 37104  1  0
 37105  1  0
 38106  1  0
 39107  1  6
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 40110  1  0
 41111  1  0
 41112  1  0
 42113  1  0
 42114  1  0
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 45119  1  0
 45120  1  0
 46121  1  0
 46122  1  0
 46123  1  0
 47124  1  0
 47125  1  0
M  END

CE(18:1(9Z))
  Mrv1652303192023122D          

 47 50  0  0  1  0            999 V2000
   14.6499   -8.1358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0991   -5.6176    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.0991   -6.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3847   -6.8551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6702   -6.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8797   -5.3662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3847   -5.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9195   -6.8607    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.8797   -6.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6702   -5.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3612   -6.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3980   -7.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1360   -4.5821    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.0991   -4.7926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9128   -7.7201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1548   -6.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6570   -8.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9259   -6.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1411   -8.1736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3728   -6.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9433   -4.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3659   -7.7260    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.5851   -3.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1996   -3.6277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0069   -3.4576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2631   -2.6734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7122   -2.0594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0703   -2.5033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9370   -7.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9370   -6.9491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2229   -8.1336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5088   -7.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7947   -8.1336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0805   -7.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3664   -8.1336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6523   -7.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9382   -8.1336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2240   -7.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3990   -7.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6849   -8.1336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9708   -7.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2567   -8.1336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5425   -7.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8284   -8.1336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1143   -7.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4002   -8.1336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6861   -7.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  1  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  7 10  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 18  1  1  0  0  0
  9 11  1  0  0  0  0
 12 17  1  0  0  0  0
 13 21  1  0  0  0  0
 13 23  1  6  0  0  0
 15 17  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 22  1  0  0  0  0
 21 24  1  0  0  0  0
 22  1  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0000918

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H]1CC[C@]2(C)C3CC[C@]4(C)C(CCC4C3CC=C2C1)[C@H](C)CCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C45H78O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h14-15,26,35-36,38-42H,7-13,16-25,27-34H2,1-6H3/b15-14-/t36-,38+,39?,40?,41?,42?,44+,45-/m1/s1

> <INCHI_KEY>
RJECHNNFRHZQKU-DVPYOPPASA-N

> <FORMULA>
C45H78O2

> <MOLECULAR_WEIGHT>
651.117

> <EXACT_MASS>
650.600181752

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
125

> <JCHEM_AVERAGE_POLARIZABILITY>
87.32184804112474

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,5S,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl (9Z)-octadec-9-enoate

> <ALOGPS_LOGP>
10.68

> <JCHEM_LOGP>
14.561158606333336

> <ALOGPS_LOGS>
-8.01

> <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>
204.52649999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.33e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,5S,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl (9Z)-octadec-9-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0000918
     RDKit          3D
CE(18:1(9Z))
125128  0  0  0  0  0  0  0  0999 V2000
   15.0503   -0.5454   -1.5396 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4405   -1.2017   -2.7128 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4012   -0.5136   -3.4748 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0902   -0.1679   -2.9589 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8113    0.7405   -1.8616 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2236    0.4949   -0.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7105   -0.8032    0.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1895   -0.7728    0.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7253   -2.0354    0.7220 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0357   -2.0729    1.8317 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6152   -0.9474    2.6711 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0956   -0.9125    2.8138 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3694   -0.7566    1.5266 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8476   -0.6702    1.7942 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3984   -1.9105    2.4483 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9804   -2.1710    2.7321 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1736   -1.2992    3.5998 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8784    0.0287    3.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5352    1.0658    3.0923 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6232    0.1515    2.4211 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1359    1.3098    1.8402 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2188    1.0776    0.4154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3742    0.1338    0.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6574    0.6591    0.9493 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8956   -0.2938    2.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2407    1.9342    1.5657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7966    3.0538    1.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9018    3.2578    0.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4800    1.9797   -0.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7689    0.7328   -0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8578   -0.3327    0.2881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8333   -0.1722   -0.8550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8184    0.9171   -0.4126 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5898    0.3034    0.7311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9441    2.0532    0.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4787    3.2954   -0.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0582    2.7650   -1.8638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5666    1.3381   -1.5917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0183    1.3587   -1.7114 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.7951    2.1973   -0.7464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7876    0.1414   -2.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7397   -1.0484   -1.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6486   -2.1194   -1.8254 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0706   -1.7065   -1.9437 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6817   -1.3723   -0.5947 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8396   -2.9440   -2.4325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1170    1.8490    2.5403 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6857   -0.9825   -0.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9799    0.5530   -1.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1683   -0.7781   -1.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0559   -2.2284   -2.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2869   -1.4539   -3.4493 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2353   -1.1307   -4.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8629    0.4850   -3.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5504   -1.1862   -2.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4429    0.2066   -3.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6876    1.0308   -1.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2526    1.7787   -2.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1975    0.7665   -0.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5654    1.2738    0.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1203   -0.8960    1.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0672   -1.6789   -0.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7863    0.1266    0.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9025   -0.7430   -0.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9651   -2.9804    0.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7342   -3.0785    2.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9142    0.0464    2.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9806   -1.1349    3.7197 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7751   -1.8777    3.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8572   -0.0869    3.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6234    0.1781    0.9915 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5678   -1.5821    0.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3138   -0.3915    0.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7574    0.1997    2.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9017   -1.9322    3.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8312   -2.7925    1.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8364   -3.2744    3.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4591   -2.1777    1.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1867   -1.8473    3.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9558    2.0761    1.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6511    0.5507   -0.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0754   -0.8495    0.6404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5717    0.0303   -0.8164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6538   -1.0500    1.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9270   -0.7686    2.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2267    0.2599    3.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3929    3.9484    1.7971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6375    3.8840    0.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5560    3.9595   -0.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4741    2.1482   -1.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3763    0.2956   -0.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2476   -0.0725    1.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4429   -1.3494    0.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3085    0.1704   -1.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.6074   -0.8029    0.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6284    0.6067    0.8229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0561    2.2234    1.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1305    3.8979    0.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.1540    1.9766   -2.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2225    2.7503   -0.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4566    2.9761   -1.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5600    1.5765   -0.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8839    0.4056   -2.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5432   -0.2424   -3.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7447   -1.5699   -1.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1378   -0.9306   -0.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2626   -2.3776   -2.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6098   -3.0489   -1.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2978   -0.9366   -2.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2799   -2.0243    0.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4819   -0.2877   -0.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7867   -1.4859   -0.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4465   -3.3190   -3.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9106   -2.7403   -2.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7613   -3.7753   -1.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3796    1.2058    3.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8237    2.8215    2.9741 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 19-MAR-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: CE(18:1(9Z))                                      
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-MAR-20         0                                  
HETATM    1  O   UNK     0      27.346 -15.187   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      35.652 -10.486   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      35.652 -12.026   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      34.318 -12.796   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      32.984 -12.026   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      37.109 -10.017   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      34.318  -9.716   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      31.583 -12.807   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      37.109 -12.495   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      32.984 -10.486   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      38.008 -11.256   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      34.343 -14.400   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      37.587  -8.553   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      35.652  -8.946   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      31.571 -14.411   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      30.156 -11.938   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      32.960 -15.213   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      31.595 -11.267   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      30.130 -15.257   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      28.696 -12.751   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      39.094  -8.236   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      28.683 -14.422   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      36.559  -7.407   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      39.573  -6.772   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      41.080  -6.454   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      41.558  -4.990   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      40.529  -3.844   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      43.065  -4.673   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      26.016 -14.412   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      26.016 -12.972   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      24.683 -15.183   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      23.350 -14.412   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      22.017 -15.183   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      20.684 -14.412   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      19.351 -15.183   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      18.018 -14.412   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      16.685 -15.183   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      15.351 -14.412   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      13.811 -14.412   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      12.478 -15.183   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      11.145 -14.412   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       9.813 -15.183   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.479 -14.412   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       7.146 -15.183   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       5.813 -14.412   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       4.480 -15.183   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       3.147 -14.412   0.000  0.00  0.00           C+0
CONECT    1   29   22                                                       
CONECT    2    3    6    7   14                                             
CONECT    3    2    4    9                                                  
CONECT    4    3    5   12                                                  
CONECT    5    4    8   10                                                  
CONECT    6    2   11   13                                                  
CONECT    7    2   10                                                       
CONECT    8    5   15   16   18                                             
CONECT    9    3   11                                                       
CONECT   10    5    7                                                       
CONECT   11    6    9                                                       
CONECT   12    4   17                                                       
CONECT   13    6   21   23                                                  
CONECT   14    2                                                            
CONECT   15    8   17   19                                                  
CONECT   16    8   20                                                       
CONECT   17   12   15                                                       
CONECT   18    8                                                            
CONECT   19   15   22                                                       
CONECT   20   16   22                                                       
CONECT   21   13   24                                                       
CONECT   22   19   20    1                                                  
CONECT   23   13                                                            
CONECT   24   21   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29    1   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  100    0
END

COMPND    HMDB0000918
HETATM    1  C1  UNL     1      15.050  -0.545  -1.540  1.00  0.00           C  
HETATM    2  C2  UNL     1      14.441  -1.202  -2.713  1.00  0.00           C  
HETATM    3  C3  UNL     1      13.401  -0.514  -3.475  1.00  0.00           C  
HETATM    4  C4  UNL     1      12.090  -0.168  -2.959  1.00  0.00           C  
HETATM    5  C5  UNL     1      11.811   0.741  -1.862  1.00  0.00           C  
HETATM    6  C6  UNL     1      12.224   0.495  -0.475  1.00  0.00           C  
HETATM    7  C7  UNL     1      11.710  -0.803   0.118  1.00  0.00           C  
HETATM    8  C8  UNL     1      10.189  -0.773   0.148  1.00  0.00           C  
HETATM    9  C9  UNL     1       9.725  -2.035   0.722  1.00  0.00           C  
HETATM   10  C10 UNL     1       9.036  -2.073   1.832  1.00  0.00           C  
HETATM   11  C11 UNL     1       8.615  -0.947   2.671  1.00  0.00           C  
HETATM   12  C12 UNL     1       7.096  -0.912   2.814  1.00  0.00           C  
HETATM   13  C13 UNL     1       6.369  -0.757   1.527  1.00  0.00           C  
HETATM   14  C14 UNL     1       4.848  -0.670   1.794  1.00  0.00           C  
HETATM   15  C15 UNL     1       4.398  -1.911   2.448  1.00  0.00           C  
HETATM   16  C16 UNL     1       2.980  -2.171   2.732  1.00  0.00           C  
HETATM   17  C17 UNL     1       2.174  -1.299   3.600  1.00  0.00           C  
HETATM   18  C18 UNL     1       1.878   0.029   3.069  1.00  0.00           C  
HETATM   19  O1  UNL     1       2.535   1.066   3.092  1.00  0.00           O  
HETATM   20  O2  UNL     1       0.623   0.151   2.421  1.00  0.00           O  
HETATM   21  C19 UNL     1       0.136   1.310   1.840  1.00  0.00           C  
HETATM   22  C20 UNL     1      -0.219   1.078   0.415  1.00  0.00           C  
HETATM   23  C21 UNL     1      -1.374   0.134   0.283  1.00  0.00           C  
HETATM   24  C22 UNL     1      -2.657   0.659   0.949  1.00  0.00           C  
HETATM   25  C23 UNL     1      -2.896  -0.294   2.118  1.00  0.00           C  
HETATM   26  C24 UNL     1      -2.241   1.934   1.566  1.00  0.00           C  
HETATM   27  C25 UNL     1      -2.797   3.054   1.258  1.00  0.00           C  
HETATM   28  C26 UNL     1      -3.902   3.258   0.274  1.00  0.00           C  
HETATM   29  C27 UNL     1      -4.480   1.980  -0.267  1.00  0.00           C  
HETATM   30  C28 UNL     1      -3.769   0.733  -0.006  1.00  0.00           C  
HETATM   31  C29 UNL     1      -4.858  -0.333   0.288  1.00  0.00           C  
HETATM   32  C30 UNL     1      -5.833  -0.172  -0.855  1.00  0.00           C  
HETATM   33  C31 UNL     1      -6.818   0.917  -0.413  1.00  0.00           C  
HETATM   34  C32 UNL     1      -7.590   0.303   0.731  1.00  0.00           C  
HETATM   35  C33 UNL     1      -5.944   2.053   0.066  1.00  0.00           C  
HETATM   36  C34 UNL     1      -6.479   3.295  -0.613  1.00  0.00           C  
HETATM   37  C35 UNL     1      -7.058   2.765  -1.864  1.00  0.00           C  
HETATM   38  C36 UNL     1      -7.567   1.338  -1.592  1.00  0.00           C  
HETATM   39  C37 UNL     1      -9.018   1.359  -1.711  1.00  0.00           C  
HETATM   40  C38 UNL     1      -9.795   2.197  -0.746  1.00  0.00           C  
HETATM   41  C39 UNL     1      -9.788   0.141  -2.056  1.00  0.00           C  
HETATM   42  C40 UNL     1      -9.740  -1.048  -1.202  1.00  0.00           C  
HETATM   43  C41 UNL     1     -10.649  -2.119  -1.825  1.00  0.00           C  
HETATM   44  C42 UNL     1     -12.071  -1.706  -1.944  1.00  0.00           C  
HETATM   45  C43 UNL     1     -12.682  -1.372  -0.595  1.00  0.00           C  
HETATM   46  C44 UNL     1     -12.840  -2.944  -2.433  1.00  0.00           C  
HETATM   47  C45 UNL     1      -1.117   1.849   2.540  1.00  0.00           C  
HETATM   48  H1  UNL     1      14.686  -0.982  -0.568  1.00  0.00           H  
HETATM   49  H2  UNL     1      14.980   0.553  -1.588  1.00  0.00           H  
HETATM   50  H3  UNL     1      16.168  -0.778  -1.495  1.00  0.00           H  
HETATM   51  H4  UNL     1      14.056  -2.228  -2.346  1.00  0.00           H  
HETATM   52  H5  UNL     1      15.287  -1.454  -3.449  1.00  0.00           H  
HETATM   53  H6  UNL     1      13.235  -1.131  -4.455  1.00  0.00           H  
HETATM   54  H7  UNL     1      13.863   0.485  -3.886  1.00  0.00           H  
HETATM   55  H8  UNL     1      11.550  -1.186  -2.773  1.00  0.00           H  
HETATM   56  H9  UNL     1      11.443   0.207  -3.865  1.00  0.00           H  
HETATM   57  H10 UNL     1      10.688   1.031  -1.878  1.00  0.00           H  
HETATM   58  H11 UNL     1      12.253   1.779  -2.128  1.00  0.00           H  
HETATM   59  H12 UNL     1      13.197   0.767  -0.145  1.00  0.00           H  
HETATM   60  H13 UNL     1      11.565   1.274   0.142  1.00  0.00           H  
HETATM   61  H14 UNL     1      12.120  -0.896   1.139  1.00  0.00           H  
HETATM   62  H15 UNL     1      12.067  -1.679  -0.453  1.00  0.00           H  
HETATM   63  H16 UNL     1       9.786   0.127   0.589  1.00  0.00           H  
HETATM   64  H17 UNL     1       9.902  -0.743  -0.951  1.00  0.00           H  
HETATM   65  H18 UNL     1       9.965  -2.980   0.200  1.00  0.00           H  
HETATM   66  H19 UNL     1       8.734  -3.078   2.176  1.00  0.00           H  
HETATM   67  H20 UNL     1       8.914   0.046   2.349  1.00  0.00           H  
HETATM   68  H21 UNL     1       8.981  -1.135   3.720  1.00  0.00           H  
HETATM   69  H22 UNL     1       6.775  -1.878   3.314  1.00  0.00           H  
HETATM   70  H23 UNL     1       6.857  -0.087   3.494  1.00  0.00           H  
HETATM   71  H24 UNL     1       6.623   0.178   0.992  1.00  0.00           H  
HETATM   72  H25 UNL     1       6.568  -1.582   0.821  1.00  0.00           H  
HETATM   73  H26 UNL     1       4.314  -0.391   0.898  1.00  0.00           H  
HETATM   74  H27 UNL     1       4.757   0.200   2.531  1.00  0.00           H  
HETATM   75  H28 UNL     1       4.902  -1.932   3.483  1.00  0.00           H  
HETATM   76  H29 UNL     1       4.831  -2.793   1.881  1.00  0.00           H  
HETATM   77  H30 UNL     1       2.836  -3.274   3.027  1.00  0.00           H  
HETATM   78  H31 UNL     1       2.459  -2.178   1.701  1.00  0.00           H  
HETATM   79  H32 UNL     1       2.653  -1.201   4.638  1.00  0.00           H  
HETATM   80  H33 UNL     1       1.187  -1.847   3.771  1.00  0.00           H  
HETATM   81  H34 UNL     1       0.956   2.076   1.915  1.00  0.00           H  
HETATM   82  H35 UNL     1      -0.339   2.014  -0.168  1.00  0.00           H  
HETATM   83  H36 UNL     1       0.651   0.551  -0.055  1.00  0.00           H  
HETATM   84  H37 UNL     1      -1.075  -0.850   0.640  1.00  0.00           H  
HETATM   85  H38 UNL     1      -1.572   0.030  -0.816  1.00  0.00           H  
HETATM   86  H39 UNL     1      -3.654  -1.050   1.951  1.00  0.00           H  
HETATM   87  H40 UNL     1      -1.927  -0.769   2.453  1.00  0.00           H  
HETATM   88  H41 UNL     1      -3.227   0.260   3.045  1.00  0.00           H  
HETATM   89  H42 UNL     1      -2.393   3.948   1.797  1.00  0.00           H  
HETATM   90  H43 UNL     1      -4.638   3.884   0.839  1.00  0.00           H  
HETATM   91  H44 UNL     1      -3.556   3.959  -0.547  1.00  0.00           H  
HETATM   92  H45 UNL     1      -4.474   2.148  -1.401  1.00  0.00           H  
HETATM   93  H46 UNL     1      -3.376   0.296  -0.986  1.00  0.00           H  
HETATM   94  H47 UNL     1      -5.248  -0.072   1.256  1.00  0.00           H  
HETATM   95  H48 UNL     1      -4.443  -1.349   0.154  1.00  0.00           H  
HETATM   96  H49 UNL     1      -5.308   0.170  -1.781  1.00  0.00           H  
HETATM   97  H50 UNL     1      -6.392  -1.114  -1.073  1.00  0.00           H  
HETATM   98  H51 UNL     1      -7.067   0.654   1.673  1.00  0.00           H  
HETATM   99  H52 UNL     1      -7.607  -0.803   0.741  1.00  0.00           H  
HETATM  100  H53 UNL     1      -8.628   0.607   0.823  1.00  0.00           H  
HETATM  101  H54 UNL     1      -6.056   2.223   1.153  1.00  0.00           H  
HETATM  102  H55 UNL     1      -7.131   3.898   0.009  1.00  0.00           H  
HETATM  103  H56 UNL     1      -5.642   3.994  -0.924  1.00  0.00           H  
HETATM  104  H57 UNL     1      -7.917   3.435  -2.159  1.00  0.00           H  
HETATM  105  H58 UNL     1      -6.356   2.816  -2.705  1.00  0.00           H  
HETATM  106  H59 UNL     1      -7.194   0.790  -2.528  1.00  0.00           H  
HETATM  107  H60 UNL     1      -9.154   1.977  -2.703  1.00  0.00           H  
HETATM  108  H61 UNL     1      -9.222   2.750  -0.006  1.00  0.00           H  
HETATM  109  H62 UNL     1     -10.457   2.976  -1.235  1.00  0.00           H  
HETATM  110  H63 UNL     1     -10.560   1.576  -0.189  1.00  0.00           H  
HETATM  111  H64 UNL     1     -10.884   0.406  -2.184  1.00  0.00           H  
HETATM  112  H65 UNL     1      -9.543  -0.242  -3.102  1.00  0.00           H  
HETATM  113  H66 UNL     1      -8.745  -1.570  -1.186  1.00  0.00           H  
HETATM  114  H67 UNL     1     -10.138  -0.931  -0.174  1.00  0.00           H  
HETATM  115  H68 UNL     1     -10.263  -2.378  -2.831  1.00  0.00           H  
HETATM  116  H69 UNL     1     -10.610  -3.049  -1.218  1.00  0.00           H  
HETATM  117  H70 UNL     1     -12.298  -0.937  -2.694  1.00  0.00           H  
HETATM  118  H71 UNL     1     -12.280  -2.024   0.180  1.00  0.00           H  
HETATM  119  H72 UNL     1     -12.482  -0.288  -0.384  1.00  0.00           H  
HETATM  120  H73 UNL     1     -13.787  -1.486  -0.582  1.00  0.00           H  
HETATM  121  H74 UNL     1     -12.447  -3.319  -3.384  1.00  0.00           H  
HETATM  122  H75 UNL     1     -13.911  -2.740  -2.549  1.00  0.00           H  
HETATM  123  H76 UNL     1     -12.761  -3.775  -1.690  1.00  0.00           H  
HETATM  124  H77 UNL     1      -1.380   1.206   3.413  1.00  0.00           H  
HETATM  125  H78 UNL     1      -0.824   2.822   2.974  1.00  0.00           H  
CONECT    1    2   48   49   50
CONECT    2    3   51   52
CONECT    3    4   53   54
CONECT    4    5   55   56
CONECT    5    6   57   58
CONECT    6    7   59   60
CONECT    7    8   61   62
CONECT    8    9   63   64
CONECT    9   10   10   65
CONECT   10   11   66
CONECT   11   12   67   68
CONECT   12   13   69   70
CONECT   13   14   71   72
CONECT   14   15   73   74
CONECT   15   16   75   76
CONECT   16   17   77   78
CONECT   17   18   79   80
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22   47   81
CONECT   22   23   82   83
CONECT   23   24   84   85
CONECT   24   25   26   30
CONECT   25   86   87   88
CONECT   26   27   27   47
CONECT   27   28   89
CONECT   28   29   90   91
CONECT   29   30   35   92
CONECT   30   31   93
CONECT   31   32   94   95
CONECT   32   33   96   97
CONECT   33   34   35   38
CONECT   34   98   99  100
CONECT   35   36  101
CONECT   36   37  102  103
CONECT   37   38  104  105
CONECT   38   39  106
CONECT   39   40   41  107
CONECT   40  108  109  110
CONECT   41   42  111  112
CONECT   42   43  113  114
CONECT   43   44  115  116
CONECT   44   45   46  117
CONECT   45  118  119  120
CONECT   46  121  122  123
CONECT   47  124  125
END

HMDB0000918
     RDKit          3D
CE(18:1(9Z))
125128  0  0  0  0  0  0  0  0999 V2000
   15.0503   -0.5454   -1.5396 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4405   -1.2017   -2.7128 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4012   -0.5136   -3.4748 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0902   -0.1679   -2.9589 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8113    0.7405   -1.8616 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2236    0.4949   -0.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7105   -0.8032    0.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1895   -0.7728    0.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7253   -2.0354    0.7220 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0357   -2.0729    1.8317 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6152   -0.9474    2.6711 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0956   -0.9125    2.8138 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3694   -0.7566    1.5266 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8476   -0.6702    1.7942 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3984   -1.9105    2.4483 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9804   -2.1710    2.7321 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1736   -1.2992    3.5998 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8784    0.0287    3.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5352    1.0658    3.0923 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6232    0.1515    2.4211 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1359    1.3098    1.8402 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2188    1.0776    0.4154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3742    0.1338    0.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6574    0.6591    0.9493 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8956   -0.2938    2.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2407    1.9342    1.5657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7966    3.0538    1.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9018    3.2578    0.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4800    1.9797   -0.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7689    0.7328   -0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8578   -0.3327    0.2881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8333   -0.1722   -0.8550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8184    0.9171   -0.4126 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5898    0.3034    0.7311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9441    2.0532    0.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4787    3.2954   -0.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0582    2.7650   -1.8638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5666    1.3381   -1.5917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0183    1.3587   -1.7114 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.7951    2.1973   -0.7464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7876    0.1414   -2.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7397   -1.0484   -1.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6486   -2.1194   -1.8254 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0706   -1.7065   -1.9437 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6817   -1.3723   -0.5947 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8396   -2.9440   -2.4325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1170    1.8490    2.5403 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6857   -0.9825   -0.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9799    0.5530   -1.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1683   -0.7781   -1.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0559   -2.2284   -2.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2869   -1.4539   -3.4493 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2353   -1.1307   -4.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8629    0.4850   -3.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5504   -1.1862   -2.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4429    0.2066   -3.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6876    1.0308   -1.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2526    1.7787   -2.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1975    0.7665   -0.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5654    1.2738    0.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1203   -0.8960    1.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0672   -1.6789   -0.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7863    0.1266    0.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9025   -0.7430   -0.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9651   -2.9804    0.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7342   -3.0785    2.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9142    0.0464    2.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9806   -1.1349    3.7197 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7751   -1.8777    3.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8572   -0.0869    3.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6234    0.1781    0.9915 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5678   -1.5821    0.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3138   -0.3915    0.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7574    0.1997    2.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9017   -1.9322    3.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8312   -2.7925    1.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8364   -3.2744    3.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4591   -2.1777    1.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6534   -1.2010    4.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1867   -1.8473    3.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9558    2.0761    1.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3395    2.0136   -0.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6511    0.5507   -0.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0754   -0.8495    0.6404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5717    0.0303   -0.8164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6538   -1.0500    1.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9270   -0.7686    2.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2267    0.2599    3.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3929    3.9484    1.7971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6375    3.8840    0.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5560    3.9595   -0.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4741    2.1482   -1.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3763    0.2956   -0.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2476   -0.0725    1.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4429   -1.3494    0.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3085    0.1704   -1.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3919   -1.1143   -1.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0675    0.6540    1.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6074   -0.8029    0.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6284    0.6067    0.8229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0561    2.2234    1.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1305    3.8979    0.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6420    3.9938   -0.9244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9172    3.4352   -2.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3558    2.8164   -2.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1941    0.7897   -2.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1540    1.9766   -2.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2225    2.7503   -0.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4566    2.9761   -1.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5600    1.5765   -0.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8839    0.4056   -2.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5432   -0.2424   -3.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7447   -1.5699   -1.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1378   -0.9306   -0.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2626   -2.3776   -2.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6098   -3.0489   -1.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2978   -0.9366   -2.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2799   -2.0243    0.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4819   -0.2877   -0.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7867   -1.4859   -0.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4465   -3.3190   -3.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9106   -2.7403   -2.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7613   -3.7753   -1.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3796    1.2058    3.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8237    2.8215    2.9741 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  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 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
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 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  1
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
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 32 33  1  0
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 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 44 46  1  0
 26 47  1  0
 47 21  1  0
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 38 33  1  0
 35 29  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  2 51  1  0
  2 52  1  0
  3 53  1  0
  3 54  1  0
  4 55  1  0
  4 56  1  0
  5 57  1  0
  5 58  1  0
  6 59  1  0
  6 60  1  0
  7 61  1  0
  7 62  1  0
  8 63  1  0
  8 64  1  0
  9 65  1  0
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 21 81  1  6
 22 82  1  0
 22 83  1  0
 23 84  1  0
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 25 87  1  0
 25 88  1  0
 27 89  1  0
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 29 92  1  0
 30 93  1  0
 31 94  1  0
 31 95  1  0
 32 96  1  0
 32 97  1  0
 34 98  1  0
 34 99  1  0
 34100  1  0
 35101  1  0
 36102  1  0
 36103  1  0
 37104  1  0
 37105  1  0
 38106  1  0
 39107  1  6
 40108  1  0
 40109  1  0
 40110  1  0
 41111  1  0
 41112  1  0
 42113  1  0
 42114  1  0
 43115  1  0
 43116  1  0
 44117  1  0
 45118  1  0
 45119  1  0
 45120  1  0
 46121  1  0
 46122  1  0
 46123  1  0
 47124  1  0
 47125  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-Oleoyl-cholesterol	HMDB
18:1(9Z) Cholesterol ester	HMDB
3beta-Hydroxy-5-cholestene 3-oleate	HMDB
5-Cholesten-3b-ol 3-oleate	HMDB
CE(18:1)	HMDB
CE(18:1/0:0)	HMDB
CE(18:1n9/0:0)	HMDB
CE(18:1W9/0:0)	HMDB
Cholest-5-en-3-beta-yl oleate	HMDB
Cholest-5-en-3-ol (3b)-(Z)-9-octadecenoate	HMDB
Cholest-5-en-3-ol (3b)-(Z)-9-octadecenoic acid	HMDB
Cholest-5-en-3b-yl	HMDB
Cholesterol 1-(9Z-octadecenoate	HMDB
Cholesterol 1-(9Z-octadecenoate)	HMDB
Cholesterol 1-(9Z-octadecenoic acid	HMDB
Cholesterol 1-(9Z-octadecenoic acid)	HMDB
Cholesterol 3beta-oleate	HMDB
Cholesterol ester(18:1)	HMDB
Cholesterol ester(18:1/0:0)	HMDB
Cholesterol ester(18:1n9/0:0)	HMDB
Cholesterol ester(18:1W9/0:0)	HMDB
Cholesteroyl-oleate	HMDB
Cholesteryl 1-oleoate	HMDB
Cholesteryl 1-oleoic acid	HMDB
Cholesteryl cis-9-octadecenoate	HMDB
Cholesteryl cis-9-octadecenoic acid	HMDB
Cholesteryl oleate	HMDB
Cholesteryl oleate-9,10-3H	HMDB
Cholesteryl oleate-9,10-t2	HMDB
Cholesteryl oleic ester	HMDB
Cholesteryl [9,10-3H]oleate	HMDB
Cholesteryl-beta-D-glucoside	HMDB
Cholesteryl-beta-delta-glucoside	HMDB
Oleic acid cholesteryl ester	HMDB
Oleoylcholesterol	HMDB
Cholesteryl 1-(9Z-octadecenoate)	HMDB
Cholesterol 1-oleoic acid	HMDB
Cholesteryl 1-(9Z-octadecenoic acid)	HMDB
Cholesterol 1-oleoate	HMDB
1-(9Z-Octadecenoyl)-cholesterol	HMDB
CE(18:1(9Z))	Lipid Annotator

Chemical Formula

C₄₅H₇₈O₂

Average Molecular Weight

651.117

Monoisotopic Molecular Weight

650.600181752

IUPAC Name

(2R,5S,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl (9Z)-octadec-9-enoate

Traditional Name

(2R,5S,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl (9Z)-octadec-9-enoate

CAS Registry Number

303-43-5

SMILES

CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H]1CC[C@]2(C)C3CC[C@]4(C)C(CCC4C3CC=C2C1)[C@H](C)CCCC(C)C

InChI Identifier

InChI=1S/C45H78O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h14-15,26,35-36,38-42H,7-13,16-25,27-34H2,1-6H3/b15-14-/t36-,38+,39?,40?,41?,42?,44+,45-/m1/s1

InChI Key

RJECHNNFRHZQKU-DVPYOPPASA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cholesteryl esters. Cholesteryl esters are compounds containing an esterified cholestane moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid esters

Direct Parent

Cholesteryl esters

Alternative Parents

Substituents

Cholesteryl ester
Cholesterol
Cholestane-skeleton
Delta-5-steroid
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Adipose tissue (HMDB: HMDB0000918)

Epithelium

Epidermis (HMDB: HMDB0000918)

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 18953024)

Organ substructure

Adrenal cortex (HMDB: HMDB0000918)

Organ

Gland

Adrenal Gland (HMDB: HMDB0000918)

Cell

Fibroblasts (HMDB: HMDB0000918)
Neuron (HMDB: HMDB0000918)

Hematocyte

Platelet (HMDB: HMDB0000918)

Excreta

Biofluid or Excreta

Feces (PMID: 23210743)

Cellular substructure

Membrane (HMDB: HMDB0000918)
Extracellular (HMDB: HMDB0000918)

Source

Exogenous

Exogenous (HMDB: HMDB0000918)

Food

Animal origin

Poultry

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Milk and milk product

Unfermented milk

Milk (Cow) (FooDB: FOOD00618)

Endogenous

Endogenous (HMDB: HMDB0000918)

Process

Not Available

Role

Industrial application

Pharmaceutical industry

Biomarker

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	94 °C	Not Available
Boiling Point	675.44 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	3 mg/mL	Not Available
LogP	18.284 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	6.3e-06 g/L	ALOGPS
logP	10.68	ALOGPS
logP	14.56	ChemAxon
logS	-8	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	22	ChemAxon
Refractivity	204.53 m³·mol⁻¹	ChemAxon
Polarizability	87.32 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
AllCCS	[M+H]+	261.053	32859911
AllCCS	[M-H]-	214.73	32859911
DeepCCS	[M+H]+	267.503	30932474
DeepCCS	[M-H]-	265.679	30932474
DeepCCS	[M-2H]-	298.92	30932474
DeepCCS	[M+Na]+	273.109	30932474
AllCCS	[M+H]+	261.1	32859911
AllCCS	[M+H-H2O]+	260.8	32859911
AllCCS	[M+NH4]+	261.3	32859911
AllCCS	[M+Na]+	261.4	32859911
AllCCS	[M-H]-	214.7	32859911
AllCCS	[M+Na-2H]-	221.1	32859911
AllCCS	[M+HCOO]-	228.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
CE(18:1(9Z))	CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H]1CC[C@]2(C)C3CC[C@]4(C)C(CCC4C3CC=C2C1)[C@H](C)CCCC(C)C	4221.6	Standard polar	33892256
CE(18:1(9Z))	CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H]1CC[C@]2(C)C3CC[C@]4(C)C(CCC4C3CC=C2C1)[C@H](C)CCCC(C)C	4947.4	Standard non polar	33892256
CE(18:1(9Z))	CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H]1CC[C@]2(C)C3CC[C@]4(C)C(CCC4C3CC=C2C1)[C@H](C)CCCC(C)C	4658.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - CE(18:1) GC-MS (Non-derivatized) - 70eV, Positive	splash10-00ku-5359047000-b0786012be7d0cac7c83	2017-09-14	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 - CE(18:1) 10V, Negative-QTOF	splash10-0002-0024009000-dccc63058b1b8d7cddc9	2017-09-20	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(18:1) 20V, Negative-QTOF	splash10-000i-0049003000-755458c70f1eed13712d	2017-09-20	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(18:1) 40V, Negative-QTOF	splash10-00ku-2029000000-170f3ca0c9bd97272276	2017-09-20	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(18:1) 10V, Positive-QTOF	splash10-0uxr-1165029000-1ce7930cf3150163fd8d	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(18:1) 20V, Positive-QTOF	splash10-01bi-5379031000-e18668a49f8d8d48ee71	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(18:1) 40V, Positive-QTOF	splash10-0629-6369130000-9782f8bcc5e881bea861	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(18:1) 10V, Positive-QTOF	splash10-0gc0-4039026000-807a77313ffb119421bd	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(18:1) 20V, Positive-QTOF	splash10-0a4l-9110000000-d78ed0ea6e721a187f92	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(18:1) 40V, Positive-QTOF	splash10-052f-9100000000-4804d89b0b9e262fabb9	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(18:1) 10V, Negative-QTOF	splash10-0002-0020009000-d95a9dce4154675002c9	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(18:1) 20V, Negative-QTOF	splash10-0002-0013009000-ecd587e023698b4f55cd	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(18:1) 40V, Negative-QTOF	splash10-0btj-8767697000-e635b5469ba14e38a163	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane (predicted from logP)

Biospecimen Locations

Blood
Feces

Tissue Locations

Adipose Tissue
Adrenal Cortex
Adrenal Gland
Epidermis
Fibroblasts
Intestine
Liver
Neuron
Platelet
Spleen
Testis

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected and Quantified	704.47 +/- 129.59 uM	Adult (>18 years old)	Both	Normal	18953024 21359215	details
Blood	Detected and Quantified	533 +/- 13 uM	Adult (>18 years old)	Both	Normal	20671299	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Newborn (0-30 days old)	Not Specified	Premature neonates	23210743	details

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

FDB022317

KNApSAcK ID

Not Available

Chemspider ID

26263151

KEGG Compound ID

C14641

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

5872

PubChem Compound

50938266

PDB ID

Not Available

ChEBI ID

46898

Food Biomarker Ontology

Not Available

VMH ID

HC02023

MarkerDB ID

Not Available

Good Scents ID

rw1229371

References

Synthesis Reference

Sripada P K Synthesis of single- and double-13C-labeled cholesterol oleate. Chemistry and physics of lipids (1988), 48(1-2), 147-51.

Material Safety Data Sheet (MSDS)

Download (PDF)

General References

Tall A, Granot E, Brocia R, Tabas I, Hesler C, Williams K, Denke M: Accelerated transfer of cholesteryl esters in dyslipidemic plasma. Role of cholesteryl ester transfer protein. J Clin Invest. 1987 Apr;79(4):1217-25. [PubMed:3558822 ]
Busch SJ, Stuart WD, Hug B, Mao SJ, Harmony JA: Plasma cholesteryl ester-triglyceride transfer protein. The catalytic domain is a low molecular weight proteolipid. J Biol Chem. 1987 Dec 25;262(36):17563-71. [PubMed:3693366 ]
Adam O, Wolfram G, Zollner N: Influence of dietary linoleic acid intake with different fat intakes on arachidonic acid concentrations in plasma and platelet lipids and eicosanoid biosynthesis in female volunteers. Ann Nutr Metab. 2003;47(1):31-6. [PubMed:12624485 ]
Hui SP, Murai T, Yoshimura T, Chiba H, Nagasaka H, Kurosawa T: Improved HPLC assay for lipid peroxides in human plasma using the internal standard of hydroperoxide. Lipids. 2005 May;40(5):515-22. [PubMed:16094862 ]
Benoist F, Lau P, McDonnell M, Doelle H, Milne R, McPherson R: Cholesteryl ester transfer protein mediates selective uptake of high density lipoprotein cholesteryl esters by human adipose tissue. J Biol Chem. 1997 Sep 19;272(38):23572-7. [PubMed:9295295 ]
Sklar LA, Craig IF, Pownall HJ: Induced circular dichroism of incorporated fluorescent cholesteryl esters and polar lipids as a probe of human serum low density lipoprotein structure and melting. J Biol Chem. 1981 May 10;256(9):4286-92. [PubMed:7217083 ]
Seo T, Qi K, Chang C, Liu Y, Worgall TS, Ramakrishnan R, Deckelbaum RJ: Saturated fat-rich diet enhances selective uptake of LDL cholesteryl esters in the arterial wall. J Clin Invest. 2005 Aug;115(8):2214-22. Epub 2005 Jul 21. [PubMed:16041409 ]
Ceryak S, Bouscarel B, Malavolti M, Robins SJ, Caslow KL, Fromm H: Effect of ursodeoxycholic acid on hepatic LDL binding and uptake in dietary hypercholesterolemic hamsters. Atherosclerosis. 2000 Nov;153(1):59-67. [PubMed:11058700 ]
Gwynne JT, Mahaffee DD: Rat adrenal uptake and metabolism of high density lipoprotein cholesteryl ester. J Biol Chem. 1989 May 15;264(14):8141-50. [PubMed:2542267 ]
Albers JJ, Marcovina SM, Christenson RH: Lecithin cholesterol acyltransferase in human cerebrospinal fluid: reduced level in patients with multiple sclerosis and evidence of direct synthesis in the brain. Int J Clin Lab Res. 1992;22(3):169-72. [PubMed:1387817 ]
Matsuda K: ACAT inhibitors as antiatherosclerotic agents: compounds and mechanisms. Med Res Rev. 1994 May;14(3):271-305. [PubMed:8007738 ]
Katan MB, Deslypere JP, van Birgelen AP, Penders M, Zegwaard M: Kinetics of the incorporation of dietary fatty acids into serum cholesteryl esters, erythrocyte membranes, and adipose tissue: an 18-month controlled study. J Lipid Res. 1997 Oct;38(10):2012-22. [PubMed:9374124 ]
Kuipers F, Nagelkerke JF, Bakkeren H, Havinga R, Van Berkel TJ, Vonk RJ: Processing of cholesteryl ester from low-density lipoproteins in the rat. Hepatic metabolism and biliary secretion after uptake by different hepatic cell types. Biochem J. 1989 Feb 1;257(3):699-704. [PubMed:2930479 ]
Oliveira HC, Nilausen K, Meinertz H, Quintao EC: Cholesteryl esters in lymph chylomicrons: contribution from high density lipoprotein transferred from plasma into intestinal lymph. J Lipid Res. 1993 Oct;34(10):1729-36. [PubMed:8245723 ]
Tosi MR, Tugnoli V: Cholesteryl esters in malignancy. Clin Chim Acta. 2005 Sep;359(1-2):27-45. [PubMed:15939411 ]

Enzymes

Enzyme Details

1. Phosphatidylcholine-sterol acyltransferase

General function:: Involved in phosphatidylcholine-sterol O-acyltransferase activity
Specific function:: Central enzyme in the extracellular metabolism of plasma lipoproteins. Synthesized mainly in the liver and secreted into plasma where it converts cholesterol and phosphatidylcholines (lecithins) to cholesteryl esters and lysophosphatidylcholines on the surface of high and low density lipoproteins (HDLs and LDLs). The cholesterol ester is then transported back to the liver. Has a preference for plasma 16:0-18:2 or 18:O-18:2 phosphatidylcholines. Also produced in the brain by primary astrocytes, and esterifies free cholesterol on nascent APOE-containing lipoproteins secreted from glia and influences cerebral spinal fluid (CSF) APOE- and APOA1 levels. Together with APOE and the cholesterol transporter ABCA1, plays a key role in the maturation of glial-derived, nascent lipoproteins. Required for remodeling high-density lipoprotein particles into their spherical forms.
Gene Name:: LCAT
Uniprot ID:: P04180
Molecular weight:: 49577.545

Enzyme Details

2. Lysosomal acid lipase/cholesteryl ester hydrolase

General function:: Involved in lipid metabolic process
Specific function:: Crucial for the intracellular hydrolysis of cholesteryl esters and triglycerides that have been internalized via receptor-mediated endocytosis of lipoprotein particles. Important in mediating the effect of LDL (low density lipoprotein) uptake on suppression of hydroxymethylglutaryl-CoA reductase and activation of endogenous cellular cholesteryl ester formation.
Gene Name:: LIPA
Uniprot ID:: P38571
Molecular weight:: 45418.71

Enzyme Details

3. Bile salt-activated lipase

General function:: Lipid transport and metabolism
Specific function:: Catalyzes fat and vitamin absorption. Acts in concert with pancreatic lipase and colipase for the complete digestion of dietary triglycerides.
Gene Name:: CEL
Uniprot ID:: P19835
Molecular weight:: 79666.385

Enzyme Details

4. Liver carboxylesterase 1

General function:: Lipid transport and metabolism
Specific function:: Involved in the detoxification of xenobiotics and in the activation of ester and amide prodrugs. Hydrolyzes aromatic and aliphatic esters, but has no catalytic activity toward amides or a fatty acyl-CoA ester. Hydrolyzes the methyl ester group of cocaine to form benzoylecgonine. Catalyzes the transesterification of cocaine to form cocaethylene. Displays fatty acid ethyl ester synthase activity, catalyzing the ethyl esterification of oleic acid to ethyloleate.
Gene Name:: CES1
Uniprot ID:: P23141
Molecular weight:: 62520.62

Enzyme Details

5. Sterol O-acyltransferase 2

General function:: Involved in acyl-CoA binding
Specific function:: Plays a role in lipoprotein assembly and dietary cholesterol absorption. In addition to its acyltransferase activity, it may act as a ligase. May provide cholesteryl esters for lipoprotein secretion from hepatocytes and intestinal mucosa.
Gene Name:: SOAT2
Uniprot ID:: O75908
Molecular weight:: 59895.735

Enzyme Details

6. Sterol O-acyltransferase 1

General function:: Involved in acyl-CoA binding
Specific function:: Catalyzes the formation of fatty acid-cholesterol esters. Plays a role in lipoprotein assembly and dietary cholesterol absorption. In addition to its acyltransferase activity, it may act as a ligase.
Gene Name:: SOAT1
Uniprot ID:: P35610
Molecular weight:: 58130.665

Enzyme Details

7. Scavenger receptor class B member 1

General function:: Involved in cell adhesion
Specific function:: Receptor for different ligands such as phospholipids, cholesterol ester, lipoproteins, phosphatidylserine and apoptotic cells. Probable receptor for HDL, located in particular region of the plasma membrane, called caveolae. Facilitates the flux of free and esterified cholesterol between the cell surface and extracellular donors and acceptors, such as HDL and to a lesser extent, apoB-containing lipoproteins and modified lipoproteins. Probably involved in the phagocytosis of apoptotic cells, via its phosphatidylserine binding activity. Receptor for hepatitis C virus glycoprotein E2. Binding between SCARB1 and E2 was found to be independent of the genotype of the viral isolate. Plays an important role in the uptake of HDL cholesteryl ester
Gene Name:: SCARB1
Uniprot ID:: Q8WTV0
Molecular weight:: 60877.4

Enzyme Details

8. Neutral cholesterol ester hydrolase 1

General function:: Involved in hydrolase activity
Specific function:: Hydrolyzes 2-acetyl monoalkylglycerol ether, the penultimate precursor of the pathway for de novo synthesis of platelet-activating factor. May be responsible for cholesterol ester hydrolysis in macrophages, thereby contributing to the development of atherosclerosis. Also involved in organ detoxification by hydrolyzing exogenous organophosphorus compounds. May contribute to cancer pathogenesis by promoting tumor cell migration
Gene Name:: NCEH1
Uniprot ID:: Q6PIU2
Molecular weight:: 45807.4

Showing metabocard for CE(18:1) (HMDB0000918)

MOL for HMDB0000918 (CE(18:1))

3D MOL for HMDB0000918 (CE(18:1))

3D SDF for HMDB0000918 (CE(18:1))

3D-SDF for HMDB0000918 (CE(18:1))

PDB for HMDB0000918 (CE(18:1))

3D PDB for HMDB0000918 (CE(18:1))

SMILES for HMDB0000918 (CE(18:1))

INCHI for HMDB0000918 (CE(18:1))

Structure for HMDB0000918 (CE(18:1))

3D Structure for HMDB0000918 (CE(18:1))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

Enzymes