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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

HMDB0000885

Secondary Accession Numbers

HMDB0005188
HMDB00885
HMDB05188

Metabolite Identification

Common Name

CE(16:0)

Description

CE(16:0), also known as cholesteryl palmitic acid, is a cholesteryl ester. A cholesteryl ester 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 of 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). CE(16:0) may also accumulate in hereditary hypercholesterolemia, an inborn error of metabolism. Cholesteryl palmitate is one of the four important lipids found in the tear film. Amniotic fluid cholesteryl palmitate, as measured by thin-layer chromatography, appears to be a very sensitive and specific predictor for the risk of respiratory distress syndrome (RDS) in newborns of normal pregnancies (PMID:3405552 , 16922549 ).

Structure

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

CE(16:0)
  Mrv1652303202019292D          

 49 52  0  0  0  0            999 V2000
 9999.976010001.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8390 9999.9734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.6977 9997.9036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5515 9998.7390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2638 9999.9734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9999.9760 9998.7390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5515 9997.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2660 9998.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1252 9999.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4108 9999.1453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4108 9998.3202    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9997.1252 9997.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8397 9998.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8397 9999.1453    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.264010000.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.549710000.3905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5497 9999.5655    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.2640 9999.1530    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.722710000.6611    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.009610001.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.583910000.6611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.297410001.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.584010001.4859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.868010001.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.152510001.4859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.438910001.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.723210001.4861    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.578210000.7745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10001.2482 9999.9779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.7632 9999.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.9787 9999.5655    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.978710000.3905    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9994.9812 9998.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.9812 9999.0839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9994.2671 9997.8994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.5529 9998.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.8388 9997.8994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.1247 9998.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.4106 9997.8994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.6965 9998.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9989.9824 9997.8994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9989.2682 9998.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9988.5541 9997.8994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9987.8400 9998.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9987.1259 9997.8994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9986.4118 9998.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9985.6977 9997.8994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9984.9835 9998.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9984.2694 9997.8994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  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
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13  7  2  0  0  0  0
 14  2  1  1  0  0  0
  8 18  1  0  0  0  0
 17  4  1  6  0  0  0
 18  5  1  1  0  0  0
 17 14  1  0  0  0  0
 19 28  1  6  0  0  0
 19 29  1  0  0  0  0
 19 32  1  0  0  0  0
 27 19  1  0  0  0  0
 23 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 20  1  6  0  0  0
 27 26  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 15 32  1  0  0  0  0
 18 31  1  0  0  0  0
 31  6  1  6  0  0  0
 32  1  1  1  0  0  0
 11  3  1  1  0  0  0
  3 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 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  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
M  END

HMDB0000885
     RDKit          3D
CE(16:0)
121124  0  0  0  0  0  0  0  0999 V2000
   12.9509   -0.7618    0.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4443    0.4244   -0.6951 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4736    1.6972    0.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2994    2.3152    0.6420 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1613    2.7023   -0.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4063    1.6052   -0.8692 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7646    0.7151    0.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0184   -0.4324   -0.3882 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8931   -0.0213   -1.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2413   -1.2495   -1.8116 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7545   -2.2745   -0.9239 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7315   -2.2626    0.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7466   -1.4794    1.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7098   -0.0095    1.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5284    0.6072    0.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2848    0.1510    1.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3310   -0.4870    2.3005 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9989    0.3724    0.7230 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8596   -0.1206    1.4107 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1764    0.8629    1.7612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2397    1.1471    0.7612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9579   -0.0463    0.2005 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8088    0.0425   -1.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2053   -1.2449    0.6390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7587   -2.3159    1.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2056   -2.4890    1.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9652   -1.4965    0.5900 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4003   -0.0913    0.6047 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2567    0.7608   -0.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7173    0.6946   -0.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2845   -0.7028    0.0615 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1228   -1.3975   -1.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3570   -1.3566    1.1005 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0632   -2.6051    1.4523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4834   -2.0980    1.6127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5527   -0.8078    0.7703 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.8491   -0.8440    0.0800 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.0666   -1.9768   -0.8686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2877    0.5059   -0.4609 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6267    0.4539   -1.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0158    1.8369   -1.6819 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1181    2.8285   -0.5624 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1622    2.4041    0.4422 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4558    4.1885   -1.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2685   -1.2017    0.4942 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9694   -1.1194   -0.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6334   -1.6294   -0.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8633   -0.4805    1.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5750    0.1618   -0.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0697    0.4359   -1.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9870    2.4709   -0.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2895    1.6050    0.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6452    3.2644    1.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8730    1.6787    1.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4986    3.4438   -1.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4177    3.2514    0.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9509    0.9770   -1.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5662    2.0990   -1.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0421    1.3330    0.8026 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5100    0.3543    0.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6918   -1.1215   -0.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5916   -1.0379    0.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3912    0.5027   -2.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1931    0.6776   -0.8788 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9698   -1.7429   -2.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4369   -0.8905   -2.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7412   -2.7311   -0.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5296   -3.2475   -1.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6977   -2.0605   -0.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4911   -3.3619    0.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7559   -1.7369    1.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0351   -1.8997    2.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4222    0.2344    2.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6499    0.5192    1.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322    1.7131    0.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5500    0.3238   -0.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1963   -0.6402    2.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2485    1.8709    2.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6488    0.5294    2.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0049    1.7882    1.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8472    1.8276   -0.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7338   -0.0783   -1.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0532    1.0646   -1.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3632   -0.7414   -1.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1021   -3.1418    1.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3979   -2.3165    2.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5678   -3.4955    1.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9360   -1.8595   -0.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5047    0.2969    1.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9864    0.5691   -1.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9481    1.8310   -0.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2111    1.1534   -0.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0340    1.3326    0.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9218   -2.4913   -1.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9253   -1.1945   -1.9703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2055   -0.9778   -1.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3668   -0.6772    1.9723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9800   -3.4183    0.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6803   -3.0326    2.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6495   -1.9003    2.6835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2335   -2.8397    1.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6072    0.0241    1.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6041   -1.0283    0.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0056   -2.5754   -0.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2417   -1.6290   -1.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2697   -2.7658   -0.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4160    1.1508    0.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5725    0.9057   -1.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3815    0.1470   -0.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6933   -0.2390   -1.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2155    2.1739   -2.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9895    1.7326   -2.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1690    2.9841   -0.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

CE(16:0)
  Mrv1652303202019292D          

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M  END
> <DATABASE_ID>
HMDB0000885

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)CCCCCCCCCCCCCCC)[C@H](C)CCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C43H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-23-41(44)45-36-28-30-42(5)35(32-36)24-25-37-39-27-26-38(34(4)22-20-21-33(2)3)43(39,6)31-29-40(37)42/h24,33-34,36-40H,7-23,25-32H2,1-6H3/t34-,36+,37+,38-,39+,40+,42+,43-/m1/s1

> <INCHI_KEY>
BBJQPKLGPMQWBU-JADYGXMDSA-N

> <FORMULA>
C43H76O2

> <MOLECULAR_WEIGHT>
625.0623

> <EXACT_MASS>
624.584531676

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
121

> <JCHEM_AVERAGE_POLARIZABILITY>
85.25336577253194

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,5S,10S,11S,14R,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 hexadecanoate

> <ALOGPS_LOGP>
10.57

> <JCHEM_LOGP>
14.033942933

> <ALOGPS_LOGS>
-7.96

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.0421985486871135

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
194.2079

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.89e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5S,10S,11S,14R,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 hexadecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0000885
     RDKit          3D
CE(16:0)
121124  0  0  0  0  0  0  0  0999 V2000
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    4.5284    0.6072    0.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2848    0.1510    1.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3310   -0.4870    2.3005 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1764    0.8629    1.7612 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.6267    0.4539   -1.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2685   -1.2017    0.4942 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9694   -1.1194   -0.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6334   -1.6294   -0.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8633   -0.4805    1.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5750    0.1618   -0.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2895    1.6050    0.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6452    3.2644    1.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8730    1.6787    1.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4986    3.4438   -1.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9509    0.9770   -1.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5662    2.0990   -1.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5100    0.3543    0.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5916   -1.0379    0.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3912    0.5027   -2.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1931    0.6776   -0.8788 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9698   -1.7429   -2.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4369   -0.8905   -2.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7412   -2.7311   -0.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 20-MAR-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: CE(16:0)                                          
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-MAR-20         0                                  
HETATM    1  C   UNK     0    8666.6228668.943   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8662.6338666.617   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0    8658.6368662.753   0.000  0.00  0.00           O+0
HETATM    4  H   UNK     0    8663.9638664.313   0.000  0.00  0.00           H+0
HETATM    5  H   UNK     0    8665.2928666.617   0.000  0.00  0.00           H+0
HETATM    6  H   UNK     0    8666.6228664.313   0.000  0.00  0.00           H+0
HETATM    7  C   UNK     0    8663.9638662.761   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8665.2978663.531   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8661.3008665.841   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8659.9678665.071   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8659.9678663.531   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8661.3008662.761   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8662.6348663.531   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8662.6348665.071   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8665.2938668.166   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8663.9598667.396   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8663.9598665.856   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8665.2938665.086   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8668.0168667.901   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8666.6858670.207   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8673.3578667.901   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8674.6888670.207   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0    8673.3578669.440   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0    8672.0208670.207   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0    8670.6858669.440   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0    8669.3538670.207   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0    8668.0178669.441   0.000  0.00  0.00           C+0
HETATM   28  H   UNK     0    8669.6138668.112   0.000  0.00  0.00           H+0
HETATM   29  C   UNK     0    8668.9978666.625   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0    8668.0918665.380   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0    8666.6278665.856   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0    8666.6278667.396   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0    8657.2988663.517   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0    8657.2988664.957   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0    8655.9658662.746   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0    8654.6328663.517   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0    8653.2998662.746   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0    8651.9668663.517   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0    8650.6338662.746   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0    8649.3008663.517   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0    8647.9678662.746   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0    8646.6348663.517   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0    8645.3018662.746   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0    8643.9688663.517   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0    8642.6358662.746   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0    8641.3028663.517   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0    8639.9698662.746   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0    8638.6368663.517   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0    8637.3038662.746   0.000  0.00  0.00           C+0
CONECT    1   32                                                            
CONECT    2   14                                                            
CONECT    3   11   33                                                       
CONECT    4   17                                                            
CONECT    5   18                                                            
CONECT    6   31                                                            
CONECT    7    8   13                                                       
CONECT    8    7   18                                                       
CONECT    9   10   14                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12    3                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14    7                                                  
CONECT   14    9   13    2   17                                             
CONECT   15   16   32                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18    4   14                                             
CONECT   18   17    8    5   31                                             
CONECT   19   28   29   32   27                                             
CONECT   20   27                                                            
CONECT   21   23                                                            
CONECT   22   23                                                            
CONECT   23   21   22   24                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   19   20   26                                                  
CONECT   28   19                                                            
CONECT   29   19   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   18    6                                             
CONECT   32   19   31   15    1                                             
CONECT   33    3   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   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   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  104    0
END

COMPND    HMDB0000885
HETATM    1  C1  UNL     1      12.951  -0.762   0.097  1.00  0.00           C  
HETATM    2  C2  UNL     1      13.444   0.424  -0.695  1.00  0.00           C  
HETATM    3  C3  UNL     1      13.474   1.697   0.037  1.00  0.00           C  
HETATM    4  C4  UNL     1      12.299   2.315   0.642  1.00  0.00           C  
HETATM    5  C5  UNL     1      11.161   2.702  -0.217  1.00  0.00           C  
HETATM    6  C6  UNL     1      10.406   1.605  -0.869  1.00  0.00           C  
HETATM    7  C7  UNL     1       9.765   0.715   0.194  1.00  0.00           C  
HETATM    8  C8  UNL     1       9.018  -0.432  -0.388  1.00  0.00           C  
HETATM    9  C9  UNL     1       7.893  -0.021  -1.278  1.00  0.00           C  
HETATM   10  C10 UNL     1       7.241  -1.250  -1.812  1.00  0.00           C  
HETATM   11  C11 UNL     1       6.755  -2.275  -0.924  1.00  0.00           C  
HETATM   12  C12 UNL     1       5.731  -2.263   0.071  1.00  0.00           C  
HETATM   13  C13 UNL     1       5.747  -1.479   1.291  1.00  0.00           C  
HETATM   14  C14 UNL     1       5.710  -0.010   1.320  1.00  0.00           C  
HETATM   15  C15 UNL     1       4.528   0.607   0.593  1.00  0.00           C  
HETATM   16  C16 UNL     1       3.285   0.151   1.230  1.00  0.00           C  
HETATM   17  O1  UNL     1       3.331  -0.487   2.300  1.00  0.00           O  
HETATM   18  O2  UNL     1       1.999   0.372   0.723  1.00  0.00           O  
HETATM   19  C17 UNL     1       0.860  -0.121   1.411  1.00  0.00           C  
HETATM   20  C18 UNL     1      -0.176   0.863   1.761  1.00  0.00           C  
HETATM   21  C19 UNL     1      -1.240   1.147   0.761  1.00  0.00           C  
HETATM   22  C20 UNL     1      -1.958  -0.046   0.201  1.00  0.00           C  
HETATM   23  C21 UNL     1      -1.809   0.042  -1.319  1.00  0.00           C  
HETATM   24  C22 UNL     1      -1.205  -1.245   0.639  1.00  0.00           C  
HETATM   25  C23 UNL     1      -1.759  -2.316   1.163  1.00  0.00           C  
HETATM   26  C24 UNL     1      -3.206  -2.489   1.397  1.00  0.00           C  
HETATM   27  C25 UNL     1      -3.965  -1.496   0.590  1.00  0.00           C  
HETATM   28  C26 UNL     1      -3.400  -0.091   0.605  1.00  0.00           C  
HETATM   29  C27 UNL     1      -4.257   0.761  -0.296  1.00  0.00           C  
HETATM   30  C28 UNL     1      -5.717   0.695  -0.072  1.00  0.00           C  
HETATM   31  C29 UNL     1      -6.285  -0.703   0.062  1.00  0.00           C  
HETATM   32  C30 UNL     1      -6.123  -1.397  -1.231  1.00  0.00           C  
HETATM   33  C31 UNL     1      -5.357  -1.357   1.100  1.00  0.00           C  
HETATM   34  C32 UNL     1      -6.063  -2.605   1.452  1.00  0.00           C  
HETATM   35  C33 UNL     1      -7.483  -2.098   1.613  1.00  0.00           C  
HETATM   36  C34 UNL     1      -7.553  -0.808   0.770  1.00  0.00           C  
HETATM   37  C35 UNL     1      -8.849  -0.844   0.080  1.00  0.00           C  
HETATM   38  C36 UNL     1      -9.067  -1.977  -0.869  1.00  0.00           C  
HETATM   39  C37 UNL     1      -9.288   0.506  -0.461  1.00  0.00           C  
HETATM   40  C38 UNL     1     -10.627   0.454  -1.159  1.00  0.00           C  
HETATM   41  C39 UNL     1     -11.016   1.837  -1.682  1.00  0.00           C  
HETATM   42  C40 UNL     1     -11.118   2.829  -0.562  1.00  0.00           C  
HETATM   43  C41 UNL     1     -12.162   2.404   0.442  1.00  0.00           C  
HETATM   44  C42 UNL     1     -11.456   4.188  -1.158  1.00  0.00           C  
HETATM   45  C43 UNL     1       0.269  -1.202   0.494  1.00  0.00           C  
HETATM   46  H1  UNL     1      11.969  -1.119  -0.303  1.00  0.00           H  
HETATM   47  H2  UNL     1      13.633  -1.629  -0.023  1.00  0.00           H  
HETATM   48  H3  UNL     1      12.863  -0.481   1.173  1.00  0.00           H  
HETATM   49  H4  UNL     1      14.575   0.162  -0.866  1.00  0.00           H  
HETATM   50  H5  UNL     1      13.070   0.436  -1.728  1.00  0.00           H  
HETATM   51  H6  UNL     1      13.987   2.471  -0.654  1.00  0.00           H  
HETATM   52  H7  UNL     1      14.290   1.605   0.853  1.00  0.00           H  
HETATM   53  H8  UNL     1      12.645   3.264   1.206  1.00  0.00           H  
HETATM   54  H9  UNL     1      11.873   1.679   1.478  1.00  0.00           H  
HETATM   55  H10 UNL     1      11.499   3.444  -1.022  1.00  0.00           H  
HETATM   56  H11 UNL     1      10.418   3.251   0.442  1.00  0.00           H  
HETATM   57  H12 UNL     1      10.951   0.977  -1.577  1.00  0.00           H  
HETATM   58  H13 UNL     1       9.566   2.099  -1.460  1.00  0.00           H  
HETATM   59  H14 UNL     1       9.042   1.333   0.803  1.00  0.00           H  
HETATM   60  H15 UNL     1      10.510   0.354   0.911  1.00  0.00           H  
HETATM   61  H16 UNL     1       9.692  -1.121  -0.955  1.00  0.00           H  
HETATM   62  H17 UNL     1       8.592  -1.038   0.440  1.00  0.00           H  
HETATM   63  H18 UNL     1       8.391   0.503  -2.203  1.00  0.00           H  
HETATM   64  H19 UNL     1       7.193   0.678  -0.879  1.00  0.00           H  
HETATM   65  H20 UNL     1       7.970  -1.743  -2.558  1.00  0.00           H  
HETATM   66  H21 UNL     1       6.437  -0.890  -2.551  1.00  0.00           H  
HETATM   67  H22 UNL     1       7.741  -2.731  -0.429  1.00  0.00           H  
HETATM   68  H23 UNL     1       6.530  -3.248  -1.575  1.00  0.00           H  
HETATM   69  H24 UNL     1       4.698  -2.060  -0.439  1.00  0.00           H  
HETATM   70  H25 UNL     1       5.491  -3.362   0.408  1.00  0.00           H  
HETATM   71  H26 UNL     1       6.756  -1.737   1.832  1.00  0.00           H  
HETATM   72  H27 UNL     1       5.035  -1.900   2.077  1.00  0.00           H  
HETATM   73  H28 UNL     1       5.422   0.234   2.440  1.00  0.00           H  
HETATM   74  H29 UNL     1       6.650   0.519   1.224  1.00  0.00           H  
HETATM   75  H30 UNL     1       4.632   1.713   0.654  1.00  0.00           H  
HETATM   76  H31 UNL     1       4.550   0.324  -0.499  1.00  0.00           H  
HETATM   77  H32 UNL     1       1.196  -0.640   2.367  1.00  0.00           H  
HETATM   78  H33 UNL     1       0.248   1.871   2.045  1.00  0.00           H  
HETATM   79  H34 UNL     1      -0.649   0.529   2.732  1.00  0.00           H  
HETATM   80  H35 UNL     1      -2.005   1.788   1.303  1.00  0.00           H  
HETATM   81  H36 UNL     1      -0.847   1.828  -0.020  1.00  0.00           H  
HETATM   82  H37 UNL     1      -0.734  -0.078  -1.539  1.00  0.00           H  
HETATM   83  H38 UNL     1      -2.053   1.065  -1.679  1.00  0.00           H  
HETATM   84  H39 UNL     1      -2.363  -0.741  -1.834  1.00  0.00           H  
HETATM   85  H40 UNL     1      -1.102  -3.142   1.448  1.00  0.00           H  
HETATM   86  H41 UNL     1      -3.398  -2.316   2.481  1.00  0.00           H  
HETATM   87  H42 UNL     1      -3.568  -3.495   1.098  1.00  0.00           H  
HETATM   88  H43 UNL     1      -3.936  -1.859  -0.472  1.00  0.00           H  
HETATM   89  H44 UNL     1      -3.505   0.297   1.632  1.00  0.00           H  
HETATM   90  H45 UNL     1      -3.986   0.569  -1.368  1.00  0.00           H  
HETATM   91  H46 UNL     1      -3.948   1.831  -0.100  1.00  0.00           H  
HETATM   92  H47 UNL     1      -6.211   1.153  -0.954  1.00  0.00           H  
HETATM   93  H48 UNL     1      -6.034   1.333   0.802  1.00  0.00           H  
HETATM   94  H49 UNL     1      -5.922  -2.491  -1.166  1.00  0.00           H  
HETATM   95  H50 UNL     1      -6.925  -1.194  -1.970  1.00  0.00           H  
HETATM   96  H51 UNL     1      -5.205  -0.978  -1.745  1.00  0.00           H  
HETATM   97  H52 UNL     1      -5.367  -0.677   1.972  1.00  0.00           H  
HETATM   98  H53 UNL     1      -5.980  -3.418   0.711  1.00  0.00           H  
HETATM   99  H54 UNL     1      -5.680  -3.033   2.412  1.00  0.00           H  
HETATM  100  H55 UNL     1      -7.650  -1.900   2.684  1.00  0.00           H  
HETATM  101  H56 UNL     1      -8.233  -2.840   1.282  1.00  0.00           H  
HETATM  102  H57 UNL     1      -7.607   0.024   1.531  1.00  0.00           H  
HETATM  103  H58 UNL     1      -9.604  -1.028   0.916  1.00  0.00           H  
HETATM  104  H59 UNL     1     -10.006  -2.575  -0.642  1.00  0.00           H  
HETATM  105  H60 UNL     1      -9.242  -1.629  -1.905  1.00  0.00           H  
HETATM  106  H61 UNL     1      -8.270  -2.766  -0.792  1.00  0.00           H  
HETATM  107  H62 UNL     1      -9.416   1.151   0.430  1.00  0.00           H  
HETATM  108  H63 UNL     1      -8.572   0.906  -1.206  1.00  0.00           H  
HETATM  109  H64 UNL     1     -11.382   0.147  -0.388  1.00  0.00           H  
HETATM  110  H65 UNL     1     -10.693  -0.239  -1.993  1.00  0.00           H  
HETATM  111  H66 UNL     1     -10.215   2.174  -2.377  1.00  0.00           H  
HETATM  112  H67 UNL     1     -11.990   1.733  -2.157  1.00  0.00           H  
HETATM  113  H68 UNL     1     -10.169   2.984  -0.012  1.00  0.00           H  
HETATM  114  H69 UNL     1     -12.910   1.753  -0.027  1.00  0.00           H  
HETATM  115  H70 UNL     1     -12.639   3.320   0.870  1.00  0.00           H  
HETATM  116  H71 UNL     1     -11.679   1.814   1.271  1.00  0.00           H  
HETATM  117  H72 UNL     1     -10.569   4.566  -1.714  1.00  0.00           H  
HETATM  118  H73 UNL     1     -12.305   4.068  -1.832  1.00  0.00           H  
HETATM  119  H74 UNL     1     -11.629   4.900  -0.321  1.00  0.00           H  
HETATM  120  H75 UNL     1       0.629  -1.105  -0.545  1.00  0.00           H  
HETATM  121  H76 UNL     1       0.725  -2.184   0.837  1.00  0.00           H  
CONECT    1    2   46   47   48
CONECT    2    3   49   50
CONECT    3    4   51   52
CONECT    4    5   53   54
CONECT    5    6   55   56
CONECT    6    7   57   58
CONECT    7    8   59   60
CONECT    8    9   61   62
CONECT    9   10   63   64
CONECT   10   11   65   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   17   18
CONECT   18   19
CONECT   19   20   45   77
CONECT   20   21   78   79
CONECT   21   22   80   81
CONECT   22   23   24   28
CONECT   23   82   83   84
CONECT   24   25   25   45
CONECT   25   26   85
CONECT   26   27   86   87
CONECT   27   28   33   88
CONECT   28   29   89
CONECT   29   30   90   91
CONECT   30   31   92   93
CONECT   31   32   33   36
CONECT   32   94   95   96
CONECT   33   34   97
CONECT   34   35   98   99
CONECT   35   36  100  101
CONECT   36   37  102
CONECT   37   38   39  103
CONECT   38  104  105  106
CONECT   39   40  107  108
CONECT   40   41  109  110
CONECT   41   42  111  112
CONECT   42   43   44  113
CONECT   43  114  115  116
CONECT   44  117  118  119
CONECT   45  120  121
END

HMDB0000885
     RDKit          3D
CE(16:0)
121124  0  0  0  0  0  0  0  0999 V2000
   12.9509   -0.7618    0.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4443    0.4244   -0.6951 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4736    1.6972    0.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2994    2.3152    0.6420 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1613    2.7023   -0.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4063    1.6052   -0.8692 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7646    0.7151    0.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0184   -0.4324   -0.3882 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8931   -0.0213   -1.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2413   -1.2495   -1.8116 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7545   -2.2745   -0.9239 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7315   -2.2626    0.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7466   -1.4794    1.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7098   -0.0095    1.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5284    0.6072    0.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2848    0.1510    1.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3310   -0.4870    2.3005 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9989    0.3724    0.7230 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8596   -0.1206    1.4107 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1764    0.8629    1.7612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2397    1.1471    0.7612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9579   -0.0463    0.2005 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8088    0.0425   -1.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2053   -1.2449    0.6390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7587   -2.3159    1.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2056   -2.4890    1.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9652   -1.4965    0.5900 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4003   -0.0913    0.6047 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2567    0.7608   -0.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7173    0.6946   -0.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2845   -0.7028    0.0615 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1228   -1.3975   -1.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3570   -1.3566    1.1005 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0632   -2.6051    1.4523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4834   -2.0980    1.6127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5527   -0.8078    0.7703 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.8491   -0.8440    0.0800 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.0666   -1.9768   -0.8686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2877    0.5059   -0.4609 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6267    0.4539   -1.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0158    1.8369   -1.6819 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1181    2.8285   -0.5624 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1622    2.4041    0.4422 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4558    4.1885   -1.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2685   -1.2017    0.4942 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9694   -1.1194   -0.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6334   -1.6294   -0.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8633   -0.4805    1.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5750    0.1618   -0.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0697    0.4359   -1.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9870    2.4709   -0.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2895    1.6050    0.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6452    3.2644    1.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8730    1.6787    1.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4986    3.4438   -1.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4177    3.2514    0.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9509    0.9770   -1.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5662    2.0990   -1.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0421    1.3330    0.8026 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5100    0.3543    0.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6918   -1.1215   -0.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5916   -1.0379    0.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3912    0.5027   -2.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1931    0.6776   -0.8788 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9698   -1.7429   -2.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4369   -0.8905   -2.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7412   -2.7311   -0.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5296   -3.2475   -1.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6977   -2.0605   -0.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4911   -3.3619    0.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7559   -1.7369    1.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0351   -1.8997    2.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4222    0.2344    2.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6499    0.5192    1.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322    1.7131    0.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5500    0.3238   -0.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1963   -0.6402    2.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2485    1.8709    2.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6488    0.5294    2.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0049    1.7882    1.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8472    1.8276   -0.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7338   -0.0783   -1.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0532    1.0646   -1.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3632   -0.7414   -1.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1021   -3.1418    1.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3979   -2.3165    2.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5678   -3.4955    1.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9360   -1.8595   -0.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5047    0.2969    1.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9864    0.5691   -1.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9481    1.8310   -0.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2111    1.1534   -0.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0340    1.3326    0.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9218   -2.4913   -1.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9253   -1.1945   -1.9703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2055   -0.9778   -1.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3668   -0.6772    1.9723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9800   -3.4183    0.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6803   -3.0326    2.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6495   -1.9003    2.6835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2335   -2.8397    1.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6072    0.0241    1.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6041   -1.0283    0.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0056   -2.5754   -0.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2417   -1.6290   -1.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2697   -2.7658   -0.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4160    1.1508    0.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5725    0.9057   -1.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3815    0.1470   -0.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6933   -0.2390   -1.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2155    2.1739   -2.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9895    1.7326   -2.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1690    2.9841   -0.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9102    1.7526   -0.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6389    3.3198    0.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6793    1.8140    1.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5686    4.5657   -1.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3050    4.0684   -1.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6293    4.8999   -0.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6291   -1.1053   -0.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7252   -2.1836    0.8372 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  1  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  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  6
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  6
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  1  0
 24 45  1  0
 45 19  1  0
 28 22  1  0
 36 31  1  0
 33 27  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  2 49  1  0
  2 50  1  0
  3 51  1  0
  3 52  1  0
  4 53  1  0
  4 54  1  0
  5 55  1  0
  5 56  1  0
  6 57  1  0
  6 58  1  0
  7 59  1  0
  7 60  1  0
  8 61  1  0
  8 62  1  0
  9 63  1  0
  9 64  1  0
 10 65  1  0
 10 66  1  0
 11 67  1  0
 11 68  1  0
 12 69  1  0
 12 70  1  0
 13 71  1  0
 13 72  1  0
 14 73  1  0
 14 74  1  0
 15 75  1  0
 15 76  1  0
 19 77  1  1
 20 78  1  0
 20 79  1  0
 21 80  1  0
 21 81  1  0
 23 82  1  0
 23 83  1  0
 23 84  1  0
 25 85  1  0
 26 86  1  0
 26 87  1  0
 27 88  1  6
 28 89  1  1
 29 90  1  0
 29 91  1  0
 30 92  1  0
 30 93  1  0
 32 94  1  0
 32 95  1  0
 32 96  1  0
 33 97  1  1
 34 98  1  0
 34 99  1  0
 35100  1  0
 35101  1  0
 36102  1  1
 37103  1  1
 38104  1  0
 38105  1  0
 38106  1  0
 39107  1  0
 39108  1  0
 40109  1  0
 40110  1  0
 41111  1  0
 41112  1  0
 42113  1  0
 43114  1  0
 43115  1  0
 43116  1  0
 44117  1  0
 44118  1  0
 44119  1  0
 45120  1  0
 45121  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(3beta)-Cholest-5-en-3-ol hexadecanoate	ChEBI
16:0 Cholesterol ester	ChEBI
CE	ChEBI
Cholesterol palmitate	ChEBI
Cholesteryl hexadecanoate	ChEBI
Hexadecanoic acid, cholesteryl ester	ChEBI
Palmitic acid cholesteryl ester	ChEBI
(3b)-Cholest-5-en-3-ol hexadecanoate	Generator
(3b)-Cholest-5-en-3-ol hexadecanoic acid	Generator
(3beta)-Cholest-5-en-3-ol hexadecanoic acid	Generator
(3Β)-cholest-5-en-3-ol hexadecanoate	Generator
(3Β)-cholest-5-en-3-ol hexadecanoic acid	Generator
Cholesterol palmitic acid	Generator
Cholesteryl hexadecanoic acid	Generator
Hexadecanoate, cholesteryl ester	Generator
Palmitate cholesteryl ester	Generator
Cholesterol ester(16:0)	HMDB
1-Palmitoyl-cholesterol	HMDB
Cholesteryl 1-hexadecanoic acid	HMDB
Cholesterol ester(16:0/0:0)	HMDB
Cholesterol 1-hexadecanoate	HMDB
CE(16:0/0:0)	HMDB
Cholesterol 1-hexadecanoic acid	HMDB
Cholesterol 1-palmitoic acid	HMDB
Cholesterol 1-palmitoate	HMDB
Cholesteryl 1-palmitoate	HMDB
Cholesteryl 1-hexadecanoate	HMDB
1-Hexadecanoyl-cholesterol	HMDB
Cholesteryl 1-palmitoic acid	HMDB
Cholest-5-en-3-yl palmitate	HMDB
Cholest-5-ene-3-beta-yl palmitate	HMDB
Cholesteryl palmitate	HMDB
Cholesteryl palmitic acid	HMDB
Hexadecanoate	HMDB
Hexadecanoic acid	HMDB
Hexadecanoic acid cholesteryl ester	HMDB
5-Cholesten-3beta-ol stearate	HMDB
5-Cholesten-3β-ol stearate	HMDB
Cholest-5-en-3beta-ol stearate	HMDB
Cholest-5-en-3β-ol stearate	HMDB
Cholesterol hexadecanoate	HMDB
CE(16:0)	Lipid Annotator

Chemical Formula

C₄₃H₇₆O₂

Average Molecular Weight

625.0623

Monoisotopic Molecular Weight

624.584531676

IUPAC Name

(1S,2R,5S,10S,11S,14R,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 hexadecanoate

Traditional Name

(1S,2R,5S,10S,11S,14R,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 hexadecanoate

CAS Registry Number

601-34-3

SMILES

[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)CCCCCCCCCCCCCCC)[C@H](C)CCCC(C)C

InChI Identifier

InChI=1S/C43H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-23-41(44)45-36-28-30-42(5)35(32-36)24-25-37-39-27-26-38(34(4)22-20-21-33(2)3)43(39,6)31-29-40(37)42/h24,33-34,36-40H,7-23,25-32H2,1-6H3/t34-,36+,37+,38-,39+,40+,42+,43-/m1/s1

InChI Key

BBJQPKLGPMQWBU-JADYGXMDSA-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

cholesterol ester (CHEBI:3663 )
Cholesteryl esters (C11251 )
Steryl esters (LMST01020005 )

Ontology

Physiological effect

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 8061816)

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0000885)

Tissue

Nervous tissue

Hepatic tissue (HMDB: HMDB0000885)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0000885)

Source

Endogenous

Endogenous (HMDB: HMDB0000885)

Animal

Animal (HMDB: HMDB0000885)

Exogenous

Food

Food (HMDB: HMDB0000885)

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)

Exogenous (HMDB: HMDB0000885)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0000885)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0000885)
Cholesterol Biosynthesis and Metabolism CE(16:0) (PathBank: SMP0002440)

Lipid metabolism pathway (HMDB: HMDB0000885)

Cellular process

Cell signaling (HMDB: HMDB0000885)

Biochemical process

Lipid transport (HMDB: HMDB0000885)

Role

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	75 - 77 °C	Not Available
Boiling Point	651.50 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	7.1e-13 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	18.140 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	6.9e-06 g/L	ALOGPS
logP	10.57	ALOGPS
logP	14.03	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	21	ChemAxon
Refractivity	194.21 m³·mol⁻¹	ChemAxon
Polarizability	85.25 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]+	257.456	32859911
AllCCS	[M-H]-	210.462	32859911
DeepCCS	[M-2H]-	301.16	30932474
DeepCCS	[M+Na]+	275.176	30932474
AllCCS	[M+H]+	257.5	32859911
AllCCS	[M+H-H2O]+	257.1	32859911
AllCCS	[M+NH4]+	257.7	32859911
AllCCS	[M+Na]+	257.8	32859911
AllCCS	[M-H]-	210.5	32859911
AllCCS	[M+Na-2H]-	216.3	32859911
AllCCS	[M+HCOO]-	222.8	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	8.57 minutes	32390414
Predicted by Siyang on May 30, 2022	48.2887 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.79 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	5874.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	1482.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	559.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	688.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	1173.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	2229.2 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	1966.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	137.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	4198.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	1225.5 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	3832.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	1566.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	1018.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	930.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	1238.4 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	10.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
CE(16:0)	[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)CCCCCCCCCCCCCCC)[C@H](C)CCCC(C)C	4052.2	Standard polar	33892256
CE(16:0)	[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)CCCCCCCCCCCCCCC)[C@H](C)CCCC(C)C	4706.2	Standard non polar	33892256
CE(16:0)	[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)CCCCCCCCCCCCCCC)[C@H](C)CCCC(C)C	4594.6	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 - CE(16:0) 10V, Positive-QTOF	splash10-004r-1255039000-894288c747d8162be0b5	2016-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(16:0) 20V, Positive-QTOF	splash10-00kr-4439030000-3c832b67193915b741ce	2016-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(16:0) 40V, Positive-QTOF	splash10-0ar1-4709120000-dc6542884db42b6750ad	2016-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(16:0) 10V, Negative-QTOF	splash10-00dr-0024009000-8a55f4904b3c9168d2af	2016-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(16:0) 20V, Negative-QTOF	splash10-000i-0049103000-e980336a44ede858695b	2016-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(16:0) 40V, Negative-QTOF	splash10-00ku-2029000000-106443473af958bc3183	2016-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(16:0) 10V, Positive-QTOF	splash10-05r0-6135019000-47b0d4ec8524b1111db7	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(16:0) 20V, Positive-QTOF	splash10-0a4i-9220010000-56082adfd04894733c78	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(16:0) 40V, Positive-QTOF	splash10-0a4i-9310100000-f9533a7c98f76ff25078	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(16:0) 10V, Negative-QTOF	splash10-00di-0000009000-13d8ee384c55c248613b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(16:0) 20V, Negative-QTOF	splash10-0079-0091006000-a68e29dc6bde9a5fd623	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(16:0) 40V, Negative-QTOF	splash10-0abi-5951003000-df1f7ad38d6cbde09db4	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Experimental 2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, CDCl₃, experimental)	2012-12-05	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

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 and Quantified	208 +/- 7.8 uM	Adult (>18 years old)	Both	Normal	8061816	details
Blood	Detected and Quantified	405.46 +/- 56.51 uM	Adult (>18 years old)	Both	Normal	18953024 21359215	details
Blood	Detected and Quantified	200 +/- 4.5 uM	Adult (>18 years old)	Both	Normal	8061816	details
Blood	Detected and Quantified	190 +/- 6 uM	Adult (>18 years old)	Both	Normal	20671299	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected and Quantified	857.0 +/- 14.0 uM	Adult (>18 years old)	Both	Hypercholesterolemia	8061816	details

Associated Disorders and Diseases

Disease References

Hypercholesterolemia
Kim DH, Lee KJ, Heo GS: Analysis of cholesterol and cholesteryl esters in human serum using capillary supercritical fluid chromatography. J Chromatogr B Biomed Appl. 1994 Apr 22;655(1):1-8. [PubMed:8061816 ]

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB022299

KNApSAcK ID

Not Available

Chemspider ID

215725

KEGG Compound ID

C11251

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

5844

PubChem Compound

246520

PDB ID

Not Available

ChEBI ID

3663

Food Biomarker Ontology

Not Available

VMH ID

HC02020

MarkerDB ID

Not Available

Good Scents ID

rw1229391

References

Synthesis Reference

Mahadevan, V.; Lundberg, W. O. Preparation of cholesteryl esters of long-chain fatty acids. Journal of the American Oil Chemists' Society (1960), 37 685.

Material Safety Data Sheet (MSDS)

Download (PDF)

General References

Snow JW, Glick JM, Phillips MC: The phase behavior of cholesteryl esters in intracellular inclusions. J Biol Chem. 1992 Sep 15;267(26):18564-72. [PubMed:1326528 ]
Mudgil P, Dennis GR, Millar TJ: Interactions of poly(tert-butyl acrylate)-poly(styrene) diblock copolymers with lipids at the air-water interface. Langmuir. 2006 Aug 29;22(18):7672-7. [PubMed:16922549 ]
Ludmir J, Alvarez JG, Landon MB, Gabbe SG, Mennuti MT, Touchstone JC: Amniotic fluid cholesteryl palmitate in pregnancies complicated by diabetes mellitus. Obstet Gynecol. 1988 Sep;72(3 Pt 1):360-2. [PubMed:3405552 ]
Van Biervliet JP, Vinaimont N, Vercaemst R, Rosseneu M: Serum cholesterol, cholesteryl ester, and high-density lipoprotein development in newborn infants: response to formulas supplemented with cholesterol and gamma-linolenic acid. J Pediatr. 1992 Apr;120(4 Pt 2):S101-8. [PubMed:1313864 ]
Rosseneu M, Cambien F, Vinaimont N, Nicaud V, De Backer G: Biomarkers of dietary fat composition in young adults with a parental history of premature coronary heart disease compared with controls. The EARS Study. Atherosclerosis. 1994 Aug;108(2):127-36. [PubMed:7980712 ]
Alvarez JG, Ludmir J: Semiautomated multisample analysis of amniotic fluid lipids by high-performance thin-layer chromatography-reflectance spectrodensitometry. J Chromatogr. 1993 May 19;615(1):142-7. [PubMed:8340452 ]
Jachec W, Tomasik A, Ceglarek W, Wos S, Wodniecki J, Wojciechowska C, Skrzep-Poloczek B, Walichiewicz P, Widenka K: Lipid peroxidation and vitamin E in human coronary atherosclerotic lesions. Clin Chim Acta. 2003 Apr;330(1-2):121-9. [PubMed:12636930 ]
Ludmir J, Alvarez JG, Mennuti MT, Gabbe SG, Touchstone JC: Cholesteryl palmitate as a predictor of fetal lung maturity. Am J Obstet Gynecol. 1987 Jul;157(1):84-8. [PubMed:3605272 ]

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(16:0) (HMDB0000885)

MOL for HMDB0000885 (CE(16:0))

3D MOL for HMDB0000885 (CE(16:0))

3D SDF for HMDB0000885 (CE(16:0))

3D-SDF for HMDB0000885 (CE(16:0))

PDB for HMDB0000885 (CE(16:0))

3D PDB for HMDB0000885 (CE(16:0))

SMILES for HMDB0000885 (CE(16:0))

INCHI for HMDB0000885 (CE(16:0))

Structure for HMDB0000885 (CE(16:0))

3D Structure for HMDB0000885 (CE(16:0))

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra

NMR Spectra

Enzymes