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Showing metabocard for CE(24:1(15Z)) (HMDB0006728)

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enzymes (8) Show 8 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2007-09-05 15:23:44 UTC
Update Date2022-11-30 19:02:48 UTC
HMDB IDHMDB0006728
Secondary Accession Numbers
  • HMDB06728
Metabolite Identification
Common NameCE(24:1(15Z))
DescriptionCholesteryl nervonic 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 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). Placental membrane changes in permeability to water, urea and mannitol in intrauterine growth restriction are related to changes in cholesterol fatty acid content of the membranes with a predominance of saturated fatty acid species such as nervonic acid. Nervonic acid may have preventive effects on obesity-related metabolic disorders. Lower levels of nervonic acid are found in all plasma lipid fractions from infants fed formula compared with those in the human milk-fed infants, irrespective of the source of the formula supplement. (PMID: 16394593 , 10446293 , 15051839 ).
Structure
Data?1582752402
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0006728 (CE(24:1(15Z)))


  Mrv1652303262014162D          

 57 60  0  0  1  0            999 V2000
   18.1486  -13.7323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4389  -12.4988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5980  -11.2142    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.5980  -12.0392    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.8836  -12.4517    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.1691  -12.0392    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.3787  -10.9628    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.8836  -10.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4183  -12.4574    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.3787  -12.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1691  -11.2142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8601  -11.6267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8968  -13.3108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6350  -10.1786    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.5980  -10.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4117  -13.3166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6536  -11.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1559  -13.7464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4247  -11.6324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6400  -13.7701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8717  -12.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4423  -10.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8648  -13.3226    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.0840   -9.5645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6986   -9.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5059   -9.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7621   -8.2699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4358  -13.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7257  -13.7270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2112   -7.6559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5694   -8.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0128  -13.3117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5840  -13.3063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8675  -13.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1547  -13.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4386  -13.7108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7258  -13.2955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2970  -13.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5869  -13.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8799  -13.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1640  -13.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4511  -13.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7351  -13.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0223  -13.6731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3062  -13.2632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5929  -13.6785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8769  -13.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1640  -13.6839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4481  -13.2740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7411  -13.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0251  -13.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6723  -12.7366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8474  -11.6700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1302  -12.8435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0714  -10.8540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 23  1  1  1  0  0  0
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  2 28  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  1  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 54  1  6  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 55  1  1  0  0  0
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  6 56  1  6  0  0  0
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  7 14  1  0  0  0  0
  7 57  1  6  0  0  0
  8 11  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 19  1  1  0  0  0
 10 12  1  0  0  0  0
 13 18  1  0  0  0  0
 14 22  1  0  0  0  0
 14 24  1  6  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 20 23  1  0  0  0  0
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 22 25  1  0  0  0  0
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 27 30  1  0  0  0  0
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 29 32  1  0  0  0  0
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 34 35  1  0  0  0  0
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 37 38  1  0  0  0  0
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 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
M  END
Download

3D MOL for HMDB0006728 (CE(24:1(15Z)))

HMDB0006728
     RDKit          3D
CE(24:1(15Z))
143146  0  0  0  0  0  0  0  0999 V2000
   16.7846   -0.2549   -0.9647 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5994   -1.7453   -0.7985 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2288   -2.1327    0.6240 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9336   -1.4504    1.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7866   -1.8200    0.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5315   -1.1184    0.5290 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0511   -1.4338    1.9274 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7729   -0.6010    2.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1058    0.8173    2.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5871    1.5933    1.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6081    1.1635    0.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2312    1.3712   -1.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3587    0.9934   -2.4206 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1287    1.8712   -2.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2279    1.5459   -3.6020 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6558    0.1908   -3.6231 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7166   -0.2596   -2.5974 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3980    0.3048   -2.4189 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0520    1.6608   -2.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4029    2.2871   -0.8094 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0461    1.8101    0.5166 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6164    1.6664    0.8900 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7944    0.6531    0.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3748    0.7298    0.7021 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1092    1.5812    1.5691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6097   -0.0886    0.2397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9494   -0.0489    0.6532 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8020    0.3401   -0.5481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2047    0.6448   -0.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8334   -0.5972    0.4769 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8823   -1.6643   -0.6046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9572   -1.0303    1.5843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4229   -1.2161    2.7936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8472   -1.0287    3.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1038    0.0671   -0.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4842    0.4691    0.3084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0321   -0.6598    1.1004 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -8.1161   -0.8896    2.3213 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.9136   -1.9616    3.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3729   -1.5605    2.7523 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2831   -0.3477    1.8592 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.4865   -0.0146    1.0808 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.6198    0.2559    2.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9591   -0.9950    0.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2044   -0.4778   -0.5989 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0136    0.8138   -1.3278 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2937    1.2667   -2.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7292    0.1973   -3.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4345    1.4716   -1.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4866   -1.2810    1.2755 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6120   -0.0263   -1.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8634    0.1495   -1.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9376    0.2858   -0.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5997   -2.2107   -1.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8598   -2.1007   -1.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0117   -1.7062    1.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1800   -3.2294    0.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6695   -1.7248    2.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0832   -0.3667    0.9786 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9960   -1.5054   -0.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6012   -2.9161    0.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7315   -1.4002   -0.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6380   -0.0126    0.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8710   -2.5042    2.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8296   -1.1179    2.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9193   -0.9823    1.6042 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5424   -0.7691    3.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8489    1.2175    2.7412 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8913    2.6425    1.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7235    1.8612    0.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2790    0.1295    0.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6139    2.4126   -1.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1526    0.7167   -1.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9046    1.1769   -3.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1158   -0.0892   -2.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4691    2.9134   -2.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5863    1.8228   -1.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5885    2.3993   -3.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9644    1.5803   -4.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5597   -0.5109   -3.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2679    0.0311   -4.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6417   -1.3945   -2.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2670   -0.1821   -1.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8144    0.0905   -3.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7849   -0.3899   -1.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9693    1.8457   -2.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4968    2.3799   -2.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5198    2.5088   -0.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0179    3.3854   -0.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4778    2.5144    1.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5354    0.8406    0.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1356    2.6904    0.8676 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6261    1.3707    1.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8247    0.7523   -0.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0006728 (CE(24:1(15Z)))


  Mrv1652303262014162D          

 57 60  0  0  1  0            999 V2000
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   17.4389  -12.4988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   22.5980  -12.0392    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.8836  -12.4517    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.1691  -12.0392    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   26.5694   -8.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0128  -13.3117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.0714  -10.8540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 23  1  1  1  0  0  0
  1 28  1  0  0  0  0
  2 28  2  0  0  0  0
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 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
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 43 44  1  0  0  0  0
 44 45  2  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
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0006728

> <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)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@H](C)CCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C51H90O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-31-49(52)53-44-36-38-50(5)43(40-44)32-33-45-47-35-34-46(42(4)30-28-29-41(2)3)51(47,6)39-37-48(45)50/h14-15,32,41-42,44-48H,7-13,16-31,33-40H2,1-6H3/b15-14-/t42-,44+,45+,46-,47+,48+,50+,51-/m1/s1

> <INCHI_KEY>
PUKCXSHDVCMMAN-FYGHJIOESA-N

> <FORMULA>
C51H90O2

> <MOLECULAR_WEIGHT>
735.2591

> <EXACT_MASS>
734.694082124

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
143

> <JCHEM_AVERAGE_POLARIZABILITY>
100.63242765990543

> <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 (15Z)-tetracos-15-enoate

> <ALOGPS_LOGP>
11.19

> <JCHEM_LOGP>
17.228570596333334

> <ALOGPS_LOGS>
-8.01

> <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>
232.13249999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
28

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.14e-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 (15Z)-tetracos-15-enoate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0006728 (CE(24:1(15Z)))

HMDB0006728
     RDKit          3D
CE(24:1(15Z))
143146  0  0  0  0  0  0  0  0999 V2000
   16.7846   -0.2549   -0.9647 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5994   -1.7453   -0.7985 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2288   -2.1327    0.6240 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9336   -1.4504    1.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7866   -1.8200    0.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5315   -1.1184    0.5290 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0511   -1.4338    1.9274 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7729   -0.6010    2.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1058    0.8173    2.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5871    1.5933    1.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
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PDB for HMDB0006728 (CE(24:1(15Z)))

HEADER    PROTEIN                                 26-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAR-20         0                                  
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HETATM   26  C   UNK     0      47.611 -16.901   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      48.089 -15.437   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      32.547 -24.859   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      31.221 -25.624   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      47.061 -14.291   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      49.596 -15.120   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      29.891 -24.849   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      28.554 -25.614   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      27.223 -24.838   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      25.886 -25.604   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      24.555 -24.828   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      23.219 -25.593   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      21.888 -24.818   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      20.552 -25.583   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      19.221 -24.808   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      17.896 -25.573   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      16.576 -24.798   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      15.239 -25.563   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      13.909 -24.788   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      12.572 -24.748   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      11.242 -25.523   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       9.905 -24.758   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       8.573 -25.533   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       7.237 -24.768   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       5.906 -25.543   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       4.570 -24.778   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       3.250 -25.553   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       1.914 -24.788   0.000  0.00  0.00           C+0
HETATM   54  H   UNK     0      42.322 -23.775   0.000  0.00  0.00           H+0
HETATM   55  H   UNK     0      40.782 -21.784   0.000  0.00  0.00           H+0
HETATM   56  H   UNK     0      39.443 -23.975   0.000  0.00  0.00           H+0
HETATM   57  H   UNK     0      44.933 -20.261   0.000  0.00  0.00           H+0
CONECT    1   23   28                                                       
CONECT    2   28                                                            
CONECT    3    4    7    8   15                                             
CONECT    4    3    5   10   54                                             
CONECT    5    4    6   13   55                                             
CONECT    6    5    9   11   56                                             
CONECT    7    3   12   14   57                                             
CONECT    8    3   11                                                       
CONECT    9    6   16   17   19                                             
CONECT   10    4   12                                                       
CONECT   11    6    8                                                       
CONECT   12    7   10                                                       
CONECT   13    5   18                                                       
CONECT   14    7   22   24                                                  
CONECT   15    3                                                            
CONECT   16    9   18   20                                                  
CONECT   17    9   21                                                       
CONECT   18   13   16                                                       
CONECT   19    9                                                            
CONECT   20   16   23                                                       
CONECT   21   17   23                                                       
CONECT   22   14   25                                                       
CONECT   23    1   20   21                                                  
CONECT   24   14                                                            
CONECT   25   22   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   30   31                                                  
CONECT   28    1    2   29                                                  
CONECT   29   28   32                                                       
CONECT   30   27                                                            
CONECT   31   27                                                            
CONECT   32   29   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   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52                                                            
CONECT   54    4                                                            
CONECT   55    5                                                            
CONECT   56    6                                                            
CONECT   57    7                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  120    0
END
Download

3D PDB for HMDB0006728 (CE(24:1(15Z)))

COMPND    HMDB0006728
HETATM    1  C1  UNL     1      16.785  -0.255  -0.965  1.00  0.00           C  
HETATM    2  C2  UNL     1      16.599  -1.745  -0.798  1.00  0.00           C  
HETATM    3  C3  UNL     1      16.229  -2.133   0.624  1.00  0.00           C  
HETATM    4  C4  UNL     1      14.934  -1.450   1.022  1.00  0.00           C  
HETATM    5  C5  UNL     1      13.787  -1.820   0.124  1.00  0.00           C  
HETATM    6  C6  UNL     1      12.531  -1.118   0.529  1.00  0.00           C  
HETATM    7  C7  UNL     1      12.051  -1.434   1.927  1.00  0.00           C  
HETATM    8  C8  UNL     1      10.773  -0.601   2.139  1.00  0.00           C  
HETATM    9  C9  UNL     1      11.106   0.817   2.007  1.00  0.00           C  
HETATM   10  C10 UNL     1      10.587   1.593   1.101  1.00  0.00           C  
HETATM   11  C11 UNL     1       9.608   1.163   0.098  1.00  0.00           C  
HETATM   12  C12 UNL     1      10.231   1.371  -1.260  1.00  0.00           C  
HETATM   13  C13 UNL     1       9.359   0.993  -2.421  1.00  0.00           C  
HETATM   14  C14 UNL     1       8.129   1.871  -2.425  1.00  0.00           C  
HETATM   15  C15 UNL     1       7.228   1.546  -3.602  1.00  0.00           C  
HETATM   16  C16 UNL     1       6.656   0.191  -3.623  1.00  0.00           C  
HETATM   17  C17 UNL     1       5.717  -0.260  -2.597  1.00  0.00           C  
HETATM   18  C18 UNL     1       4.398   0.305  -2.419  1.00  0.00           C  
HETATM   19  C19 UNL     1       4.052   1.661  -2.064  1.00  0.00           C  
HETATM   20  C20 UNL     1       4.403   2.287  -0.809  1.00  0.00           C  
HETATM   21  C21 UNL     1       4.046   1.810   0.517  1.00  0.00           C  
HETATM   22  C22 UNL     1       2.616   1.666   0.890  1.00  0.00           C  
HETATM   23  C23 UNL     1       1.794   0.653   0.198  1.00  0.00           C  
HETATM   24  C24 UNL     1       0.375   0.730   0.702  1.00  0.00           C  
HETATM   25  O1  UNL     1       0.109   1.581   1.569  1.00  0.00           O  
HETATM   26  O2  UNL     1      -0.610  -0.089   0.240  1.00  0.00           O  
HETATM   27  C25 UNL     1      -1.949  -0.049   0.653  1.00  0.00           C  
HETATM   28  C26 UNL     1      -2.802   0.340  -0.548  1.00  0.00           C  
HETATM   29  C27 UNL     1      -4.205   0.645  -0.141  1.00  0.00           C  
HETATM   30  C28 UNL     1      -4.833  -0.597   0.477  1.00  0.00           C  
HETATM   31  C29 UNL     1      -4.882  -1.664  -0.605  1.00  0.00           C  
HETATM   32  C30 UNL     1      -3.957  -1.030   1.584  1.00  0.00           C  
HETATM   33  C31 UNL     1      -4.423  -1.216   2.794  1.00  0.00           C  
HETATM   34  C32 UNL     1      -5.847  -1.029   3.216  1.00  0.00           C  
HETATM   35  C33 UNL     1      -6.735  -1.231   1.960  1.00  0.00           C  
HETATM   36  C34 UNL     1      -6.187  -0.242   0.979  1.00  0.00           C  
HETATM   37  C35 UNL     1      -7.104   0.067  -0.179  1.00  0.00           C  
HETATM   38  C36 UNL     1      -8.484   0.469   0.308  1.00  0.00           C  
HETATM   39  C37 UNL     1      -9.032  -0.660   1.100  1.00  0.00           C  
HETATM   40  C38 UNL     1      -9.054  -1.948   0.345  1.00  0.00           C  
HETATM   41  C39 UNL     1      -8.116  -0.890   2.321  1.00  0.00           C  
HETATM   42  C40 UNL     1      -8.914  -1.962   3.023  1.00  0.00           C  
HETATM   43  C41 UNL     1     -10.373  -1.560   2.752  1.00  0.00           C  
HETATM   44  C42 UNL     1     -10.283  -0.348   1.859  1.00  0.00           C  
HETATM   45  C43 UNL     1     -11.487  -0.015   1.081  1.00  0.00           C  
HETATM   46  C44 UNL     1     -12.620   0.256   2.067  1.00  0.00           C  
HETATM   47  C45 UNL     1     -11.959  -0.995   0.079  1.00  0.00           C  
HETATM   48  C46 UNL     1     -13.204  -0.478  -0.599  1.00  0.00           C  
HETATM   49  C47 UNL     1     -13.014   0.814  -1.328  1.00  0.00           C  
HETATM   50  C48 UNL     1     -14.294   1.267  -2.013  1.00  0.00           C  
HETATM   51  C49 UNL     1     -14.729   0.197  -3.025  1.00  0.00           C  
HETATM   52  C50 UNL     1     -15.435   1.472  -1.073  1.00  0.00           C  
HETATM   53  C51 UNL     1      -2.487  -1.281   1.275  1.00  0.00           C  
HETATM   54  H1  UNL     1      17.612  -0.026  -1.697  1.00  0.00           H  
HETATM   55  H2  UNL     1      15.863   0.149  -1.447  1.00  0.00           H  
HETATM   56  H3  UNL     1      16.938   0.286  -0.024  1.00  0.00           H  
HETATM   57  H4  UNL     1      17.600  -2.211  -1.015  1.00  0.00           H  
HETATM   58  H5  UNL     1      15.860  -2.101  -1.541  1.00  0.00           H  
HETATM   59  H6  UNL     1      17.012  -1.706   1.277  1.00  0.00           H  
HETATM   60  H7  UNL     1      16.180  -3.229   0.675  1.00  0.00           H  
HETATM   61  H8  UNL     1      14.669  -1.725   2.067  1.00  0.00           H  
HETATM   62  H9  UNL     1      15.083  -0.367   0.979  1.00  0.00           H  
HETATM   63  H10 UNL     1      13.996  -1.505  -0.933  1.00  0.00           H  
HETATM   64  H11 UNL     1      13.601  -2.916   0.093  1.00  0.00           H  
HETATM   65  H12 UNL     1      11.731  -1.400  -0.186  1.00  0.00           H  
HETATM   66  H13 UNL     1      12.638  -0.013   0.441  1.00  0.00           H  
HETATM   67  H14 UNL     1      11.871  -2.504   2.033  1.00  0.00           H  
HETATM   68  H15 UNL     1      12.830  -1.118   2.646  1.00  0.00           H  
HETATM   69  H16 UNL     1       9.919  -0.982   1.604  1.00  0.00           H  
HETATM   70  H17 UNL     1      10.542  -0.769   3.237  1.00  0.00           H  
HETATM   71  H18 UNL     1      11.849   1.217   2.741  1.00  0.00           H  
HETATM   72  H19 UNL     1      10.891   2.642   1.069  1.00  0.00           H  
HETATM   73  H20 UNL     1       8.723   1.861   0.157  1.00  0.00           H  
HETATM   74  H21 UNL     1       9.279   0.129   0.142  1.00  0.00           H  
HETATM   75  H22 UNL     1      10.614   2.413  -1.344  1.00  0.00           H  
HETATM   76  H23 UNL     1      11.153   0.717  -1.268  1.00  0.00           H  
HETATM   77  H24 UNL     1       9.905   1.177  -3.373  1.00  0.00           H  
HETATM   78  H25 UNL     1       9.116  -0.089  -2.432  1.00  0.00           H  
HETATM   79  H26 UNL     1       8.469   2.913  -2.560  1.00  0.00           H  
HETATM   80  H27 UNL     1       7.586   1.823  -1.466  1.00  0.00           H  
HETATM   81  H28 UNL     1       6.588   2.399  -3.787  1.00  0.00           H  
HETATM   82  H29 UNL     1       7.964   1.580  -4.492  1.00  0.00           H  
HETATM   83  H30 UNL     1       7.560  -0.511  -3.647  1.00  0.00           H  
HETATM   84  H31 UNL     1       6.268   0.031  -4.682  1.00  0.00           H  
HETATM   85  H32 UNL     1       5.642  -1.395  -2.682  1.00  0.00           H  
HETATM   86  H33 UNL     1       6.267  -0.182  -1.598  1.00  0.00           H  
HETATM   87  H34 UNL     1       3.814   0.091  -3.392  1.00  0.00           H  
HETATM   88  H35 UNL     1       3.785  -0.390  -1.722  1.00  0.00           H  
HETATM   89  H36 UNL     1       2.969   1.846  -2.313  1.00  0.00           H  
HETATM   90  H37 UNL     1       4.497   2.380  -2.889  1.00  0.00           H  
HETATM   91  H38 UNL     1       5.520   2.509  -0.801  1.00  0.00           H  
HETATM   92  H39 UNL     1       4.018   3.385  -0.844  1.00  0.00           H  
HETATM   93  H40 UNL     1       4.478   2.514   1.317  1.00  0.00           H  
HETATM   94  H41 UNL     1       4.535   0.841   0.816  1.00  0.00           H  
HETATM   95  H42 UNL     1       2.136   2.690   0.868  1.00  0.00           H  
HETATM   96  H43 UNL     1       2.626   1.371   1.997  1.00  0.00           H  
HETATM   97  H44 UNL     1       1.825   0.752  -0.882  1.00  0.00           H  
HETATM   98  H45 UNL     1       2.134  -0.393   0.421  1.00  0.00           H  
HETATM   99  H46 UNL     1      -2.047   0.769   1.395  1.00  0.00           H  
HETATM  100  H47 UNL     1      -2.742  -0.439  -1.316  1.00  0.00           H  
HETATM  101  H48 UNL     1      -2.351   1.266  -0.983  1.00  0.00           H  
HETATM  102  H49 UNL     1      -4.229   1.458   0.583  1.00  0.00           H  
HETATM  103  H50 UNL     1      -4.748   0.938  -1.069  1.00  0.00           H  
HETATM  104  H51 UNL     1      -5.621  -2.463  -0.358  1.00  0.00           H  
HETATM  105  H52 UNL     1      -5.256  -1.191  -1.552  1.00  0.00           H  
HETATM  106  H53 UNL     1      -3.880  -2.062  -0.846  1.00  0.00           H  
HETATM  107  H54 UNL     1      -3.733  -1.533   3.571  1.00  0.00           H  
HETATM  108  H55 UNL     1      -6.127  -1.743   4.008  1.00  0.00           H  
HETATM  109  H56 UNL     1      -5.955  -0.007   3.611  1.00  0.00           H  
HETATM  110  H57 UNL     1      -6.528  -2.283   1.680  1.00  0.00           H  
HETATM  111  H58 UNL     1      -6.080   0.726   1.540  1.00  0.00           H  
HETATM  112  H59 UNL     1      -6.701   0.984  -0.674  1.00  0.00           H  
HETATM  113  H60 UNL     1      -7.139  -0.717  -0.941  1.00  0.00           H  
HETATM  114  H61 UNL     1      -8.371   1.379   0.923  1.00  0.00           H  
HETATM  115  H62 UNL     1      -9.111   0.627  -0.590  1.00  0.00           H  
HETATM  116  H63 UNL     1      -8.167  -2.585   0.598  1.00  0.00           H  
HETATM  117  H64 UNL     1      -9.923  -2.583   0.593  1.00  0.00           H  
HETATM  118  H65 UNL     1      -8.959  -1.814  -0.769  1.00  0.00           H  
HETATM  119  H66 UNL     1      -8.123   0.020   2.942  1.00  0.00           H  
HETATM  120  H67 UNL     1      -8.689  -1.968   4.114  1.00  0.00           H  
HETATM  121  H68 UNL     1      -8.713  -2.976   2.653  1.00  0.00           H  
HETATM  122  H69 UNL     1     -10.955  -2.382   2.337  1.00  0.00           H  
HETATM  123  H70 UNL     1     -10.814  -1.310   3.741  1.00  0.00           H  
HETATM  124  H71 UNL     1     -10.014   0.501   2.555  1.00  0.00           H  
HETATM  125  H72 UNL     1     -11.298   0.997   0.609  1.00  0.00           H  
HETATM  126  H73 UNL     1     -13.393   0.901   1.634  1.00  0.00           H  
HETATM  127  H74 UNL     1     -12.173   0.814   2.914  1.00  0.00           H  
HETATM  128  H75 UNL     1     -13.013  -0.683   2.485  1.00  0.00           H  
HETATM  129  H76 UNL     1     -11.229  -1.149  -0.748  1.00  0.00           H  
HETATM  130  H77 UNL     1     -12.234  -1.939   0.585  1.00  0.00           H  
HETATM  131  H78 UNL     1     -13.550  -1.302  -1.281  1.00  0.00           H  
HETATM  132  H79 UNL     1     -14.044  -0.349   0.123  1.00  0.00           H  
HETATM  133  H80 UNL     1     -12.229   0.776  -2.099  1.00  0.00           H  
HETATM  134  H81 UNL     1     -12.780   1.623  -0.591  1.00  0.00           H  
HETATM  135  H82 UNL     1     -14.126   2.190  -2.596  1.00  0.00           H  
HETATM  136  H83 UNL     1     -13.800  -0.168  -3.534  1.00  0.00           H  
HETATM  137  H84 UNL     1     -15.444   0.639  -3.716  1.00  0.00           H  
HETATM  138  H85 UNL     1     -15.162  -0.633  -2.418  1.00  0.00           H  
HETATM  139  H86 UNL     1     -15.210   2.192  -0.279  1.00  0.00           H  
HETATM  140  H87 UNL     1     -16.281   1.875  -1.679  1.00  0.00           H  
HETATM  141  H88 UNL     1     -15.794   0.490  -0.669  1.00  0.00           H  
HETATM  142  H89 UNL     1      -2.490  -2.177   0.622  1.00  0.00           H  
HETATM  143  H90 UNL     1      -2.015  -1.481   2.259  1.00  0.00           H  
CONECT    1    2   54   55   56
CONECT    2    3   57   58
CONECT    3    4   59   60
CONECT    4    5   61   62
CONECT    5    6   63   64
CONECT    6    7   65   66
CONECT    7    8   67   68
CONECT    8    9   69   70
CONECT    9   10   10   71
CONECT   10   11   72
CONECT   11   12   73   74
CONECT   12   13   75   76
CONECT   13   14   77   78
CONECT   14   15   79   80
CONECT   15   16   81   82
CONECT   16   17   83   84
CONECT   17   18   85   86
CONECT   18   19   87   88
CONECT   19   20   89   90
CONECT   20   21   91   92
CONECT   21   22   93   94
CONECT   22   23   95   96
CONECT   23   24   97   98
CONECT   24   25   25   26
CONECT   26   27
CONECT   27   28   53   99
CONECT   28   29  100  101
CONECT   29   30  102  103
CONECT   30   31   32   36
CONECT   31  104  105  106
CONECT   32   33   33   53
CONECT   33   34  107
CONECT   34   35  108  109
CONECT   35   36   41  110
CONECT   36   37  111
CONECT   37   38  112  113
CONECT   38   39  114  115
CONECT   39   40   41   44
CONECT   40  116  117  118
CONECT   41   42  119
CONECT   42   43  120  121
CONECT   43   44  122  123
CONECT   44   45  124
CONECT   45   46   47  125
CONECT   46  126  127  128
CONECT   47   48  129  130
CONECT   48   49  131  132
CONECT   49   50  133  134
CONECT   50   51   52  135
CONECT   51  136  137  138
CONECT   52  139  140  141
CONECT   53  142  143
END
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SMILES for HMDB0006728 (CE(24:1(15Z)))

[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)CCCCCCCCCCCCC\C=C/CCCCCCCC)[C@H](C)CCCC(C)C
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INCHI for HMDB0006728 (CE(24:1(15Z)))

InChI=1S/C51H90O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-31-49(52)53-44-36-38-50(5)43(40-44)32-33-45-47-35-34-46(42(4)30-28-29-41(2)3)51(47,6)39-37-48(45)50/h14-15,32,41-42,44-48H,7-13,16-31,33-40H2,1-6H3/b15-14-/t42-,44+,45+,46-,47+,48+,50+,51-/m1/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
24:1 Cholesterol esterHMDB
Cholest-5-en-3beta-yl (15Z-tetracosenoateHMDB
Cholest-5-en-3beta-yl (15Z-tetracosenoate)HMDB
Cholest-5-en-3beta-yl (15Z-tetracosenoic acidHMDB
Cholesteryl nervonic acidHMDB
Cholesterol 1-nervonoateHMDB
24:1(15Z) Cholesterol esterHMDB
Cholesterol ester(24:1/0:0)HMDB
Cholesteryl 1-nervonoateHMDB
CE(24:1)HMDB
CE(24:1/0:0)HMDB
Cholesterol ester(24:1)HMDB
Cholesteryl 1-(15Z-tetracosanoate)HMDB
1-Nervonoyl-cholesterolHMDB
Cholesterol 1-nervonoic acidHMDB
Cholesterol 1-(15Z-tetracosanoic acid)HMDB
Cholesterol 1-(15Z-tetracosanoate)HMDB
Cholesteryl 1-(15Z-tetracosanoic acid)HMDB
1-(15Z-Tetracosanoyl)-cholesterolHMDB
Cholesteryl 1-nervonoic acidHMDB
CE(24:1(15Z))Lipid Annotator
(1S,2R,5S,10S,11S,14R,15R)-2,15-Dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl (15Z)-tetracos-15-enoic acidGenerator
Cholesteryl 15-tetracosenoateMeSH
Cholesteryl nervonateMeSH
Chemical FormulaC51H90O2
Average Molecular Weight735.2591
Monoisotopic Molecular Weight734.694082124
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 (15Z)-tetracos-15-enoate
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 (15Z)-tetracos-15-enoate
CAS Registry Number60758-73-8
SMILES
CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@]23[H])C1
InChI Identifier
InChI=1S/C51H90O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-31-49(52)53-44-36-38-50(5)43(40-44)32-33-45-47-35-34-46(42(4)30-28-29-41(2)3)51(47,6)39-37-48(45)50/h14-15,32,41-42,44-48H,7-13,16-31,33-40H2,1-6H3/b15-14-/t42-,44+,45+,46-,47+,48+,50+,51-/m1/s1
InChI KeyPUKCXSHDVCMMAN-FYGHJIOESA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cholesteryl esters. Cholesteryl esters are compounds containing an esterified cholestane moiety.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassSteroid esters
Direct ParentCholesteryl 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 FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Health effect
Disposition
Biological locationSource
ProcessNot Available
Role
Industrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility7.1e-06 g/LALOGPS
logP11.19ALOGPS
logP17.23ChemAxon
logS-8ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count28ChemAxon
Refractivity232.13 m³·mol⁻¹ChemAxon
Polarizability100.63 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-319.23730932474
DeepCCS[M+Na]+293.00930932474
AllCCS[M+H]+274.232859911
AllCCS[M+H-H2O]+274.132859911
AllCCS[M+NH4]+274.432859911
AllCCS[M+Na]+274.432859911
AllCCS[M-H]-235.332859911
AllCCS[M+Na-2H]-242.832859911
AllCCS[M+HCOO]-250.932859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
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, 2022.6.65 minutes32390414
Predicted by Siyang on May 30, 202256.84 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.5 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid6800.8 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid1688.5 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid645.3 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid809.3 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid1403.6 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid2639.4 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid2156.1 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)152.3 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid5098.7 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid1466.2 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid4392.6 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid1896.7 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid1175.2 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate1052.2 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA1395.1 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water11.7 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
CE(24:1(15Z))CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@]23[H])C14598.4Standard polar33892256
CE(24:1(15Z))CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@]23[H])C15512.7Standard non polar33892256
CE(24:1(15Z))CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@]23[H])C15324.3Semi standard non polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CE(24:1(15Z)) 10V, Positive-QTOFsplash10-000i-1009002600-9d682dff9878edb14b072017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CE(24:1(15Z)) 20V, Positive-QTOFsplash10-05ts-2109002000-75ce5a7114200ce9a9212017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CE(24:1(15Z)) 40V, Positive-QTOFsplash10-0adi-3109011000-32a423e507a1e9bacc8b2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CE(24:1(15Z)) 10V, Negative-QTOFsplash10-001i-0006000900-ee0f4056fa6d713a07b12017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CE(24:1(15Z)) 20V, Negative-QTOFsplash10-000i-0009000200-4a7223d49d992c772e612017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CE(24:1(15Z)) 40V, Negative-QTOFsplash10-014u-2009000000-1cd08d987b36c5f423df2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CE(24:1(15Z)) 10V, Positive-QTOFsplash10-00kr-4019003700-1d207d43b691ddc29b702021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CE(24:1(15Z)) 20V, Positive-QTOFsplash10-0a5c-9112011100-ec555fcbb57b597d15052021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CE(24:1(15Z)) 40V, Positive-QTOFsplash10-0a5c-9100000000-09662d0bbaf6e15585b92021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CE(24:1(15Z)) 10V, Negative-QTOFsplash10-001i-0001000900-4166e9b914301c1ff4ef2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CE(24:1(15Z)) 20V, Negative-QTOFsplash10-001i-0007000900-cef6799a5d47b1b0bdcd2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CE(24:1(15Z)) 40V, Negative-QTOFsplash10-0541-6209303400-ffee5e8dccf09b719fcd2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB024044
KNApSAcK IDNot Available
Chemspider ID23621210
KEGG Compound IDC02530
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53477888
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. Oda E, Hatada K, Kimura J, Aizawa Y, Thanikachalam PV, Watanabe K: Relationships between serum unsaturated fatty acids and coronary risk factors: negative relations between nervonic acid and obesity-related risk factors. Int Heart J. 2005 Nov;46(6):975-85. [PubMed:16394593 ]
  2. Sala-Vila A, Castellote AI, Campoy C, Rivero M, Rodriguez-Palmero M, Lopez-Sabater MC: The source of long-chain PUFA in formula supplements does not affect the fatty acid composition of plasma lipids in full-term infants. J Nutr. 2004 Apr;134(4):868-73. [PubMed:15051839 ]
  3. Powell TL, Jansson T, Illsley NP, Wennergren M, Korotkova M, Strandvik B: Composition and permeability of syncytiotrophoblast plasma membranes in pregnancies complicated by intrauterine growth restriction. Biochim Biophys Acta. 1999 Aug 20;1420(1-2):86-94. [PubMed:10446293 ]

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