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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:10:23 UTC

Update Date

2021-09-26 23:01:31 UTC

HMDB ID

HMDB0250191

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Cholesteryl nervonate

Description

Cholesteryl nervonate belongs to the class of organic compounds known as cholesteryl esters. Cholesteryl esters are compounds containing an esterified cholestane moiety. Based on a literature review very few articles have been published on Cholesteryl nervonate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Cholesteryl nervonate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Cholesteryl nervonate is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1652309112109102D          

 53 56  0  0  0  0            999 V2000
   -1.4289  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4622  -16.0695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2827  -16.1557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6183  -15.4020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4253  -15.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9773  -15.8436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6802  -14.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4872  -14.2744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7421  -13.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5491  -13.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8040  -12.5336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1011  -13.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7589  -14.5144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  4  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 31 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 30 39  1  0  0  0  0
 39 40  1  0  0  0  0
 27 40  1  0  0  0  0
 35 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 34 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 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
 49 51  1  0  0  0  0
 34 52  1  0  0  0  0
 30 53  1  0  0  0  0
M  END

HMDB0250191
     RDKit          3D
Cholesteryl nervonate
143146  0  0  0  0  0  0  0  0999 V2000
   18.9992   -0.2048    0.7309 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0278   -0.9804   -0.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7342   -1.2270    0.6017 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0264    0.0134    1.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6855    0.8574   -0.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7870    0.1013   -1.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4745    0.9996   -2.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5503    0.3599   -3.2585 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2022    0.1521   -2.7076 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8477    0.5891   -1.5227 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4092    0.2925   -1.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6986    1.5704   -0.8300 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2720    1.5184   -0.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7223    0.8575    0.6935 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8543   -0.6043    0.8618 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1136   -1.1743    2.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6923   -1.3749    2.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6073   -0.4579    1.8188 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2921    0.0270    0.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0848    0.9573    0.5889 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    1.5677   -0.7032 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3024    0.6470   -1.7978 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1737   -0.2575   -1.5179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1279    0.3682   -1.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3370    1.5908   -1.0597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2950   -0.4171   -1.1190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5505    0.1264   -0.8493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2936   -0.4692    0.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4681    0.4236    0.6061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5096    0.4718   -0.4888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9722    1.9248   -0.5624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8750    0.1725   -1.7733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6891   -0.0046   -2.8425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1739    0.1263   -2.5749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4954   -0.8141   -1.3960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6254   -0.4922   -0.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4570   -0.1607    1.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4059   -1.3172    1.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3943   -1.4607    0.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5505   -2.9373   -0.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6706   -0.7370    0.5193 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7337   -1.5922    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2433   -2.3445    2.3262 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9840   -0.9187    1.4952 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7998   -0.1795    0.5008 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0686    0.3241    1.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7976    1.2466    2.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1255    1.7042    2.9867 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0537    2.4596    1.8307 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0113    0.2126   -0.5773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6710    0.4865   -1.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9521   -0.7955   -1.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4375    0.0234   -2.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7925   -0.4468    1.7974 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0196   -0.5973    0.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9403    0.8744    0.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4459   -1.9982   -0.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8390   -0.4081   -1.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0818   -1.8476   -0.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9587   -1.8869    1.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0638   -0.2592    1.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6605    0.6421    1.7150 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1275    1.7912    0.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6027    1.1430   -0.7191 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9505   -0.4006   -0.6869 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4363   -0.7365   -1.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4510    1.2949   -2.7507 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0216    1.9269   -1.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4863    1.0653   -4.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9588   -0.6297   -3.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4655   -0.3957   -3.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4314    1.1617   -0.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9574   -0.3039   -1.8714 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5882   -0.2854   -0.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8469    2.2303   -1.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2628    2.1376    0.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6995    1.0950   -1.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8508    2.6060   -0.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3865    1.2963    1.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7413    1.2654    0.9831 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4376   -1.1131   -0.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9337   -0.9327    0.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4396   -0.5831    2.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6795   -2.1655    2.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4992   -1.9227    3.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4777   -2.3263    1.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6501   -0.8955    2.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7817    0.4894    2.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8621   -0.8964   -0.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0857    0.4279   -0.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4467    1.7944    1.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3130    0.4345    1.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5416    2.1909   -1.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7977    2.2478   -0.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1836    0.0310   -2.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0124    1.2806   -2.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4330   -0.9694   -0.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9750   -0.9774   -2.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4285    1.2227   -0.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6887   -1.4813    0.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6991   -0.5342    1.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8498    0.2347    1.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0203    1.4632    0.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0215    2.0662   -0.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7172    2.3969   -1.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4012    2.5739    0.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3056   -0.2264   -3.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5121    1.1382   -2.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6737   -0.2822   -3.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309112109102D          

 53 56  0  0  0  0            999 V2000
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    1.4289  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0026  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2894  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   19.2907  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 34 52  1  0  0  0  0
 30 53  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250191

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCC=CCCCCCCCCCCCCCC(=O)OC1CCC2(C)C3CCC4(C)C(CCC4C3CC=C2C1)C(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

> <INCHI_KEY>
PUKCXSHDVCMMAN-UHFFFAOYSA-N

> <FORMULA>
C51H90O2

> <MOLECULAR_WEIGHT>
735.279

> <EXACT_MASS>
734.694082138

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
143

> <JCHEM_AVERAGE_POLARIZABILITY>
100.88392075841126

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl 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>
232.13250000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
28

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.14e-06 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250191
     RDKit          3D
Cholesteryl nervonate
143146  0  0  0  0  0  0  0  0999 V2000
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   18.0278   -0.9804   -0.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7342   -1.2270    0.6017 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0264    0.0134    1.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6855    0.8574   -0.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7870    0.1013   -1.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4745    0.9996   -2.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5503    0.3599   -3.2585 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2022    0.1521   -2.7076 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8477    0.5891   -1.5227 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4092    0.2925   -1.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6986    1.5704   -0.8300 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2720    1.5184   -0.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7223    0.8575    0.6935 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8543   -0.6043    0.8618 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1136   -1.1743    2.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6073   -0.4579    1.8188 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2921    0.0270    0.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0848    0.9573    0.5889 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    1.5677   -0.7032 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3024    0.6470   -1.7978 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1737   -0.2575   -1.5179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1279    0.3682   -1.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2950   -0.4171   -1.1190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5505    0.1264   -0.8493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2936   -0.4692    0.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4681    0.4236    0.6061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5096    0.4718   -0.4888 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
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HETATM   49  C   UNK     0      43.958 -24.861   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      44.434 -23.396   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      44.989 -26.005   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      38.750 -27.094   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      34.676 -24.640   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28   40                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   39   53                                             
CONECT   31   30   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   43   52                                             
CONECT   35   34   36   41                                                  
CONECT   36   35   31   37                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   30   40                                                  
CONECT   40   39   27                                                       
CONECT   41   35   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   34   44                                                  
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49                                                            
CONECT   52   34                                                            
CONECT   53   30                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  112    0
END

COMPND    HMDB0250191
HETATM    1  C1  UNL     1      18.999  -0.205   0.731  1.00  0.00           C  
HETATM    2  C2  UNL     1      18.028  -0.980  -0.136  1.00  0.00           C  
HETATM    3  C3  UNL     1      16.734  -1.227   0.602  1.00  0.00           C  
HETATM    4  C4  UNL     1      16.026   0.013   1.026  1.00  0.00           C  
HETATM    5  C5  UNL     1      15.686   0.857  -0.163  1.00  0.00           C  
HETATM    6  C6  UNL     1      14.787   0.101  -1.125  1.00  0.00           C  
HETATM    7  C7  UNL     1      14.475   1.000  -2.284  1.00  0.00           C  
HETATM    8  C8  UNL     1      13.550   0.360  -3.259  1.00  0.00           C  
HETATM    9  C9  UNL     1      12.202   0.152  -2.708  1.00  0.00           C  
HETATM   10  C10 UNL     1      11.848   0.589  -1.523  1.00  0.00           C  
HETATM   11  C11 UNL     1      10.409   0.292  -1.080  1.00  0.00           C  
HETATM   12  C12 UNL     1       9.699   1.570  -0.830  1.00  0.00           C  
HETATM   13  C13 UNL     1       8.272   1.518  -0.491  1.00  0.00           C  
HETATM   14  C14 UNL     1       7.722   0.857   0.694  1.00  0.00           C  
HETATM   15  C15 UNL     1       7.854  -0.604   0.862  1.00  0.00           C  
HETATM   16  C16 UNL     1       7.114  -1.174   2.023  1.00  0.00           C  
HETATM   17  C17 UNL     1       5.692  -1.375   2.069  1.00  0.00           C  
HETATM   18  C18 UNL     1       4.607  -0.458   1.819  1.00  0.00           C  
HETATM   19  C19 UNL     1       4.292   0.027   0.450  1.00  0.00           C  
HETATM   20  C20 UNL     1       3.085   0.957   0.589  1.00  0.00           C  
HETATM   21  C21 UNL     1       2.667   1.568  -0.703  1.00  0.00           C  
HETATM   22  C22 UNL     1       2.302   0.647  -1.798  1.00  0.00           C  
HETATM   23  C23 UNL     1       1.174  -0.258  -1.518  1.00  0.00           C  
HETATM   24  C24 UNL     1      -0.128   0.368  -1.228  1.00  0.00           C  
HETATM   25  O1  UNL     1      -0.337   1.591  -1.060  1.00  0.00           O  
HETATM   26  O2  UNL     1      -1.295  -0.417  -1.119  1.00  0.00           O  
HETATM   27  C25 UNL     1      -2.551   0.126  -0.849  1.00  0.00           C  
HETATM   28  C26 UNL     1      -3.294  -0.469   0.291  1.00  0.00           C  
HETATM   29  C27 UNL     1      -4.468   0.424   0.606  1.00  0.00           C  
HETATM   30  C28 UNL     1      -5.510   0.472  -0.489  1.00  0.00           C  
HETATM   31  C29 UNL     1      -5.972   1.925  -0.562  1.00  0.00           C  
HETATM   32  C30 UNL     1      -4.875   0.173  -1.773  1.00  0.00           C  
HETATM   33  C31 UNL     1      -5.689  -0.005  -2.842  1.00  0.00           C  
HETATM   34  C32 UNL     1      -7.174   0.126  -2.575  1.00  0.00           C  
HETATM   35  C33 UNL     1      -7.495  -0.814  -1.396  1.00  0.00           C  
HETATM   36  C34 UNL     1      -6.625  -0.492  -0.213  1.00  0.00           C  
HETATM   37  C35 UNL     1      -7.457  -0.161   1.007  1.00  0.00           C  
HETATM   38  C36 UNL     1      -8.406  -1.317   1.221  1.00  0.00           C  
HETATM   39  C37 UNL     1      -9.394  -1.461   0.107  1.00  0.00           C  
HETATM   40  C38 UNL     1      -9.550  -2.937  -0.148  1.00  0.00           C  
HETATM   41  C39 UNL     1     -10.671  -0.737   0.519  1.00  0.00           C  
HETATM   42  C40 UNL     1     -11.734  -1.592   1.060  1.00  0.00           C  
HETATM   43  C41 UNL     1     -11.243  -2.345   2.326  1.00  0.00           C  
HETATM   44  C42 UNL     1     -12.984  -0.919   1.495  1.00  0.00           C  
HETATM   45  C43 UNL     1     -13.800  -0.179   0.501  1.00  0.00           C  
HETATM   46  C44 UNL     1     -15.069   0.324   1.211  1.00  0.00           C  
HETATM   47  C45 UNL     1     -14.798   1.247   2.346  1.00  0.00           C  
HETATM   48  C46 UNL     1     -16.126   1.704   2.987  1.00  0.00           C  
HETATM   49  C47 UNL     1     -14.054   2.460   1.831  1.00  0.00           C  
HETATM   50  C48 UNL     1     -11.011   0.213  -0.577  1.00  0.00           C  
HETATM   51  C49 UNL     1      -9.671   0.487  -1.293  1.00  0.00           C  
HETATM   52  C50 UNL     1      -8.952  -0.796  -1.177  1.00  0.00           C  
HETATM   53  C51 UNL     1      -3.437   0.023  -2.072  1.00  0.00           C  
HETATM   54  H1  UNL     1      18.792  -0.447   1.797  1.00  0.00           H  
HETATM   55  H2  UNL     1      20.020  -0.597   0.488  1.00  0.00           H  
HETATM   56  H3  UNL     1      18.940   0.874   0.558  1.00  0.00           H  
HETATM   57  H4  UNL     1      18.446  -1.998  -0.375  1.00  0.00           H  
HETATM   58  H5  UNL     1      17.839  -0.408  -1.054  1.00  0.00           H  
HETATM   59  H6  UNL     1      16.082  -1.848  -0.034  1.00  0.00           H  
HETATM   60  H7  UNL     1      16.959  -1.887   1.500  1.00  0.00           H  
HETATM   61  H8  UNL     1      15.064  -0.259   1.533  1.00  0.00           H  
HETATM   62  H9  UNL     1      16.660   0.642   1.715  1.00  0.00           H  
HETATM   63  H10 UNL     1      15.127   1.791   0.146  1.00  0.00           H  
HETATM   64  H11 UNL     1      16.603   1.143  -0.719  1.00  0.00           H  
HETATM   65  H12 UNL     1      13.950  -0.401  -0.687  1.00  0.00           H  
HETATM   66  H13 UNL     1      15.436  -0.736  -1.571  1.00  0.00           H  
HETATM   67  H14 UNL     1      15.451   1.295  -2.751  1.00  0.00           H  
HETATM   68  H15 UNL     1      14.022   1.927  -1.864  1.00  0.00           H  
HETATM   69  H16 UNL     1      13.486   1.065  -4.139  1.00  0.00           H  
HETATM   70  H17 UNL     1      13.959  -0.630  -3.622  1.00  0.00           H  
HETATM   71  H18 UNL     1      11.465  -0.396  -3.327  1.00  0.00           H  
HETATM   72  H19 UNL     1      12.431   1.162  -0.829  1.00  0.00           H  
HETATM   73  H20 UNL     1       9.957  -0.304  -1.871  1.00  0.00           H  
HETATM   74  H21 UNL     1      10.588  -0.285  -0.141  1.00  0.00           H  
HETATM   75  H22 UNL     1       9.847   2.230  -1.764  1.00  0.00           H  
HETATM   76  H23 UNL     1      10.263   2.138   0.002  1.00  0.00           H  
HETATM   77  H24 UNL     1       7.699   1.095  -1.404  1.00  0.00           H  
HETATM   78  H25 UNL     1       7.851   2.606  -0.532  1.00  0.00           H  
HETATM   79  H26 UNL     1       8.387   1.296   1.597  1.00  0.00           H  
HETATM   80  H27 UNL     1       6.741   1.265   0.983  1.00  0.00           H  
HETATM   81  H28 UNL     1       7.438  -1.113  -0.068  1.00  0.00           H  
HETATM   82  H29 UNL     1       8.934  -0.933   0.916  1.00  0.00           H  
HETATM   83  H30 UNL     1       7.440  -0.583   2.982  1.00  0.00           H  
HETATM   84  H31 UNL     1       7.679  -2.165   2.271  1.00  0.00           H  
HETATM   85  H32 UNL     1       5.499  -1.923   3.101  1.00  0.00           H  
HETATM   86  H33 UNL     1       5.478  -2.326   1.401  1.00  0.00           H  
HETATM   87  H34 UNL     1       3.650  -0.895   2.282  1.00  0.00           H  
HETATM   88  H35 UNL     1       4.782   0.489   2.459  1.00  0.00           H  
HETATM   89  H36 UNL     1       3.862  -0.896  -0.095  1.00  0.00           H  
HETATM   90  H37 UNL     1       5.086   0.428  -0.121  1.00  0.00           H  
HETATM   91  H38 UNL     1       3.447   1.794   1.247  1.00  0.00           H  
HETATM   92  H39 UNL     1       2.313   0.434   1.150  1.00  0.00           H  
HETATM   93  H40 UNL     1       3.542   2.191  -1.066  1.00  0.00           H  
HETATM   94  H41 UNL     1       1.798   2.248  -0.493  1.00  0.00           H  
HETATM   95  H42 UNL     1       3.184   0.031  -2.129  1.00  0.00           H  
HETATM   96  H43 UNL     1       2.012   1.281  -2.680  1.00  0.00           H  
HETATM   97  H44 UNL     1       1.433  -0.969  -0.671  1.00  0.00           H  
HETATM   98  H45 UNL     1       0.975  -0.977  -2.371  1.00  0.00           H  
HETATM   99  H46 UNL     1      -2.428   1.223  -0.682  1.00  0.00           H  
HETATM  100  H47 UNL     1      -3.689  -1.481   0.097  1.00  0.00           H  
HETATM  101  H48 UNL     1      -2.699  -0.534   1.226  1.00  0.00           H  
HETATM  102  H49 UNL     1      -4.850   0.235   1.605  1.00  0.00           H  
HETATM  103  H50 UNL     1      -4.020   1.463   0.661  1.00  0.00           H  
HETATM  104  H51 UNL     1      -7.021   2.066  -0.277  1.00  0.00           H  
HETATM  105  H52 UNL     1      -5.717   2.397  -1.542  1.00  0.00           H  
HETATM  106  H53 UNL     1      -5.401   2.574   0.174  1.00  0.00           H  
HETATM  107  H54 UNL     1      -5.306  -0.226  -3.829  1.00  0.00           H  
HETATM  108  H55 UNL     1      -7.512   1.138  -2.431  1.00  0.00           H  
HETATM  109  H56 UNL     1      -7.674  -0.282  -3.477  1.00  0.00           H  
HETATM  110  H57 UNL     1      -7.219  -1.829  -1.821  1.00  0.00           H  
HETATM  111  H58 UNL     1      -6.106  -1.458   0.077  1.00  0.00           H  
HETATM  112  H59 UNL     1      -6.786  -0.184   1.899  1.00  0.00           H  
HETATM  113  H60 UNL     1      -7.933   0.808   1.011  1.00  0.00           H  
HETATM  114  H61 UNL     1      -8.897  -1.125   2.199  1.00  0.00           H  
HETATM  115  H62 UNL     1      -7.776  -2.226   1.260  1.00  0.00           H  
HETATM  116  H63 UNL     1     -10.554  -3.321  -0.255  1.00  0.00           H  
HETATM  117  H64 UNL     1      -9.082  -3.122  -1.179  1.00  0.00           H  
HETATM  118  H65 UNL     1      -8.891  -3.562   0.503  1.00  0.00           H  
HETATM  119  H66 UNL     1     -10.378  -0.043   1.399  1.00  0.00           H  
HETATM  120  H67 UNL     1     -12.056  -2.422   0.380  1.00  0.00           H  
HETATM  121  H68 UNL     1     -11.032  -1.648   3.140  1.00  0.00           H  
HETATM  122  H69 UNL     1     -12.180  -2.896   2.654  1.00  0.00           H  
HETATM  123  H70 UNL     1     -10.518  -3.114   2.114  1.00  0.00           H  
HETATM  124  H71 UNL     1     -13.700  -1.659   1.986  1.00  0.00           H  
HETATM  125  H72 UNL     1     -12.789  -0.200   2.340  1.00  0.00           H  
HETATM  126  H73 UNL     1     -14.178  -0.831  -0.327  1.00  0.00           H  
HETATM  127  H74 UNL     1     -13.365   0.717   0.061  1.00  0.00           H  
HETATM  128  H75 UNL     1     -15.801   0.707   0.504  1.00  0.00           H  
HETATM  129  H76 UNL     1     -15.513  -0.620   1.652  1.00  0.00           H  
HETATM  130  H77 UNL     1     -14.227   0.833   3.187  1.00  0.00           H  
HETATM  131  H78 UNL     1     -16.897   1.895   2.228  1.00  0.00           H  
HETATM  132  H79 UNL     1     -16.409   0.954   3.741  1.00  0.00           H  
HETATM  133  H80 UNL     1     -15.876   2.629   3.547  1.00  0.00           H  
HETATM  134  H81 UNL     1     -14.432   3.350   2.397  1.00  0.00           H  
HETATM  135  H82 UNL     1     -14.268   2.553   0.749  1.00  0.00           H  
HETATM  136  H83 UNL     1     -12.982   2.317   2.053  1.00  0.00           H  
HETATM  137  H84 UNL     1     -11.714  -0.147  -1.328  1.00  0.00           H  
HETATM  138  H85 UNL     1     -11.257   1.249  -0.176  1.00  0.00           H  
HETATM  139  H86 UNL     1      -9.189   1.378  -0.910  1.00  0.00           H  
HETATM  140  H87 UNL     1      -9.957   0.727  -2.361  1.00  0.00           H  
HETATM  141  H88 UNL     1      -9.408  -1.442  -2.000  1.00  0.00           H  
HETATM  142  H89 UNL     1      -3.203  -0.942  -2.578  1.00  0.00           H  
HETATM  143  H90 UNL     1      -3.180   0.812  -2.808  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   52  110
CONECT   36   37  111
CONECT   37   38  112  113
CONECT   38   39  114  115
CONECT   39   40   41   52
CONECT   40  116  117  118
CONECT   41   42   50  119
CONECT   42   43   44  120
CONECT   43  121  122  123
CONECT   44   45  124  125
CONECT   45   46  126  127
CONECT   46   47  128  129
CONECT   47   48   49  130
CONECT   48  131  132  133
CONECT   49  134  135  136
CONECT   50   51  137  138
CONECT   51   52  139  140
CONECT   52  141
CONECT   53  142  143
END

HMDB0250191
     RDKit          3D
Cholesteryl nervonate
143146  0  0  0  0  0  0  0  0999 V2000
   18.9992   -0.2048    0.7309 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0278   -0.9804   -0.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7342   -1.2270    0.6017 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0264    0.0134    1.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6855    0.8574   -0.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7870    0.1013   -1.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4745    0.9996   -2.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5503    0.3599   -3.2585 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2022    0.1521   -2.7076 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8477    0.5891   -1.5227 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4092    0.2925   -1.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6986    1.5704   -0.8300 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2720    1.5184   -0.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7223    0.8575    0.6935 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8543   -0.6043    0.8618 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1136   -1.1743    2.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6923   -1.3749    2.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6073   -0.4579    1.8188 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2921    0.0270    0.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0848    0.9573    0.5889 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Cholesteryl nervonic acid	Generator
Cholesteryl 15-tetracosenoate	HMDB

Chemical Formula

C₅₁H₉₀O₂

Average Molecular Weight

735.279

Monoisotopic Molecular Weight

734.694082138

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CCCCCCCCC=CCCCCCCCCCCCCCC(=O)OC1CCC2(C)C3CCC4(C)C(CCC4C3CC=C2C1)C(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

InChI Key

PUKCXSHDVCMMAN-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid esters

Direct Parent

Cholesteryl esters

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	11.19	ALOGPS
logP	17.23	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	28	ChemAxon
Refractivity	232.13 m³·mol⁻¹	ChemAxon
Polarizability	100.88 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	288.094	30932474
DeepCCS	[M-H]-	285.698	30932474
DeepCCS	[M-2H]-	318.584	30932474
DeepCCS	[M+Na]+	294.006	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	56.84 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.49 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	6800.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	1688.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	645.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	809.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	1403.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	2639.4 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	2156.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	152.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	5098.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	1466.2 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	4392.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	1896.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	1175.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	1052.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	1395.1 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	11.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cholesteryl nervonate	CCCCCCCCC=CCCCCCCCCCCCCCC(=O)OC1CCC2(C)C3CCC4(C)C(CCC4C3CC=C2C1)C(C)CCCC(C)C	4757.7	Standard polar	33892256
Cholesteryl nervonate	CCCCCCCCC=CCCCCCCCCCCCCCC(=O)OC1CCC2(C)C3CCC4(C)C(CCC4C3CC=C2C1)C(C)CCCC(C)C	5411.6	Standard non polar	33892256
Cholesteryl nervonate	CCCCCCCCC=CCCCCCCCCCCCCCC(=O)OC1CCC2(C)C3CCC4(C)C(CCC4C3CC=C2C1)C(C)CCCC(C)C	5202.2	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cholesteryl nervonate 10V, Positive-QTOF	splash10-00kr-3029002500-97264c4a8dd93a9420d9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cholesteryl nervonate 20V, Positive-QTOF	splash10-0apl-9012000000-d21877784ec2cc084de8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cholesteryl nervonate 40V, Positive-QTOF	splash10-0536-9100000000-bffb72d32f50d335b00c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cholesteryl nervonate 10V, Negative-QTOF	splash10-001i-0002000900-d47c2ea1ca34471aae11	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cholesteryl nervonate 20V, Negative-QTOF	splash10-001i-0005000900-eac72a37e3dc8230c7fd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cholesteryl nervonate 40V, Negative-QTOF	splash10-0bua-6109415500-8f065c3862b38dd48875	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

3273410

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4057801

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Cholesteryl nervonate (HMDB0250191)

MOL for HMDB0250191 (Cholesteryl nervonate)

3D MOL for HMDB0250191 (Cholesteryl nervonate)

3D SDF for HMDB0250191 (Cholesteryl nervonate)

3D-SDF for HMDB0250191 (Cholesteryl nervonate)

PDB for HMDB0250191 (Cholesteryl nervonate)

3D PDB for HMDB0250191 (Cholesteryl nervonate)

SMILES for HMDB0250191 (Cholesteryl nervonate)

INCHI for HMDB0250191 (Cholesteryl nervonate)

Structure for HMDB0250191 (Cholesteryl nervonate)

3D Structure for HMDB0250191 (Cholesteryl nervonate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra