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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-22 16:42:22 UTC

Update Date

2021-09-22 16:42:22 UTC

HMDB ID

HMDB0301730

Secondary Accession Numbers

None

Metabolite Identification

Common Name

24-Methylcholesterol ferulate

Description

24-methylcholesterol ferulate is a member of the class of compounds known as steroid esters. Steroid esters are compounds containing a steroid moiety which bears a carboxylic acid ester group. 24-methylcholesterol ferulate is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 24-methylcholesterol ferulate can be found in corn, which makes 24-methylcholesterol ferulate a potential biomarker for the consumption of this food product.

Structure

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


  Mrv0541 02241212092D          

 42 46  0  0  0  0            999 V2000
    2.2849    0.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5704    0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5704   -0.4529    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2849   -0.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9993   -0.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9993    0.3721    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7138    0.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7138   -0.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4283   -0.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4283    0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4283    2.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7138    1.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8572    2.0221    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5716    1.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5716    0.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1427    0.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1427    1.6096    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9925    1.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0753    2.4507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8572    2.8471    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1427    3.2596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5717    3.2596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2861    2.8471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0006    3.2596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7151    2.8471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0006    4.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4295    3.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7151    2.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7164   -0.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4309   -0.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4309   -1.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7164   -2.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0020   -1.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0020   -0.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2875   -0.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5730   -0.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1414   -0.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1415    0.3721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8559   -0.8654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1454   -2.1029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7164   -2.9280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0020   -3.3405    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
  5  4  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 16  1  0  0  0  0
  7 10  1  0  0  0  0
 12  7  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 17  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  3 39  1  1  0  0  0
  6 18  1  1  0  0  0
 17 19  1  1  0  0  0
 13 20  1  1  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 31 40  1  0  0  0  0
 32 41  1  0  0  0  0
 41 42  1  0  0  0  0
M  END

HMDB0301730
     RDKit          3D
24-Methylcholesterol ferulate
 98102  0  0  0  0  0  0  0  0999 V2000
   11.6828   -0.0705   -2.9380 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3831   -0.3582   -1.7664 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7457   -0.4625   -0.5307 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3954   -0.2790   -0.4603 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7069   -0.3684    0.7284 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2624   -0.1614    0.7358 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5358   -0.2308    1.8178 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0968   -0.0072    1.7177 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4054   -0.0788    2.7723 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4626    0.2801    0.5090 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0841    0.4718    0.5364 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6113    1.7693   -0.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1516    1.9198    0.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3760    0.7981   -0.4927 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4485    1.0337   -1.9976 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0030   -0.5009   -0.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3597   -1.5624    0.3388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1299   -1.5563    0.5750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6466   -0.5768   -0.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0294    0.7340   -0.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9448    1.8457   -0.4403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1481    1.6526    0.4693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9535    0.4649   -0.0966 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8343    1.1209   -1.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0850   -0.5514   -0.7348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8085   -1.8380   -0.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3522   -1.6027    0.9930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7697   -0.1556    0.9487 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2762   -0.0200    0.8992 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8129   -0.7358    2.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9412   -0.8044   -0.1841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4079   -0.7035   -0.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0773    0.5585   -0.5972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8802    1.7078    0.3267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6109    0.3309   -0.6656 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1085   -0.1774    0.6612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9674   -0.6557   -1.7283 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4759   -0.6299   -0.3456 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4227   -0.6524    1.8677 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7967   -0.8423    1.8166 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4499   -0.7456    0.6130 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8303   -0.9271    0.5006 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1471   -1.0085   -3.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4294    0.1903   -3.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9908    0.7776   -2.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8235   -0.0521   -1.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7299    0.0652   -0.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9785   -0.4498    2.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6516    0.3699    1.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1759    2.6202    0.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8662    1.7567   -1.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8214    2.8675   -0.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9052    2.0230    1.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4847    1.3732   -2.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6857    0.0842   -2.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9343   -2.4813    0.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2332   -1.1677    1.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1133   -0.9102   -1.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0133    0.7885    1.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2946    1.7203   -1.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5244    2.8350   -0.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7579    2.5475    0.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8135    1.3355    1.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.0643    2.4041    0.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8099    2.3795    0.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0505    1.3344   -0.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1224    0.2103    0.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4772    0.1872    1.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1020   -1.2874    0.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0101   -0.4029   -2.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3194   -0.6219   -2.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7900   -0.4215   -1.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9544   -0.7387    2.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3889   -1.0685    2.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3636   -1.1376    1.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
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  8 10  1  0
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 37 91  1  0
 37 92  1  0
 37 93  1  0
 38 94  1  0
 38 95  1  0
 39 96  1  0
 40 97  1  0
 42 98  1  0
M  END


  Mrv0541 02241212092D          

 42 46  0  0  0  0            999 V2000
    2.2849    0.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5704    0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5704   -0.4529    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2849   -0.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9993   -0.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9993    0.3721    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7138    0.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7138   -0.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4283   -0.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4283    0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4283    2.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7138    1.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8572    2.0221    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5716    1.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5716    0.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1427    0.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1427    1.6096    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9925    1.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0753    2.4507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8572    2.8471    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1427    3.2596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5717    3.2596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2861    2.8471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0006    3.2596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7151    2.8471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0006    4.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4295    3.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7151    2.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7164   -0.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4309   -0.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4309   -1.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7164   -2.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0020   -1.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0020   -0.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2875   -0.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5730   -0.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1414   -0.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1415    0.3721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8559   -0.8654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1454   -2.1029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7164   -2.9280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0020   -3.3405    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
  5  4  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 16  1  0  0  0  0
  7 10  1  0  0  0  0
 12  7  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 17  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  3 39  1  1  0  0  0
  6 18  1  1  0  0  0
 17 19  1  1  0  0  0
 13 20  1  1  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 31 40  1  0  0  0  0
 32 41  1  0  0  0  0
 41 42  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0301730

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=CC(\C=C\C(=O)O[C@H]2CC[C@@]3(C)C(=CCC4C5CC[C@H]([C@H](C)CCC(C)C(C)C)[C@@]5(C)CCC34)C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C38H56O4/c1-24(2)25(3)8-9-26(4)31-14-15-32-30-13-12-28-23-29(18-20-37(28,5)33(30)19-21-38(31,32)6)42-36(40)17-11-27-10-16-34(39)35(22-27)41-7/h10-12,16-17,22,24-26,29-33,39H,8-9,13-15,18-21,23H2,1-7H3/b17-11+/t25?,26-,29+,30?,31-,32?,33?,37+,38-/m1/s1

> <INCHI_KEY>
SWIWTAJTJOYCTB-DYYHZVGDSA-N

> <FORMULA>
C38H56O4

> <MOLECULAR_WEIGHT>
576.8488

> <EXACT_MASS>
576.41786028

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
72.26953992662375

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,5S,14R,15R)-14-[(2R)-5,6-dimethylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
7.93

> <JCHEM_LOGP>
9.97256225766667

> <ALOGPS_LOGS>
-7.89

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.867762478436973

> <JCHEM_PKA_STRONGEST_BASIC>
-4.888809985284878

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
173.1769

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.41e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,5S,14R,15R)-14-[(2R)-5,6-dimethylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0301730
     RDKit          3D
24-Methylcholesterol ferulate
 98102  0  0  0  0  0  0  0  0999 V2000
   11.6828   -0.0705   -2.9380 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3831   -0.3582   -1.7664 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7457   -0.4625   -0.5307 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3954   -0.2790   -0.4603 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7069   -0.3684    0.7284 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2624   -0.1614    0.7358 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5358   -0.2308    1.8178 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0968   -0.0072    1.7177 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4054   -0.0788    2.7723 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4626    0.2801    0.5090 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0841    0.4718    0.5364 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6113    1.7693   -0.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1516    1.9198    0.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3760    0.7981   -0.4927 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4485    1.0337   -1.9976 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0030   -0.5009   -0.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3597   -1.5624    0.3388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1299   -1.5563    0.5750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6466   -0.5768   -0.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0294    0.7340   -0.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9448    1.8457   -0.4403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1481    1.6526    0.4693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9535    0.4649   -0.0966 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8343    1.1209   -1.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0850   -0.5514   -0.7348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8085   -1.8380   -0.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3522   -1.6027    0.9930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7697   -0.1556    0.9487 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2762   -0.0200    0.8992 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8129   -0.7358    2.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9412   -0.8044   -0.1841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4079   -0.7035   -0.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0773    0.5585   -0.5972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8802    1.7078    0.3267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6109    0.3309   -0.6656 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1085   -0.1774    0.6612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9674   -0.6557   -1.7283 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4759   -0.6299   -0.3456 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4227   -0.6524    1.8677 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7967   -0.8423    1.8166 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4499   -0.7456    0.6130 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8303   -0.9271    0.5006 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1471   -1.0085   -3.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4294    0.1903   -3.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9908    0.7776   -2.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8235   -0.0521   -1.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7299    0.0652   -0.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9785   -0.4498    2.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6516    0.3699    1.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1759    2.6202    0.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8662    1.7567   -1.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8214    2.8675   -0.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9052    2.0230    1.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4847    1.3732   -2.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2101    1.7563   -2.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6857    0.0842   -2.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9343   -2.4813    0.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4353   -2.5905    0.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2332   -1.1677    1.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1133   -0.9102   -1.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0133    0.7885    1.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2946    1.7203   -1.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5244    2.8350   -0.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7579    2.5475    0.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8135    1.3355    1.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2734    2.0680   -1.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8530    0.5540   -2.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7849    1.4933   -0.7868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2199   -0.4479   -1.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2086   -2.7357   -0.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6747   -2.0415   -1.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5402   -1.7648    1.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1431   -2.3051    1.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5149    0.2335    1.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5449    1.0172    1.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6722   -0.2069    2.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9730   -0.6573    2.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9728   -1.8021    1.9978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7457   -1.9041    0.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5397   -0.6454   -1.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7174   -1.4570   -1.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9312   -1.1338    0.6302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8103    0.8618   -1.6586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8215    1.4123    1.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0643    2.4041    0.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8099    2.3795    0.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0505    1.3344   -0.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.1020   -1.2874    0.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0101   -0.4029   -2.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8835   -1.5785   -0.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9544   -0.7387    2.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3889   -1.0685    2.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3636   -1.1376    1.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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  3  4  2  0
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 21 63  1  0
 22 64  1  0
 22 65  1  0
 24 66  1  0
 24 67  1  0
 24 68  1  0
 25 69  1  0
 26 70  1  0
 26 71  1  0
 27 72  1  0
 27 73  1  0
 28 74  1  1
 29 75  1  1
 30 76  1  0
 30 77  1  0
 30 78  1  0
 31 79  1  0
 31 80  1  0
 32 81  1  0
 32 82  1  0
 33 83  1  0
 34 84  1  0
 34 85  1  0
 34 86  1  0
 35 87  1  0
 36 88  1  0
 36 89  1  0
 36 90  1  0
 37 91  1  0
 37 92  1  0
 37 93  1  0
 38 94  1  0
 38 95  1  0
 39 96  1  0
 40 97  1  0
 42 98  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       4.265   1.465   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.931   0.695   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.931  -0.845   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.265  -1.616   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.599  -0.845   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.599   0.695   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.932   1.465   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.932  -1.616   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.266  -0.845   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.266   0.695   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.266   3.775   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.932   3.005   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.933   3.775   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.267   3.005   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.267   1.465   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.600   1.465   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.600   3.005   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.586   2.416   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.474   4.575   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.933   5.315   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.600   6.085   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.267   6.085   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.601   5.315   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.934   6.085   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      16.268   5.315   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.934   7.625   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      17.602   6.084   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      16.268   3.775   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.071  -0.845   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -6.404  -1.615   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -6.404  -3.155   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.071  -3.926   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.737  -3.155   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.737  -1.615   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.403  -0.845   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.070  -1.615   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.264  -0.845   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       0.264   0.695   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       1.598  -1.615   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -7.738  -3.925   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -5.071  -5.466   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -3.737  -6.236   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   39                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    1    7    5   18                                             
CONECT    7    6   10   12                                                  
CONECT    8    5    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   16    7                                                  
CONECT   11   12   17                                                       
CONECT   12    7   11                                                       
CONECT   13   14   17   20                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   10   15   17                                                  
CONECT   17   11   13   16   19                                             
CONECT   18    6                                                            
CONECT   19   17                                                            
CONECT   20   13   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24   27   28                                                  
CONECT   26   24                                                            
CONECT   27   25                                                            
CONECT   28   25                                                            
CONECT   29   30   34                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   40                                                  
CONECT   32   31   33   41                                                  
CONECT   33   32   34                                                       
CONECT   34   33   29   35                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39    3   37                                                       
CONECT   40   31                                                            
CONECT   41   32   42                                                       
CONECT   42   41                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   92    0
END

COMPND    HMDB0301730
HETATM    1  C1  UNL     1      11.683  -0.070  -2.938  1.00  0.00           C  
HETATM    2  O1  UNL     1      12.383  -0.358  -1.766  1.00  0.00           O  
HETATM    3  C2  UNL     1      11.746  -0.463  -0.531  1.00  0.00           C  
HETATM    4  C3  UNL     1      10.395  -0.279  -0.460  1.00  0.00           C  
HETATM    5  C4  UNL     1       9.707  -0.368   0.728  1.00  0.00           C  
HETATM    6  C5  UNL     1       8.262  -0.161   0.736  1.00  0.00           C  
HETATM    7  C6  UNL     1       7.536  -0.231   1.818  1.00  0.00           C  
HETATM    8  C7  UNL     1       6.097  -0.007   1.718  1.00  0.00           C  
HETATM    9  O2  UNL     1       5.405  -0.079   2.772  1.00  0.00           O  
HETATM   10  O3  UNL     1       5.463   0.280   0.509  1.00  0.00           O  
HETATM   11  C8  UNL     1       4.084   0.472   0.536  1.00  0.00           C  
HETATM   12  C9  UNL     1       3.611   1.769  -0.059  1.00  0.00           C  
HETATM   13  C10 UNL     1       2.152   1.920   0.163  1.00  0.00           C  
HETATM   14  C11 UNL     1       1.376   0.798  -0.493  1.00  0.00           C  
HETATM   15  C12 UNL     1       1.449   1.034  -1.998  1.00  0.00           C  
HETATM   16  C13 UNL     1       2.003  -0.501  -0.137  1.00  0.00           C  
HETATM   17  C14 UNL     1       1.360  -1.562   0.339  1.00  0.00           C  
HETATM   18  C15 UNL     1      -0.130  -1.556   0.575  1.00  0.00           C  
HETATM   19  C16 UNL     1      -0.647  -0.577  -0.462  1.00  0.00           C  
HETATM   20  C17 UNL     1      -0.029   0.734  -0.027  1.00  0.00           C  
HETATM   21  C18 UNL     1      -0.945   1.846  -0.440  1.00  0.00           C  
HETATM   22  C19 UNL     1      -2.148   1.653   0.469  1.00  0.00           C  
HETATM   23  C20 UNL     1      -2.953   0.465  -0.097  1.00  0.00           C  
HETATM   24  C21 UNL     1      -3.834   1.121  -1.147  1.00  0.00           C  
HETATM   25  C22 UNL     1      -2.085  -0.551  -0.735  1.00  0.00           C  
HETATM   26  C23 UNL     1      -2.808  -1.838  -0.407  1.00  0.00           C  
HETATM   27  C24 UNL     1      -3.352  -1.603   0.993  1.00  0.00           C  
HETATM   28  C25 UNL     1      -3.770  -0.156   0.949  1.00  0.00           C  
HETATM   29  C26 UNL     1      -5.276  -0.020   0.899  1.00  0.00           C  
HETATM   30  C27 UNL     1      -5.813  -0.736   2.197  1.00  0.00           C  
HETATM   31  C28 UNL     1      -5.941  -0.804  -0.184  1.00  0.00           C  
HETATM   32  C29 UNL     1      -7.408  -0.704  -0.275  1.00  0.00           C  
HETATM   33  C30 UNL     1      -8.077   0.558  -0.597  1.00  0.00           C  
HETATM   34  C31 UNL     1      -7.880   1.708   0.327  1.00  0.00           C  
HETATM   35  C32 UNL     1      -9.611   0.331  -0.666  1.00  0.00           C  
HETATM   36  C33 UNL     1     -10.109  -0.177   0.661  1.00  0.00           C  
HETATM   37  C34 UNL     1      -9.967  -0.656  -1.728  1.00  0.00           C  
HETATM   38  C35 UNL     1       3.476  -0.630  -0.346  1.00  0.00           C  
HETATM   39  C36 UNL     1      10.423  -0.652   1.868  1.00  0.00           C  
HETATM   40  C37 UNL     1      11.797  -0.842   1.817  1.00  0.00           C  
HETATM   41  C38 UNL     1      12.450  -0.746   0.613  1.00  0.00           C  
HETATM   42  O4  UNL     1      13.830  -0.927   0.501  1.00  0.00           O  
HETATM   43  H1  UNL     1      11.147  -1.008  -3.251  1.00  0.00           H  
HETATM   44  H2  UNL     1      12.429   0.190  -3.720  1.00  0.00           H  
HETATM   45  H3  UNL     1      10.991   0.778  -2.859  1.00  0.00           H  
HETATM   46  H4  UNL     1       9.824  -0.052  -1.375  1.00  0.00           H  
HETATM   47  H5  UNL     1       7.730   0.065  -0.201  1.00  0.00           H  
HETATM   48  H6  UNL     1       7.978  -0.450   2.777  1.00  0.00           H  
HETATM   49  H7  UNL     1       3.652   0.370   1.571  1.00  0.00           H  
HETATM   50  H8  UNL     1       4.176   2.620   0.412  1.00  0.00           H  
HETATM   51  H9  UNL     1       3.866   1.757  -1.122  1.00  0.00           H  
HETATM   52  H10 UNL     1       1.821   2.867  -0.350  1.00  0.00           H  
HETATM   53  H11 UNL     1       1.905   2.023   1.241  1.00  0.00           H  
HETATM   54  H12 UNL     1       0.485   1.373  -2.378  1.00  0.00           H  
HETATM   55  H13 UNL     1       2.210   1.756  -2.295  1.00  0.00           H  
HETATM   56  H14 UNL     1       1.686   0.084  -2.540  1.00  0.00           H  
HETATM   57  H15 UNL     1       1.934  -2.481   0.571  1.00  0.00           H  
HETATM   58  H16 UNL     1      -0.435  -2.590   0.430  1.00  0.00           H  
HETATM   59  H17 UNL     1      -0.233  -1.168   1.607  1.00  0.00           H  
HETATM   60  H18 UNL     1      -0.113  -0.910  -1.411  1.00  0.00           H  
HETATM   61  H19 UNL     1       0.013   0.789   1.106  1.00  0.00           H  
HETATM   62  H20 UNL     1      -1.295   1.720  -1.475  1.00  0.00           H  
HETATM   63  H21 UNL     1      -0.524   2.835  -0.212  1.00  0.00           H  
HETATM   64  H22 UNL     1      -2.758   2.547   0.574  1.00  0.00           H  
HETATM   65  H23 UNL     1      -1.814   1.336   1.476  1.00  0.00           H  
HETATM   66  H24 UNL     1      -3.273   2.068  -1.462  1.00  0.00           H  
HETATM   67  H25 UNL     1      -3.853   0.554  -2.109  1.00  0.00           H  
HETATM   68  H26 UNL     1      -4.785   1.493  -0.787  1.00  0.00           H  
HETATM   69  H27 UNL     1      -2.220  -0.448  -1.856  1.00  0.00           H  
HETATM   70  H28 UNL     1      -2.209  -2.736  -0.400  1.00  0.00           H  
HETATM   71  H29 UNL     1      -3.675  -2.042  -1.063  1.00  0.00           H  
HETATM   72  H30 UNL     1      -2.540  -1.765   1.759  1.00  0.00           H  
HETATM   73  H31 UNL     1      -4.143  -2.305   1.272  1.00  0.00           H  
HETATM   74  H32 UNL     1      -3.515   0.234   1.991  1.00  0.00           H  
HETATM   75  H33 UNL     1      -5.545   1.017   1.023  1.00  0.00           H  
HETATM   76  H34 UNL     1      -6.672  -0.207   2.598  1.00  0.00           H  
HETATM   77  H35 UNL     1      -4.973  -0.657   2.915  1.00  0.00           H  
HETATM   78  H36 UNL     1      -5.973  -1.802   1.998  1.00  0.00           H  
HETATM   79  H37 UNL     1      -5.746  -1.904   0.104  1.00  0.00           H  
HETATM   80  H38 UNL     1      -5.540  -0.645  -1.209  1.00  0.00           H  
HETATM   81  H39 UNL     1      -7.717  -1.457  -1.083  1.00  0.00           H  
HETATM   82  H40 UNL     1      -7.931  -1.134   0.630  1.00  0.00           H  
HETATM   83  H41 UNL     1      -7.810   0.862  -1.659  1.00  0.00           H  
HETATM   84  H42 UNL     1      -7.821   1.412   1.386  1.00  0.00           H  
HETATM   85  H43 UNL     1      -7.064   2.404   0.029  1.00  0.00           H  
HETATM   86  H44 UNL     1      -8.810   2.380   0.212  1.00  0.00           H  
HETATM   87  H45 UNL     1     -10.050   1.334  -0.836  1.00  0.00           H  
HETATM   88  H46 UNL     1     -11.122   0.210   0.829  1.00  0.00           H  
HETATM   89  H47 UNL     1      -9.477   0.187   1.510  1.00  0.00           H  
HETATM   90  H48 UNL     1     -10.102  -1.287   0.674  1.00  0.00           H  
HETATM   91  H49 UNL     1     -11.010  -0.403  -2.077  1.00  0.00           H  
HETATM   92  H50 UNL     1      -9.319  -0.622  -2.611  1.00  0.00           H  
HETATM   93  H51 UNL     1     -10.061  -1.681  -1.307  1.00  0.00           H  
HETATM   94  H52 UNL     1       3.790  -0.421  -1.373  1.00  0.00           H  
HETATM   95  H53 UNL     1       3.883  -1.579  -0.005  1.00  0.00           H  
HETATM   96  H54 UNL     1       9.954  -0.739   2.834  1.00  0.00           H  
HETATM   97  H55 UNL     1      12.389  -1.069   2.704  1.00  0.00           H  
HETATM   98  H56 UNL     1      14.364  -1.138   1.337  1.00  0.00           H  
CONECT    1    2   43   44   45
CONECT    2    3
CONECT    3    4    4   41
CONECT    4    5   46
CONECT    5    6   39   39
CONECT    6    7    7   47
CONECT    7    8   48
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   12   38   49
CONECT   12   13   50   51
CONECT   13   14   52   53
CONECT   14   15   16   20
CONECT   15   54   55   56
CONECT   16   17   17   38
CONECT   17   18   57
CONECT   18   19   58   59
CONECT   19   20   25   60
CONECT   20   21   61
CONECT   21   22   62   63
CONECT   22   23   64   65
CONECT   23   24   25   28
CONECT   24   66   67   68
CONECT   25   26   69
CONECT   26   27   70   71
CONECT   27   28   72   73
CONECT   28   29   74
CONECT   29   30   31   75
CONECT   30   76   77   78
CONECT   31   32   79   80
CONECT   32   33   81   82
CONECT   33   34   35   83
CONECT   34   84   85   86
CONECT   35   36   37   87
CONECT   36   88   89   90
CONECT   37   91   92   93
CONECT   38   94   95
CONECT   39   40   96
CONECT   40   41   41   97
CONECT   41   42
CONECT   42   98
END

HMDB0301730
     RDKit          3D
24-Methylcholesterol ferulate
 98102  0  0  0  0  0  0  0  0999 V2000
   11.6828   -0.0705   -2.9380 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3831   -0.3582   -1.7664 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7457   -0.4625   -0.5307 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3954   -0.2790   -0.4603 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7069   -0.3684    0.7284 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2624   -0.1614    0.7358 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5358   -0.2308    1.8178 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0968   -0.0072    1.7177 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4054   -0.0788    2.7723 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4626    0.2801    0.5090 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0841    0.4718    0.5364 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6113    1.7693   -0.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1516    1.9198    0.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3760    0.7981   -0.4927 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4485    1.0337   -1.9976 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0030   -0.5009   -0.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3597   -1.5624    0.3388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1299   -1.5563    0.5750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6466   -0.5768   -0.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0294    0.7340   -0.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9448    1.8457   -0.4403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1481    1.6526    0.4693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9535    0.4649   -0.0966 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8343    1.1209   -1.1474 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
24-Methylcholesterol ferulic acid	Generator

Chemical Formula

C₃₈H₅₆O₄

Average Molecular Weight

576.8488

Monoisotopic Molecular Weight

576.41786028

IUPAC Name

(2R,5S,14R,15R)-14-[(2R)-5,6-dimethylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Traditional Name

(2R,5S,14R,15R)-14-[(2R)-5,6-dimethylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=CC(\C=C\C(=O)O[C@H]2CC[C@@]3(C)C(=CCC4C5CC[C@H]([C@H](C)CCC(C)C(C)C)[C@@]5(C)CCC34)C2)=C1

InChI Identifier

InChI=1S/C38H56O4/c1-24(2)25(3)8-9-26(4)31-14-15-32-30-13-12-28-23-29(18-20-37(28,5)33(30)19-21-38(31,32)6)42-36(40)17-11-27-10-16-34(39)35(22-27)41-7/h10-12,16-17,22,24-26,29-33,39H,8-9,13-15,18-21,23H2,1-7H3/b17-11+/t25?,26-,29+,30?,31-,32?,33?,37+,38-/m1/s1

InChI Key

SWIWTAJTJOYCTB-DYYHZVGDSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroid esters. Steroid esters are compounds containing a steroid moiety which bears a carboxylic acid ester group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid esters

Direct Parent

Steroid esters

Alternative Parents

Substituents

Steroid ester
Delta-5-steroid
Hydroxycinnamic acid or derivatives
Cinnamic acid or derivatives
Coumaric acid or derivatives
Cinnamic acid ester
Methoxyphenol
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Styrene
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Benzenoid
Monocyclic benzene moiety
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Carboxylic acid derivative
Ether
Monocarboxylic acid or derivatives
Organooxygen compound
Organic oxide
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Cereal and cereal product

Cereal

Corn (FooDB: FOOD00205)

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	7.93	ALOGPS
logP	9.97	ChemAxon
logS	-7.9	ALOGPS
pKa (Strongest Acidic)	9.87	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	55.76 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	173.18 m³·mol⁻¹	ChemAxon
Polarizability	72.27 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	247.715	32859911
AllCCS	[M+H-H2O]+	246.639	32859911
AllCCS	[M+Na]+	248.961	32859911
AllCCS	[M+NH4]+	248.686	32859911
AllCCS	[M-H]-	229.36	32859911
AllCCS	[M+Na-2H]-	233.119	32859911
AllCCS	[M+HCOO]-	237.38	32859911
DeepCCS	[M-2H]-	282.453	30932474
DeepCCS	[M+Na]+	256.573	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Methylcholesterol ferulate 10V, Positive-QTOF	splash10-004i-1503390000-c72c3581076d2b4bcd19	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Methylcholesterol ferulate 20V, Positive-QTOF	splash10-004r-4917320000-43fbf760d88dc4b64fb2	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Methylcholesterol ferulate 40V, Positive-QTOF	splash10-00kr-5149010000-bdcefdc34d8109caac12	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Methylcholesterol ferulate 10V, Negative-QTOF	splash10-004i-0204090000-978a7dadfbfcd16657c8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Methylcholesterol ferulate 20V, Negative-QTOF	splash10-002b-0709140000-878d44c43536f944f7c1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Methylcholesterol ferulate 40V, Negative-QTOF	splash10-001j-1409000000-67e7486000086b06ea9b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Methylcholesterol ferulate 10V, Positive-QTOF	splash10-004i-0100190000-82ba0b02c998cc10be9e	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Methylcholesterol ferulate 20V, Positive-QTOF	splash10-0bu0-9321120000-12f269375f231071e5b5	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Methylcholesterol ferulate 40V, Positive-QTOF	splash10-0540-9641000000-cdee492e655ba82ca090	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Methylcholesterol ferulate 10V, Negative-QTOF	splash10-004i-0001090000-a4d6aad6b6f094546363	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Methylcholesterol ferulate 20V, Negative-QTOF	splash10-00g1-0501290000-f1fc1fd37c2ef9984b22	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Methylcholesterol ferulate 40V, Negative-QTOF	splash10-0fl0-0300190000-f6b37176aa94a7004821	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB000308

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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

Not Available

Showing metabocard for 24-Methylcholesterol ferulate (HMDB0301730)

MOL for HMDB0301730 (24-Methylcholesterol ferulate)

3D MOL for HMDB0301730 (24-Methylcholesterol ferulate)

3D SDF for HMDB0301730 (24-Methylcholesterol ferulate)

3D-SDF for HMDB0301730 (24-Methylcholesterol ferulate)

PDB for HMDB0301730 (24-Methylcholesterol ferulate)

3D PDB for HMDB0301730 (24-Methylcholesterol ferulate)

SMILES for HMDB0301730 (24-Methylcholesterol ferulate)

INCHI for HMDB0301730 (24-Methylcholesterol ferulate)

Structure for HMDB0301730 (24-Methylcholesterol ferulate)

3D Structure for HMDB0301730 (24-Methylcholesterol ferulate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra