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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:25:07 UTC

Update Date

2022-03-07 02:54:51 UTC

HMDB ID

HMDB0036293

Secondary Accession Numbers

HMDB36293

Metabolite Identification

Common Name

Cholesteryl ferulate

Description

Cholesteryl ferulate belongs to the class of organic compounds known as cholesteryl esters. Cholesteryl esters are compounds containing an esterified cholestane moiety. Cholesteryl ferulate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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


  Mrv0541 02241215522D          

 41 45  0  0  0  0            999 V2000
   -1.2060    0.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2060   -0.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4924   -0.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2201   -0.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2201    0.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4924    0.9213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9336   -0.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6460   -0.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6460    0.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9336    0.9213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3570    0.9213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3570    1.7423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6460    2.1521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9336    1.7423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1367    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6166    1.3325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1367    1.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9211   -0.7274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2201    1.3325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3570    2.5674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3499    2.7916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6348    3.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0650    3.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7801    2.7916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4951    3.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    2.7916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9254    3.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    1.9665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6362   -0.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6362    0.5101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3513   -0.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0664   -0.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7815   -0.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4966   -0.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2103   -0.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2103   -1.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4966   -1.9665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7815   -1.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9254   -1.9665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4966   -2.7916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7815   -3.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 18  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 19  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 21  1  0  0  0  0
 18 29  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 38  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
 36 39  1  0  0  0  0
 37 38  2  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
M  END

HMDB0036293
     RDKit          3D
Cholesteryl ferulate
 95 99  0  0  0  0  0  0  0  0999 V2000
   13.2224    0.3524    1.7341 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2394    0.4904    0.3306 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0769    0.4907   -0.4363 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8885    0.3508    0.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6975    0.3465   -0.5193 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4346    0.1941    0.1815 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2819    0.1918   -0.4472 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0325    0.0338    0.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0947   -0.0995    1.5521 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8038    0.0267   -0.2838 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5647   -0.1271    0.4324 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9151   -1.3430   -0.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4647   -1.5125    0.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1857   -2.0131    1.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8975   -0.6601   -0.5643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8950    0.7874   -0.3844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1422    1.3635   -1.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4233    0.8210   -0.5015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5671    1.1160    0.9747 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5458    1.6099   -1.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2480   -1.1269   -1.8572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1652   -0.0351   -1.9092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3973   -0.4780   -0.6986 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8127    1.1460    0.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8096    0.4865   -1.8805 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0229    0.6291   -2.5465 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1692    0.6292   -1.7953 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4233    0.7679   -2.3929 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5056    1.1168    2.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2263    0.3032   -1.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8840   -0.2359    1.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0864   -1.4101   -1.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5028   -2.2278    0.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9164   -1.7758   -0.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9728   -2.4676   -0.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1534   -2.5202   -0.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.8544   -1.0133   -0.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1849   -0.9032   -1.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.5874    1.3526   -2.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1240   -0.7351   -2.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8629   -1.9750   -2.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5839    0.9623   -1.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5319   -0.1393   -2.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1895   -1.5774   -0.9287 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1675    1.6951   -0.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9939    1.7907    1.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9140    0.4877   -2.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0529    0.7364   -3.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4658    0.8665   -3.3840 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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 41 95  1  0
M  END


  Mrv0541 02241215522D          

 41 45  0  0  0  0            999 V2000
   -1.2060    0.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2060   -0.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4924   -0.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2201   -0.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2201    0.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4924    0.9213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9336   -0.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6460   -0.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6460    0.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9336    0.9213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3570    0.9213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3570    1.7423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6460    2.1521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9336    1.7423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1367    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6166    1.3325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1367    1.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9211   -0.7274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2201    1.3325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3570    2.5674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3499    2.7916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6348    3.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0650    3.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7801    2.7916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4951    3.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    2.7916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9254    3.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    1.9665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6362   -0.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6362    0.5101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3513   -0.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0664   -0.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7815   -0.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4966   -0.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2103   -0.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2103   -1.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4966   -1.9665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7815   -1.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9254   -1.9665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4966   -2.7916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7815   -3.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 18  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 19  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 21  1  0  0  0  0
 18 29  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 38  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
 36 39  1  0  0  0  0
 37 38  2  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036293

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(\C=C\C(=O)OC2CCC3(C)C4CCC5(C)C(CCC5C4CC=C3C2)C(C)CCCC(C)C)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C37H54O4/c1-24(2)8-7-9-25(3)30-14-15-31-29-13-12-27-23-28(18-20-36(27,4)32(29)19-21-37(30,31)5)41-35(39)17-11-26-10-16-33(38)34(22-26)40-6/h10-12,16-17,22,24-25,28-32,38H,7-9,13-15,18-21,23H2,1-6H3/b17-11+

> <INCHI_KEY>
CPBQNAKTSMCPNH-GZTJUZNOSA-N

> <FORMULA>
C37H54O4

> <MOLECULAR_WEIGHT>
562.8223

> <EXACT_MASS>
562.402210216

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
69.23769480173561

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
8.27

> <JCHEM_LOGP>
9.685543161333332

> <ALOGPS_LOGS>
-7.74

> <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>
168.62829999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.03e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[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

$$$$

HMDB0036293
     RDKit          3D
Cholesteryl ferulate
 95 99  0  0  0  0  0  0  0  0999 V2000
   13.2224    0.3524    1.7341 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2394    0.4904    0.3306 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0769    0.4907   -0.4363 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8885    0.3508    0.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6975    0.3465   -0.5193 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4346    0.1941    0.1815 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2819    0.1918   -0.4472 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0325    0.0338    0.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0947   -0.0995    1.5521 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8038    0.0267   -0.2838 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5647   -0.1271    0.4324 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9151   -1.3430   -0.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4647   -1.5125    0.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5532    1.7773   -0.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6113   -0.3350    0.9377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2896   -1.6248    1.2346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7533   -1.4163    1.4846 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4416   -1.4305   -0.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8440   -1.5314   -0.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1857   -2.0131    1.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8975   -0.6601   -0.5643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8950    0.7874   -0.3844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1422    1.3635   -1.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.5458    1.6099   -1.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2480   -1.1269   -1.8572 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8127    1.1460    0.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8096    0.4865   -1.8805 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0229    0.6291   -2.5465 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1692    0.6292   -1.7953 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4233    0.7679   -2.3929 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.8500   -0.6658    2.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8357    0.2431    1.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4676    0.0776    1.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2263    0.3032   -1.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8840   -0.2359    1.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0864   -1.4101   -1.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5028   -2.2278    0.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9164   -1.7758   -0.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3288   -2.4256    0.7755 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9005    0.4491    2.6517 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5164   -0.5788    3.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0164   -1.3388    2.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9775    2.6785   -0.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3540    2.1803    0.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2308    1.9759   -1.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3883   -0.2687   -1.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8330    0.3717    1.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8669   -1.9819    2.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0554   -2.4356    0.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8359   -0.8921    2.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1975   -2.4539    1.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0794    1.0629    1.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9299    1.5262    0.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7681    0.7515    1.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9728   -2.4676   -0.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1534   -2.5202   -0.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2377   -2.3766    1.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1194   -1.2033    2.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5612   -2.8388    1.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8544   -1.0133   -0.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1849   -0.9032   -1.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9660    1.1234    0.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0621    1.3452   -0.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1755    2.4692   -0.9312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1325    1.1734   -2.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5501   -0.2322   -0.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.6488    1.2522    1.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0529    0.7364   -3.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4658    0.8665   -3.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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 41 95  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      -2.251   0.952   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.251  -0.588   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.919  -1.358   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.411  -0.588   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.411   0.952   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.919   1.720   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.743  -1.358   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.073  -0.588   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.073   0.952   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.743   1.720   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.400   1.720   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.400   3.252   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.073   4.017   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.743   3.252   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.855   1.247   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.751   2.487   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.855   3.722   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -3.586  -1.358   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.411   2.487   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.400   4.792   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.253   5.211   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.918   5.981   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.588   5.981   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.923   5.211   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.258   5.981   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.592   5.211   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.927   5.981   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.592   3.671   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.921  -0.588   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -4.921   0.952   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -6.256  -1.358   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -7.591  -0.588   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -8.925  -1.358   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -10.260  -0.588   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -11.593  -1.358   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -11.593  -2.901   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -10.260  -3.671   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -8.925  -2.901   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0     -12.927  -3.671   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0     -10.260  -5.211   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -8.925  -5.981   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   18                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10   19                                             
CONECT    6    1    5                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    5    9   14                                                  
CONECT   11    9   12   15                                                  
CONECT   12   11   13   17   20                                             
CONECT   13   12   14                                                       
CONECT   14   10   13                                                       
CONECT   15   11   16                                                       
CONECT   16   15   17                                                       
CONECT   17   12   16   21                                                  
CONECT   18    2   29                                                       
CONECT   19    5                                                            
CONECT   20   12                                                            
CONECT   21   17   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   18   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   39                                                  
CONECT   37   36   38   40                                                  
CONECT   38   33   37                                                       
CONECT   39   36                                                            
CONECT   40   37   41                                                       
CONECT   41   40                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   90    0
END

COMPND    HMDB0036293
HETATM    1  C1  UNL     1      13.222   0.352   1.734  1.00  0.00           C  
HETATM    2  O1  UNL     1      13.239   0.490   0.331  1.00  0.00           O  
HETATM    3  C2  UNL     1      12.077   0.491  -0.436  1.00  0.00           C  
HETATM    4  C3  UNL     1      10.889   0.351   0.217  1.00  0.00           C  
HETATM    5  C4  UNL     1       9.698   0.347  -0.519  1.00  0.00           C  
HETATM    6  C5  UNL     1       8.435   0.194   0.182  1.00  0.00           C  
HETATM    7  C6  UNL     1       7.282   0.192  -0.447  1.00  0.00           C  
HETATM    8  C7  UNL     1       6.033   0.034   0.311  1.00  0.00           C  
HETATM    9  O2  UNL     1       6.095  -0.100   1.552  1.00  0.00           O  
HETATM   10  O3  UNL     1       4.804   0.027  -0.284  1.00  0.00           O  
HETATM   11  C8  UNL     1       3.565  -0.127   0.432  1.00  0.00           C  
HETATM   12  C9  UNL     1       2.915  -1.343  -0.124  1.00  0.00           C  
HETATM   13  C10 UNL     1       1.465  -1.512   0.118  1.00  0.00           C  
HETATM   14  C11 UNL     1       0.882  -0.374   0.884  1.00  0.00           C  
HETATM   15  C12 UNL     1       1.378  -0.463   2.316  1.00  0.00           C  
HETATM   16  C13 UNL     1       1.339   0.894   0.239  1.00  0.00           C  
HETATM   17  C14 UNL     1       0.553   1.777  -0.356  1.00  0.00           C  
HETATM   18  C15 UNL     1      -0.948   1.609  -0.462  1.00  0.00           C  
HETATM   19  C16 UNL     1      -1.133   0.132  -0.402  1.00  0.00           C  
HETATM   20  C17 UNL     1      -0.611  -0.335   0.938  1.00  0.00           C  
HETATM   21  C18 UNL     1      -1.290  -1.625   1.235  1.00  0.00           C  
HETATM   22  C19 UNL     1      -2.753  -1.416   1.485  1.00  0.00           C  
HETATM   23  C20 UNL     1      -3.459  -0.599   0.385  1.00  0.00           C  
HETATM   24  C21 UNL     1      -3.869   0.724   0.865  1.00  0.00           C  
HETATM   25  C22 UNL     1      -4.442  -1.430  -0.369  1.00  0.00           C  
HETATM   26  C23 UNL     1      -5.844  -1.531  -0.024  1.00  0.00           C  
HETATM   27  C24 UNL     1      -6.186  -2.013   1.362  1.00  0.00           C  
HETATM   28  C25 UNL     1      -6.897  -0.660  -0.564  1.00  0.00           C  
HETATM   29  C26 UNL     1      -6.895   0.787  -0.384  1.00  0.00           C  
HETATM   30  C27 UNL     1      -8.142   1.363  -1.069  1.00  0.00           C  
HETATM   31  C28 UNL     1      -9.423   0.821  -0.501  1.00  0.00           C  
HETATM   32  C29 UNL     1      -9.567   1.116   0.975  1.00  0.00           C  
HETATM   33  C30 UNL     1     -10.546   1.610  -1.206  1.00  0.00           C  
HETATM   34  C31 UNL     1      -4.248  -1.127  -1.857  1.00  0.00           C  
HETATM   35  C32 UNL     1      -3.165  -0.035  -1.909  1.00  0.00           C  
HETATM   36  C33 UNL     1      -2.397  -0.478  -0.699  1.00  0.00           C  
HETATM   37  C34 UNL     1       2.813   1.146   0.288  1.00  0.00           C  
HETATM   38  C35 UNL     1       9.810   0.486  -1.881  1.00  0.00           C  
HETATM   39  C36 UNL     1      11.023   0.629  -2.547  1.00  0.00           C  
HETATM   40  C37 UNL     1      12.169   0.629  -1.795  1.00  0.00           C  
HETATM   41  O4  UNL     1      13.423   0.768  -2.393  1.00  0.00           O  
HETATM   42  H1  UNL     1      12.506   1.117   2.128  1.00  0.00           H  
HETATM   43  H2  UNL     1      14.243   0.535   2.115  1.00  0.00           H  
HETATM   44  H3  UNL     1      12.850  -0.666   2.042  1.00  0.00           H  
HETATM   45  H4  UNL     1      10.836   0.243   1.291  1.00  0.00           H  
HETATM   46  H5  UNL     1       8.468   0.078   1.287  1.00  0.00           H  
HETATM   47  H6  UNL     1       7.226   0.303  -1.508  1.00  0.00           H  
HETATM   48  H7  UNL     1       3.884  -0.236   1.503  1.00  0.00           H  
HETATM   49  H8  UNL     1       3.086  -1.410  -1.241  1.00  0.00           H  
HETATM   50  H9  UNL     1       3.503  -2.228   0.268  1.00  0.00           H  
HETATM   51  H10 UNL     1       0.916  -1.776  -0.811  1.00  0.00           H  
HETATM   52  H11 UNL     1       1.329  -2.426   0.776  1.00  0.00           H  
HETATM   53  H12 UNL     1       1.901   0.449   2.652  1.00  0.00           H  
HETATM   54  H13 UNL     1       0.516  -0.579   3.038  1.00  0.00           H  
HETATM   55  H14 UNL     1       2.016  -1.339   2.502  1.00  0.00           H  
HETATM   56  H15 UNL     1       0.977   2.679  -0.800  1.00  0.00           H  
HETATM   57  H16 UNL     1      -1.354   2.180   0.384  1.00  0.00           H  
HETATM   58  H17 UNL     1      -1.231   1.976  -1.450  1.00  0.00           H  
HETATM   59  H18 UNL     1      -0.388  -0.269  -1.165  1.00  0.00           H  
HETATM   60  H19 UNL     1      -0.833   0.372   1.766  1.00  0.00           H  
HETATM   61  H20 UNL     1      -0.867  -1.982   2.221  1.00  0.00           H  
HETATM   62  H21 UNL     1      -1.055  -2.436   0.524  1.00  0.00           H  
HETATM   63  H22 UNL     1      -2.836  -0.892   2.467  1.00  0.00           H  
HETATM   64  H23 UNL     1      -3.198  -2.454   1.531  1.00  0.00           H  
HETATM   65  H24 UNL     1      -3.079   1.063   1.608  1.00  0.00           H  
HETATM   66  H25 UNL     1      -3.930   1.526   0.136  1.00  0.00           H  
HETATM   67  H26 UNL     1      -4.768   0.751   1.505  1.00  0.00           H  
HETATM   68  H27 UNL     1      -3.973  -2.468  -0.276  1.00  0.00           H  
HETATM   69  H28 UNL     1      -6.153  -2.520  -0.617  1.00  0.00           H  
HETATM   70  H29 UNL     1      -7.238  -2.377   1.434  1.00  0.00           H  
HETATM   71  H30 UNL     1      -6.119  -1.203   2.121  1.00  0.00           H  
HETATM   72  H31 UNL     1      -5.561  -2.839   1.713  1.00  0.00           H  
HETATM   73  H32 UNL     1      -7.854  -1.013  -0.045  1.00  0.00           H  
HETATM   74  H33 UNL     1      -7.185  -0.903  -1.645  1.00  0.00           H  
HETATM   75  H34 UNL     1      -6.966   1.123   0.654  1.00  0.00           H  
HETATM   76  H35 UNL     1      -6.062   1.345  -0.859  1.00  0.00           H  
HETATM   77  H36 UNL     1      -8.176   2.469  -0.931  1.00  0.00           H  
HETATM   78  H37 UNL     1      -8.132   1.173  -2.153  1.00  0.00           H  
HETATM   79  H38 UNL     1      -9.550  -0.232  -0.731  1.00  0.00           H  
HETATM   80  H39 UNL     1      -9.041   2.011   1.307  1.00  0.00           H  
HETATM   81  H40 UNL     1      -9.249   0.198   1.543  1.00  0.00           H  
HETATM   82  H41 UNL     1     -10.649   1.252   1.188  1.00  0.00           H  
HETATM   83  H42 UNL     1     -10.303   2.685  -1.116  1.00  0.00           H  
HETATM   84  H43 UNL     1     -11.510   1.450  -0.685  1.00  0.00           H  
HETATM   85  H44 UNL     1     -10.587   1.353  -2.269  1.00  0.00           H  
HETATM   86  H45 UNL     1      -5.124  -0.735  -2.340  1.00  0.00           H  
HETATM   87  H46 UNL     1      -3.863  -1.975  -2.436  1.00  0.00           H  
HETATM   88  H47 UNL     1      -3.584   0.962  -1.856  1.00  0.00           H  
HETATM   89  H48 UNL     1      -2.532  -0.139  -2.810  1.00  0.00           H  
HETATM   90  H49 UNL     1      -2.189  -1.577  -0.929  1.00  0.00           H  
HETATM   91  H50 UNL     1       3.168   1.695  -0.596  1.00  0.00           H  
HETATM   92  H51 UNL     1       2.994   1.791   1.171  1.00  0.00           H  
HETATM   93  H52 UNL     1       8.914   0.488  -2.486  1.00  0.00           H  
HETATM   94  H53 UNL     1      11.053   0.736  -3.630  1.00  0.00           H  
HETATM   95  H54 UNL     1      13.466   0.866  -3.384  1.00  0.00           H  
CONECT    1    2   42   43   44
CONECT    2    3
CONECT    3    4    4   40
CONECT    4    5   45
CONECT    5    6   38   38
CONECT    6    7    7   46
CONECT    7    8   47
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   12   37   48
CONECT   12   13   49   50
CONECT   13   14   51   52
CONECT   14   15   16   20
CONECT   15   53   54   55
CONECT   16   17   17   37
CONECT   17   18   56
CONECT   18   19   57   58
CONECT   19   20   36   59
CONECT   20   21   60
CONECT   21   22   61   62
CONECT   22   23   63   64
CONECT   23   24   25   36
CONECT   24   65   66   67
CONECT   25   26   34   68
CONECT   26   27   28   69
CONECT   27   70   71   72
CONECT   28   29   73   74
CONECT   29   30   75   76
CONECT   30   31   77   78
CONECT   31   32   33   79
CONECT   32   80   81   82
CONECT   33   83   84   85
CONECT   34   35   86   87
CONECT   35   36   88   89
CONECT   36   90
CONECT   37   91   92
CONECT   38   39   93
CONECT   39   40   40   94
CONECT   40   41
CONECT   41   95
END

HMDB0036293
     RDKit          3D
Cholesteryl ferulate
 95 99  0  0  0  0  0  0  0  0999 V2000
   13.2224    0.3524    1.7341 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2394    0.4904    0.3306 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0769    0.4907   -0.4363 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8885    0.3508    0.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6975    0.3465   -0.5193 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4346    0.1941    0.1815 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2819    0.1918   -0.4472 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0325    0.0338    0.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0947   -0.0995    1.5521 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8038    0.0267   -0.2838 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5647   -0.1271    0.4324 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9151   -1.3430   -0.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4647   -1.5125    0.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8820   -0.3741    0.8839 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3780   -0.4628    2.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3389    0.8944    0.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5532    1.7773   -0.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9479    1.6091   -0.4615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1333    0.1324   -0.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6113   -0.3350    0.9377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2896   -1.6248    1.2346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7533   -1.4163    1.4846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4590   -0.5992    0.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8692    0.7243    0.8650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4416   -1.4305   -0.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8440   -1.5314   -0.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1857   -2.0131    1.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8975   -0.6601   -0.5643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8950    0.7874   -0.3844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1422    1.3635   -1.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4233    0.8210   -0.5015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5671    1.1160    0.9747 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5458    1.6099   -1.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2480   -1.1269   -1.8572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1652   -0.0351   -1.9092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3973   -0.4780   -0.6986 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8127    1.1460    0.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8096    0.4865   -1.8805 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0229    0.6291   -2.5465 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1692    0.6292   -1.7953 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4233    0.7679   -2.3929 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5056    1.1168    2.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2427    0.5353    2.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8500   -0.6658    2.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8357    0.2431    1.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4676    0.0776    1.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2263    0.3032   -1.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8840   -0.2359    1.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0864   -1.4101   -1.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5028   -2.2278    0.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9164   -1.7758   -0.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1534   -2.5202   -0.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2377   -2.3766    1.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1194   -1.2033    2.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5612   -2.8388    1.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8544   -1.0133   -0.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1849   -0.9032   -1.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9660    1.1234    0.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0621    1.3452   -0.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1755    2.4692   -0.9312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1325    1.1734   -2.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5501   -0.2322   -0.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0415    2.0112    1.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2494    0.1977    1.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6488    1.2522    1.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3026    2.6848   -1.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5100    1.4500   -0.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5874    1.3526   -2.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1240   -0.7351   -2.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8629   -1.9750   -2.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5839    0.9623   -1.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5319   -0.1393   -2.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1895   -1.5774   -0.9287 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1675    1.6951   -0.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9939    1.7907    1.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9140    0.4877   -2.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0529    0.7364   -3.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4658    0.8665   -3.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Cholesteryl ferulic acid	Generator
2,15-Dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid	Generator

Chemical Formula

C₃₇H₅₄O₄

Average Molecular Weight

562.8223

Monoisotopic Molecular Weight

562.402210216

IUPAC Name

2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Traditional Name

2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

CAS Registry Number

164453-91-2

SMILES

COC1=CC(\C=C\C(=O)OC2CCC3(C)C4CCC5(C)C(CCC5C4CC=C3C2)C(C)CCCC(C)C)=CC=C1O

InChI Identifier

InChI=1S/C37H54O4/c1-24(2)8-7-9-25(3)30-14-15-31-29-13-12-27-23-28(18-20-36(27,4)32(29)19-21-37(30,31)5)41-35(39)17-11-26-10-16-33(38)34(22-26)40-6/h10-12,16-17,22,24-25,28-32,38H,7-9,13-15,18-21,23H2,1-6H3/b17-11+

InChI Key

CPBQNAKTSMCPNH-GZTJUZNOSA-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

Not Available

Substituents

Not Available

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0036293)
Cell membrane (HMDB: HMDB0036293)

Biofluid or Excreta

Urine (HMDB: HMDB0036293)

Tissue substructure

Hepatic tissue (HMDB: HMDB0036293)

Cellular substructure

Extracellular (HMDB: HMDB0036293)
Membrane (HMDB: HMDB0036293)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036293)

Source

Endogenous

Endogenous (HMDB: HMDB0036293)

Plant

Poaceae (HMDB: HMDB0036293)

Animal

Animal (HMDB: HMDB0036293)

Exogenous

Food

Food (HMDB: HMDB0036293)

Cereal and cereal product

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Cereals and cereal products (FooDB: FOOD00858)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0036293)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0036293)

Cellular process

Cell signaling (HMDB: HMDB0036293)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0036293)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0036293)

Nutrient

Nutrient (HMDB: HMDB0036293)

Molecular messenger

Signaling molecule (HMDB: HMDB0036293)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036293)

Emulsifier (HMDB: HMDB0036293)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	165 - 166 °C	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
Water Solubility	1.0e-05 g/L	ALOGPS
logP	8.27	ALOGPS
logP	9.69	ChemAxon
logS	-7.7	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	168.63 m³·mol⁻¹	ChemAxon
Polarizability	69.24 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
DeepCCS	[M+H]+	236.47	30932474
DeepCCS	[M-H]-	234.074	30932474
DeepCCS	[M-2H]-	266.958	30932474
DeepCCS	[M+Na]+	242.383	30932474
AllCCS	[M+H]+	244.0	32859911
AllCCS	[M+H-H2O]+	242.9	32859911
AllCCS	[M+NH4]+	245.0	32859911
AllCCS	[M+Na]+	245.3	32859911
AllCCS	[M-H]-	225.6	32859911
AllCCS	[M+Na-2H]-	229.2	32859911
AllCCS	[M+HCOO]-	233.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cholesteryl ferulate	COC1=CC(\C=C\C(=O)OC2CCC3(C)C4CCC5(C)C(CCC5C4CC=C3C2)C(C)CCCC(C)C)=CC=C1O	4615.8	Standard polar	33892256
Cholesteryl ferulate	COC1=CC(\C=C\C(=O)OC2CCC3(C)C4CCC5(C)C(CCC5C4CC=C3C2)C(C)CCCC(C)C)=CC=C1O	4204.6	Standard non polar	33892256
Cholesteryl ferulate	COC1=CC(\C=C\C(=O)OC2CCC3(C)C4CCC5(C)C(CCC5C4CC=C3C2)C(C)CCCC(C)C)=CC=C1O	4587.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cholesteryl ferulate,1TMS,isomer #1	COC1=CC(/C=C/C(=O)OC2CCC3(C)C(=CCC4C3CCC3(C)C(C(C)CCCC(C)C)CCC43)C2)=CC=C1O[Si](C)(C)C	4576.6	Semi standard non polar	33892256
Cholesteryl ferulate,1TBDMS,isomer #1	COC1=CC(/C=C/C(=O)OC2CCC3(C)C(=CCC4C3CCC3(C)C(C(C)CCCC(C)C)CCC43)C2)=CC=C1O[Si](C)(C)C(C)(C)C	4814.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Cholesteryl ferulate GC-MS (Non-derivatized) - 70eV, Positive	splash10-004m-1309150000-84e753ca0e0bb2b22793	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cholesteryl ferulate GC-MS (1 TMS) - 70eV, Positive	splash10-06fv-2019016000-c08e862c68501d52a4bb	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cholesteryl ferulate GC-MS ("Cholesteryl ferulate,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cholesteryl ferulate GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cholesteryl ferulate 10V, Positive-QTOF	splash10-03fr-0505190000-5030b3305d766d4ab37d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cholesteryl ferulate 20V, Positive-QTOF	splash10-004r-2709110000-fb6e1196775143649feb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cholesteryl ferulate 40V, Positive-QTOF	splash10-0a6r-2209000000-15cb14f282407bc0d4e6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cholesteryl ferulate 10V, Negative-QTOF	splash10-03di-0204090000-55b49640eb7d5a53eb12	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cholesteryl ferulate 20V, Negative-QTOF	splash10-000i-0709240000-2d4330c4248b6ae2a6f8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cholesteryl ferulate 40V, Negative-QTOF	splash10-0170-1409000000-9d5839a90277ac432f72	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cholesteryl ferulate 10V, Positive-QTOF	splash10-03di-1001190000-ed2c3d6eef859762a232	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cholesteryl ferulate 20V, Positive-QTOF	splash10-0nb9-9144420000-2c79e16b35fe65a1cc82	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cholesteryl ferulate 40V, Positive-QTOF	splash10-0a4i-7953200000-35b5f3f0f6841f73c3cd	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cholesteryl ferulate 10V, Negative-QTOF	splash10-03di-0000090000-665c37b4d9e659cc87dc	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cholesteryl ferulate 20V, Negative-QTOF	splash10-000i-0904430000-223a8e5bf3d4131fdd18	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cholesteryl ferulate 40V, Negative-QTOF	splash10-0a4i-1701390000-45770c76d015b22ef5e1	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

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

FDB015159

KNApSAcK ID

Not Available

Chemspider ID

15842133

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

22375086

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

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Cholesteryl ferulate (HMDB0036293)

MOL for HMDB0036293 (Cholesteryl ferulate)

3D MOL for HMDB0036293 (Cholesteryl ferulate)

3D SDF for HMDB0036293 (Cholesteryl ferulate)

3D-SDF for HMDB0036293 (Cholesteryl ferulate)

PDB for HMDB0036293 (Cholesteryl ferulate)

3D PDB for HMDB0036293 (Cholesteryl ferulate)

SMILES for HMDB0036293 (Cholesteryl ferulate)

INCHI for HMDB0036293 (Cholesteryl ferulate)

Structure for HMDB0036293 (Cholesteryl ferulate)

3D Structure for HMDB0036293 (Cholesteryl ferulate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra