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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:24:21 UTC

Update Date

2022-03-07 02:54:51 UTC

HMDB ID

HMDB0036285

Secondary Accession Numbers

HMDB36285

Metabolite Identification

Common Name

Campesteryl ferulate

Description

Campesteryl ferulate 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. Campesteryl 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 02241216472D          

 42 46  0  0  0  0            999 V2000
   -2.2833   -1.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2833   -1.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5690   -0.7329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8561   -1.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8561   -1.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5690   -2.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1418   -0.7329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5711   -1.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5711   -1.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1418   -2.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1418    0.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5711    0.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2827    0.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2827   -0.7329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0658    0.3461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5476   -0.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0658   -0.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8561   -0.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2827    0.9173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2792    1.1443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5635    1.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9949    1.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7106    1.1443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4263    1.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4263    2.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1419    1.1443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1419    0.3186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8576    1.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9990   -2.3830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7147   -1.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7147   -1.1457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4291   -2.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1460   -1.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1460    0.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8576   -0.7329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1460    1.3330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7147    0.5029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7147    1.3288    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
  1 29  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
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 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 20 21  1  0  0  0  0
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 22 23  1  0  0  0  0
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 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 29 30  1  0  0  0  0
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 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
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 35 36  1  0  0  0  0
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 36 41  1  0  0  0  0
 37 38  1  0  0  0  0
 37 40  1  0  0  0  0
 38 39  2  0  0  0  0
 41 42  1  0  0  0  0
M  END

HMDB0036285
     RDKit          3D
Campesteryl ferulate
 98102  0  0  0  0  0  0  0  0999 V2000
   -6.7779    1.0164    2.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7815    0.0910    1.8239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4832   -0.2006    0.7022 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.0102    0.1117   -1.6202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8397    0.5918   -2.9493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7347    0.8659   -3.5268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3745    0.7830   -3.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4656    1.1794   -3.9545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7926    0.3534   -1.9344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3634    0.3462   -1.7652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0307    1.3429   -0.6943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6060    1.3515   -0.2947 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5446   -0.0196    0.9223 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2426    1.0075    1.6902 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1765    0.8801    3.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7423    0.9986    1.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3994   -0.2988    1.6278 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8474   -0.4357    1.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8919   -0.4924    0.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4953   -0.5156   -1.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
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 38 95  1  0
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 40 97  1  0
 42 98  1  0
M  END


  Mrv0541 02241216472D          

 42 46  0  0  0  0            999 V2000
   -2.2833   -1.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2833   -1.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5690   -0.7329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8561   -1.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8561   -1.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1418   -0.7329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 30 31  2  0  0  0  0
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 37 38  1  0  0  0  0
 37 40  1  0  0  0  0
 38 39  2  0  0  0  0
 41 42  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036285

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=CC(\C=C/C(=O)OC2CCC3(C)C4CCC5(C)C(CCC5C4CC=C3C2)C(C)CCC(C)C(C)C)=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-

> <INCHI_KEY>
SWIWTAJTJOYCTB-BOPFTXTBSA-N

> <FORMULA>
C38H56O4

> <MOLECULAR_WEIGHT>
576.8488

> <EXACT_MASS>
576.41786028

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
68.70169255170951

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14-(5,6-dimethylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl (2Z)-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>
173.17689999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.41e-06 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036285
     RDKit          3D
Campesteryl ferulate
 98102  0  0  0  0  0  0  0  0999 V2000
   -6.7779    1.0164    2.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7815    0.0910    1.8239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4832   -0.2006    0.7022 C   0  0  0  0  0  0  0  0  0  0  0  0
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 31 80  1  0
 31 81  1  0
 32 82  1  0
 33 83  1  0
 33 84  1  0
 33 85  1  0
 34 86  1  0
 34 87  1  0
 34 88  1  0
 35 89  1  0
 35 90  1  0
 36 91  1  0
 36 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      -4.262  -3.680   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.262  -2.139   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.929  -1.368   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.598  -2.139   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.598  -3.680   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.929  -4.448   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.265  -1.368   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.066  -2.139   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.066  -3.680   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.265  -4.448   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.265   0.171   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.066   0.939   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.394   0.171   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.394  -1.368   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.856   0.646   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.756  -0.597   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.856  -1.836   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.598  -0.597   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.394   1.712   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.255   2.136   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.919   2.907   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.590   2.907   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.926   2.136   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.262   2.907   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.262   4.448   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.598   2.136   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.598   0.595   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.934   2.907   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -5.598  -4.448   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -6.934  -3.680   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -6.934  -2.139   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -8.268  -4.448   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -9.606  -3.680   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -9.606  -2.139   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -8.268  -1.368   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -8.268   0.171   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -9.606   0.939   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -10.934   0.171   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -10.934  -1.368   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -9.606   2.488   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -6.934   0.939   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -6.934   2.480   0.000  0.00  0.00           C+0
CONECT    1    2    6   29                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7   18                                             
CONECT    5    4    6   10                                                  
CONECT    6    1    5                                                       
CONECT    7    4    8   11                                                  
CONECT    8    7    9   14                                                  
CONECT    9    8   10                                                       
CONECT   10    5    9                                                       
CONECT   11    7   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15   19                                             
CONECT   14    8   13   17                                                  
CONECT   15   13   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   14   16                                                       
CONECT   18    4                                                            
CONECT   19   13                                                            
CONECT   20   15   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29    1   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   41                                                  
CONECT   37   36   38   40                                                  
CONECT   38   37   39                                                       
CONECT   39   34   38                                                       
CONECT   40   37                                                            
CONECT   41   36   42                                                       
CONECT   42   41                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   92    0
END

COMPND    HMDB0036285
HETATM    1  C1  UNL     1      -6.778   1.016   2.041  1.00  0.00           C  
HETATM    2  O1  UNL     1      -7.782   0.091   1.824  1.00  0.00           O  
HETATM    3  C2  UNL     1      -8.483  -0.201   0.702  1.00  0.00           C  
HETATM    4  C3  UNL     1      -8.274   0.439  -0.524  1.00  0.00           C  
HETATM    5  C4  UNL     1      -9.010   0.112  -1.620  1.00  0.00           C  
HETATM    6  C5  UNL     1      -8.840   0.592  -2.949  1.00  0.00           C  
HETATM    7  C6  UNL     1      -7.735   0.866  -3.527  1.00  0.00           C  
HETATM    8  C7  UNL     1      -6.375   0.783  -3.095  1.00  0.00           C  
HETATM    9  O2  UNL     1      -5.466   1.179  -3.955  1.00  0.00           O  
HETATM   10  O3  UNL     1      -5.793   0.353  -1.934  1.00  0.00           O  
HETATM   11  C8  UNL     1      -4.363   0.346  -1.765  1.00  0.00           C  
HETATM   12  C9  UNL     1      -4.031   1.343  -0.694  1.00  0.00           C  
HETATM   13  C10 UNL     1      -2.606   1.351  -0.295  1.00  0.00           C  
HETATM   14  C11 UNL     1      -1.704   0.358  -0.980  1.00  0.00           C  
HETATM   15  C12 UNL     1      -1.188   0.967  -2.261  1.00  0.00           C  
HETATM   16  C13 UNL     1      -2.347  -0.915  -1.340  1.00  0.00           C  
HETATM   17  C14 UNL     1      -1.599  -1.970  -1.632  1.00  0.00           C  
HETATM   18  C15 UNL     1      -0.106  -1.783  -1.570  1.00  0.00           C  
HETATM   19  C16 UNL     1       0.231  -1.116  -0.245  1.00  0.00           C  
HETATM   20  C17 UNL     1      -0.588   0.091   0.015  1.00  0.00           C  
HETATM   21  C18 UNL     1       0.237   1.343   0.233  1.00  0.00           C  
HETATM   22  C19 UNL     1       1.288   1.086   1.281  1.00  0.00           C  
HETATM   23  C20 UNL     1       2.068  -0.153   1.145  1.00  0.00           C  
HETATM   24  C21 UNL     1       1.842  -1.074   2.358  1.00  0.00           C  
HETATM   25  C22 UNL     1       3.545  -0.020   0.922  1.00  0.00           C  
HETATM   26  C23 UNL     1       4.243   1.007   1.690  1.00  0.00           C  
HETATM   27  C24 UNL     1       4.177   0.880   3.180  1.00  0.00           C  
HETATM   28  C25 UNL     1       5.742   0.999   1.325  1.00  0.00           C  
HETATM   29  C26 UNL     1       6.399  -0.299   1.628  1.00  0.00           C  
HETATM   30  C27 UNL     1       7.847  -0.436   1.408  1.00  0.00           C  
HETATM   31  C28 UNL     1       8.321  -1.859   1.795  1.00  0.00           C  
HETATM   32  C29 UNL     1       8.361  -0.245   0.009  1.00  0.00           C  
HETATM   33  C30 UNL     1       9.892  -0.492   0.067  1.00  0.00           C  
HETATM   34  C31 UNL     1       8.200   1.137  -0.552  1.00  0.00           C  
HETATM   35  C32 UNL     1       3.597   0.335  -0.567  1.00  0.00           C  
HETATM   36  C33 UNL     1       2.495  -0.516  -1.220  1.00  0.00           C  
HETATM   37  C34 UNL     1       1.691  -0.998  -0.082  1.00  0.00           C  
HETATM   38  C35 UNL     1      -3.843  -1.011  -1.376  1.00  0.00           C  
HETATM   39  C36 UNL     1     -10.006  -0.897  -1.495  1.00  0.00           C  
HETATM   40  C37 UNL     1     -10.203  -1.510  -0.311  1.00  0.00           C  
HETATM   41  C38 UNL     1      -9.461  -1.185   0.797  1.00  0.00           C  
HETATM   42  O4  UNL     1      -9.683  -1.832   2.000  1.00  0.00           O  
HETATM   43  H1  UNL     1      -6.630   1.738   1.237  1.00  0.00           H  
HETATM   44  H2  UNL     1      -7.000   1.609   2.973  1.00  0.00           H  
HETATM   45  H3  UNL     1      -5.818   0.457   2.192  1.00  0.00           H  
HETATM   46  H4  UNL     1      -7.562   1.247  -0.590  1.00  0.00           H  
HETATM   47  H5  UNL     1      -9.773   0.758  -3.583  1.00  0.00           H  
HETATM   48  H6  UNL     1      -7.826   1.256  -4.602  1.00  0.00           H  
HETATM   49  H7  UNL     1      -3.837   0.681  -2.682  1.00  0.00           H  
HETATM   50  H8  UNL     1      -4.432   2.349  -0.947  1.00  0.00           H  
HETATM   51  H9  UNL     1      -4.612   1.004   0.215  1.00  0.00           H  
HETATM   52  H10 UNL     1      -2.462   1.293   0.823  1.00  0.00           H  
HETATM   53  H11 UNL     1      -2.188   2.368  -0.558  1.00  0.00           H  
HETATM   54  H12 UNL     1      -1.618   1.987  -2.385  1.00  0.00           H  
HETATM   55  H13 UNL     1      -0.114   1.057  -2.351  1.00  0.00           H  
HETATM   56  H14 UNL     1      -1.530   0.387  -3.167  1.00  0.00           H  
HETATM   57  H15 UNL     1      -2.090  -2.888  -1.894  1.00  0.00           H  
HETATM   58  H16 UNL     1       0.298  -1.292  -2.448  1.00  0.00           H  
HETATM   59  H17 UNL     1       0.329  -2.802  -1.518  1.00  0.00           H  
HETATM   60  H18 UNL     1      -0.100  -1.909   0.505  1.00  0.00           H  
HETATM   61  H19 UNL     1      -1.137  -0.016   1.006  1.00  0.00           H  
HETATM   62  H20 UNL     1       0.649   1.801  -0.656  1.00  0.00           H  
HETATM   63  H21 UNL     1      -0.464   2.102   0.668  1.00  0.00           H  
HETATM   64  H22 UNL     1       0.719   1.048   2.261  1.00  0.00           H  
HETATM   65  H23 UNL     1       1.938   1.996   1.261  1.00  0.00           H  
HETATM   66  H24 UNL     1       0.914  -1.651   2.257  1.00  0.00           H  
HETATM   67  H25 UNL     1       2.675  -1.778   2.497  1.00  0.00           H  
HETATM   68  H26 UNL     1       1.689  -0.405   3.254  1.00  0.00           H  
HETATM   69  H27 UNL     1       3.950  -1.056   0.990  1.00  0.00           H  
HETATM   70  H28 UNL     1       3.913   2.032   1.379  1.00  0.00           H  
HETATM   71  H29 UNL     1       4.054  -0.133   3.565  1.00  0.00           H  
HETATM   72  H30 UNL     1       3.268   1.464   3.512  1.00  0.00           H  
HETATM   73  H31 UNL     1       5.036   1.348   3.702  1.00  0.00           H  
HETATM   74  H32 UNL     1       5.789   1.227   0.212  1.00  0.00           H  
HETATM   75  H33 UNL     1       6.198   1.863   1.825  1.00  0.00           H  
HETATM   76  H34 UNL     1       5.895  -1.078   0.962  1.00  0.00           H  
HETATM   77  H35 UNL     1       6.145  -0.677   2.655  1.00  0.00           H  
HETATM   78  H36 UNL     1       8.397   0.272   2.101  1.00  0.00           H  
HETATM   79  H37 UNL     1       8.070  -2.528   0.963  1.00  0.00           H  
HETATM   80  H38 UNL     1       7.749  -2.162   2.711  1.00  0.00           H  
HETATM   81  H39 UNL     1       9.388  -1.847   2.042  1.00  0.00           H  
HETATM   82  H40 UNL     1       7.964  -1.048  -0.644  1.00  0.00           H  
HETATM   83  H41 UNL     1      10.105  -1.579   0.051  1.00  0.00           H  
HETATM   84  H42 UNL     1      10.366  -0.051  -0.830  1.00  0.00           H  
HETATM   85  H43 UNL     1      10.337   0.029   0.936  1.00  0.00           H  
HETATM   86  H44 UNL     1       9.193   1.419  -1.037  1.00  0.00           H  
HETATM   87  H45 UNL     1       7.448   1.133  -1.366  1.00  0.00           H  
HETATM   88  H46 UNL     1       8.018   1.844   0.257  1.00  0.00           H  
HETATM   89  H47 UNL     1       4.581   0.149  -1.017  1.00  0.00           H  
HETATM   90  H48 UNL     1       3.331   1.407  -0.680  1.00  0.00           H  
HETATM   91  H49 UNL     1       1.997   0.017  -2.021  1.00  0.00           H  
HETATM   92  H50 UNL     1       3.068  -1.350  -1.728  1.00  0.00           H  
HETATM   93  H51 UNL     1       2.098  -2.028   0.172  1.00  0.00           H  
HETATM   94  H52 UNL     1      -4.196  -1.821  -2.040  1.00  0.00           H  
HETATM   95  H53 UNL     1      -4.139  -1.187  -0.307  1.00  0.00           H  
HETATM   96  H54 UNL     1     -10.590  -1.151  -2.368  1.00  0.00           H  
HETATM   97  H55 UNL     1     -10.984  -2.287  -0.259  1.00  0.00           H  
HETATM   98  H56 UNL     1     -10.380  -2.536   2.067  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   37   60
CONECT   20   21   61
CONECT   21   22   62   63
CONECT   22   23   64   65
CONECT   23   24   25   37
CONECT   24   66   67   68
CONECT   25   26   35   69
CONECT   26   27   28   70
CONECT   27   71   72   73
CONECT   28   29   74   75
CONECT   29   30   76   77
CONECT   30   31   32   78
CONECT   31   79   80   81
CONECT   32   33   34   82
CONECT   33   83   84   85
CONECT   34   86   87   88
CONECT   35   36   89   90
CONECT   36   37   91   92
CONECT   37   93
CONECT   38   94   95
CONECT   39   40   96
CONECT   40   41   41   97
CONECT   41   42
CONECT   42   98
END

HMDB0036285
     RDKit          3D
Campesteryl ferulate
 98102  0  0  0  0  0  0  0  0999 V2000
   -6.7779    1.0164    2.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7815    0.0910    1.8239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4832   -0.2006    0.7022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2739    0.4388   -0.5245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0102    0.1117   -1.6202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8397    0.5918   -2.9493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7347    0.8659   -3.5268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3745    0.7830   -3.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4656    1.1794   -3.9545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7926    0.3534   -1.9344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3634    0.3462   -1.7652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0307    1.3429   -0.6943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6060    1.3515   -0.2947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7040    0.3576   -0.9803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1883    0.9669   -2.2609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3466   -0.9146   -1.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5987   -1.9703   -1.6323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1063   -1.7827   -1.5697 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2309   -1.1160   -0.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5879    0.0913    0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2372    1.3428    0.2326 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2884    1.0864    1.2812 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0682   -0.1528    1.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8423   -1.0739    2.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5446   -0.0196    0.9223 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2426    1.0075    1.6902 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1765    0.8801    3.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7423    0.9986    1.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3994   -0.2988    1.6278 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8474   -0.4357    1.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3211   -1.8587    1.7951 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3610   -0.2453    0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8919   -0.4924    0.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2001    1.1369   -0.5516 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5968    0.3346   -0.5671 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4953   -0.5156   -1.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6910   -0.9984   -0.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8430   -1.0109   -1.3763 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0059   -0.8975   -1.4950 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2026   -1.5102   -0.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4611   -1.1853    0.7969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6830   -1.8322    2.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6298    1.7380    1.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0000    1.6094    2.9734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8180    0.4574    2.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5624    1.2474   -0.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7734    0.7580   -3.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8263    1.2565   -4.6022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8369    0.6807   -2.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4316    2.3494   -0.9475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6117    1.0042    0.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4615    1.2929    0.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1884    2.3683   -0.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6178    1.9866   -2.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5296    0.3874   -3.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0901   -2.8881   -1.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2979   -1.2922   -2.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3285   -2.8023   -1.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6489    1.8005   -0.6564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4644    2.1019    0.6677 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7193    1.0480    2.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9383    1.9965    1.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9139   -1.6508    2.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6750   -1.7775    2.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6891   -0.4052    3.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9503   -1.0560    0.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9135    2.0319    1.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0543   -0.1326    3.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2677    1.4640    3.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0358    1.3477    3.7022 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7892    1.2272    0.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1979    1.8632    1.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8953   -1.0784    0.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1448   -0.6769    2.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3965    0.2717    2.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0703   -2.5279    0.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7488   -2.1623    2.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3880   -1.8472    2.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9641   -1.0477   -0.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1047   -1.5795    0.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3657   -0.0514   -0.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3367    0.0289    0.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1927    1.4194   -1.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4482    1.1332   -1.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0181    1.8436    0.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5806    0.1485   -1.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3313    1.4070   -0.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9965    0.0169   -2.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0677   -1.3501   -1.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0975   -2.0279    0.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1960   -1.8212   -2.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1392   -1.1868   -0.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5903   -1.1512   -2.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9838   -2.2873   -0.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3800   -2.5363    2.0669 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
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  8 10  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Campesteryl ferulic acid	Generator
14-(5,6-Dimethylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl (2Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid	Generator

Chemical Formula

C₃₈H₅₆O₄

Average Molecular Weight

576.8488

Monoisotopic Molecular Weight

576.41786028

IUPAC Name

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

Traditional Name

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

CAS Registry Number

20972-07-0

SMILES

COC1=C(O)C=CC(\C=C/C(=O)OC2CCC3(C)C4CCC5(C)C(CCC5C4CC=C3C2)C(C)CCC(C)C(C)C)=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-

InChI Key

SWIWTAJTJOYCTB-BOPFTXTBSA-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

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0036285)
Cell membrane (HMDB: HMDB0036285)

Biofluid or Excreta

Urine (HMDB: HMDB0036285)

Tissue substructure

Hepatic tissue (HMDB: HMDB0036285)

Cellular substructure

Extracellular (HMDB: HMDB0036285)
Membrane (HMDB: HMDB0036285)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036285)

Source

Endogenous

Endogenous (HMDB: HMDB0036285)

Plant

Poaceae (HMDB: HMDB0036285)

Animal

Animal (HMDB: HMDB0036285)

Exogenous

Food

Food (HMDB: HMDB0036285)

Cereal and cereal product

Cereal

Cereal product

Cereals and cereal products (FooDB: FOOD00858)

Soy

Soy bean (FooDB: FOOD00085)

Herb and spice

Herb

Amaranth (FooDB: FOOD00288)
Teff (FooDB: FOOD00489)

Other seed

Quinoa (FooDB: FOOD00441)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0036285)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0036285)

Cellular process

Cell signaling (HMDB: HMDB0036285)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0036285)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0036285)

Nutrient

Nutrient (HMDB: HMDB0036285)

Molecular messenger

Signaling molecule (HMDB: HMDB0036285)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036285)

Emulsifier (HMDB: HMDB0036285)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	651 °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	7.4e-06 g/L	ALOGPS
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	68.7 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]+	248.011	30932474
DeepCCS	[M-H]-	245.616	30932474
DeepCCS	[M-2H]-	278.502	30932474
DeepCCS	[M+Na]+	253.925	30932474
AllCCS	[M+H]+	247.7	32859911
AllCCS	[M+H-H2O]+	246.6	32859911
AllCCS	[M+NH4]+	248.7	32859911
AllCCS	[M+Na]+	249.0	32859911
AllCCS	[M-H]-	229.4	32859911
AllCCS	[M+Na-2H]-	233.1	32859911
AllCCS	[M+HCOO]-	237.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Campesteryl ferulate	COC1=C(O)C=CC(\C=C/C(=O)OC2CCC3(C)C4CCC5(C)C(CCC5C4CC=C3C2)C(C)CCC(C)C(C)C)=C1	4636.5	Standard polar	33892256
Campesteryl ferulate	COC1=C(O)C=CC(\C=C/C(=O)OC2CCC3(C)C4CCC5(C)C(CCC5C4CC=C3C2)C(C)CCC(C)C(C)C)=C1	4244.3	Standard non polar	33892256
Campesteryl ferulate	COC1=C(O)C=CC(\C=C/C(=O)OC2CCC3(C)C4CCC5(C)C(CCC5C4CC=C3C2)C(C)CCC(C)C(C)C)=C1	4674.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Campesteryl ferulate,1TMS,isomer #1	COC1=CC(/C=C\C(=O)OC2CCC3(C)C(=CCC4C3CCC3(C)C(C(C)CCC(C)C(C)C)CCC43)C2)=CC=C1O[Si](C)(C)C	4648.6	Semi standard non polar	33892256
Campesteryl ferulate,1TBDMS,isomer #1	COC1=CC(/C=C\C(=O)OC2CCC3(C)C(=CCC4C3CCC3(C)C(C(C)CCC(C)C(C)C)CCC43)C2)=CC=C1O[Si](C)(C)C(C)(C)C	4885.0	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 - Campesteryl ferulate GC-MS (Non-derivatized) - 70eV, Positive	splash10-08i4-2309170000-f0c04e704762f2eba062	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Campesteryl ferulate GC-MS (1 TMS) - 70eV, Positive	splash10-053u-3019017000-6699aac253ab20639127	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Campesteryl ferulate GC-MS ("Campesteryl ferulate,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Campesteryl 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 - Campesteryl ferulate 10V, Positive-QTOF	splash10-004i-1503390000-c72c3581076d2b4bcd19	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Campesteryl ferulate 20V, Positive-QTOF	splash10-004r-4917320000-43fbf760d88dc4b64fb2	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Campesteryl ferulate 40V, Positive-QTOF	splash10-00kr-5149010000-bdcefdc34d8109caac12	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Campesteryl ferulate 10V, Negative-QTOF	splash10-004i-0204090000-978a7dadfbfcd16657c8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Campesteryl ferulate 20V, Negative-QTOF	splash10-002b-0709140000-878d44c43536f944f7c1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Campesteryl ferulate 40V, Negative-QTOF	splash10-001j-1409000000-67e7486000086b06ea9b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Campesteryl ferulate 10V, Negative-QTOF	splash10-004i-0001090000-a4d6aad6b6f094546363	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Campesteryl ferulate 20V, Negative-QTOF	splash10-05ia-0401290000-b3fa08b0aa6800778fe1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Campesteryl ferulate 40V, Negative-QTOF	splash10-0fl0-0300190000-f59bb213b81380f3aad8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Campesteryl ferulate 10V, Positive-QTOF	splash10-004i-0000190000-fdd4094930e15e1ef7cb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Campesteryl ferulate 20V, Positive-QTOF	splash10-0a4i-9322120000-e05107b2755327ef3332	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Campesteryl ferulate 40V, Positive-QTOF	splash10-05al-9631000000-44423afe0fb291427703	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

560

FooDB ID

FDB015151

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Γ-Oryzanol

METLIN ID

Not Available

PubChem Compound

131751942

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 Campesteryl ferulate (HMDB0036285)

MOL for HMDB0036285 (Campesteryl ferulate)

3D MOL for HMDB0036285 (Campesteryl ferulate)

3D SDF for HMDB0036285 (Campesteryl ferulate)

3D-SDF for HMDB0036285 (Campesteryl ferulate)

PDB for HMDB0036285 (Campesteryl ferulate)

3D PDB for HMDB0036285 (Campesteryl ferulate)

SMILES for HMDB0036285 (Campesteryl ferulate)

INCHI for HMDB0036285 (Campesteryl ferulate)

Structure for HMDB0036285 (Campesteryl ferulate)

3D Structure for HMDB0036285 (Campesteryl ferulate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra