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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 22:14:00 UTC

Update Date

2021-09-23 22:14:00 UTC

HMDB ID

HMDB0302971

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Eicosyl ferulate

Description

Eicosyl ferulate, also known as eicosyl ferulic acid, belongs to coumaric acids and derivatives class of compounds. Those are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring. Eicosyl ferulate is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Eicosyl ferulate can be found in potato, which makes eicosyl ferulate a potential biomarker for the consumption of this food product.

Structure

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


  Mrv1533007131513482D          

 36 36  0  0  0  0            999 V2000
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    9.2881  -14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4302  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 34 25  1  0  0  0  0
 34 30  1  0  0  0  0
 35 22  1  0  0  0  0
 36 24  1  0  0  0  0
M  END

HMDB0302971
     RDKit          3D
Eicosyl ferulate
 84 84  0  0  0  0  0  0  0  0999 V2000
  -11.6714   -1.6707   -0.9044 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8048   -0.2491   -1.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533007131513482D          

 36 36  0  0  0  0            999 V2000
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    9.2881  -14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1447  -15.6750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -13.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -14.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -11.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -11.9625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -11.1375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 23 21  2  0  0  0  0
 24 22  2  0  0  0  0
 25 20  1  0  0  0  0
 27 21  1  0  0  0  0
 27 22  1  0  0  0  0
 27 26  2  0  0  0  0
 28 23  1  0  0  0  0
 29 26  1  0  0  0  0
 29 28  2  0  0  0  0
 30 24  1  0  0  0  0
 31 28  1  0  0  0  0
 32 30  2  0  0  0  0
 33  2  1  0  0  0  0
 33 29  1  0  0  0  0
 34 25  1  0  0  0  0
 34 30  1  0  0  0  0
 35 22  1  0  0  0  0
 36 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302971

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]\C(=C(/[H])C1=CC(OC)=C(O)C=C1)C(=O)OCCCCCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C30H50O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-34-30(32)24-22-27-21-23-28(31)29(26-27)33-2/h21-24,26,31H,3-20,25H2,1-2H3/b24-22-

> <INCHI_KEY>
UBNJQWYYWIBSGN-GYHWCHFESA-N

> <FORMULA>
C30H50O4

> <MOLECULAR_WEIGHT>
474.726

> <EXACT_MASS>
474.37091009

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
61.51630266818956

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
icosyl (2Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
9.70

> <JCHEM_LOGP>
10.491074716666668

> <ALOGPS_LOGS>
-7.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.86780689476177

> <JCHEM_PKA_STRONGEST_BASIC>
-4.888712062953741

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
143.76270000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.12e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
icosyl (2Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0302971
     RDKit          3D
Eicosyl ferulate
 84 84  0  0  0  0  0  0  0  0999 V2000
  -11.6714   -1.6707   -0.9044 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8048   -0.2491   -1.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0573    0.7680   -0.5730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5701    0.7475   -0.5439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0278   -0.4969    0.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5002   -0.4897    0.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9977    0.6343    0.9694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5019    0.5796    1.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8612    0.6749   -0.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3289    0.6162   -0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6787    0.6896   -1.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2105    0.6845   -1.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4070   -0.4328   -0.8807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4517   -0.8305    0.5445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0731    0.2513    1.4977 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3083    0.7856    1.3794 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3338   -0.2612    1.6697 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7587    0.2545    1.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1278    0.7739    0.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0268   -0.2877   -0.7973 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8940   -1.3940   -0.5562 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2989   -1.1661   -0.5374 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6518   -0.0028   -0.7651 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1581   -2.2964   -0.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4586   -2.2638   -0.3590 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2831   -1.1575   -0.7667 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8925   -0.4612   -1.9120 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5838    0.6465   -2.3307 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6667    1.0765   -1.6259 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4068    2.1812   -1.9924 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0762    0.3809   -0.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1521    0.8765    0.1824 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7546    0.4561    1.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3843   -0.7314   -0.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0909   -2.2946   -1.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3464   -1.8617    0.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6931   -2.1999   -0.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9163    0.0004   -1.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7448   -0.1321   -2.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3550    1.8163   -0.9122 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4413    0.7462    0.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2820    1.6329    0.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1679    0.9583   -1.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2363   -1.3297   -0.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4840   -0.7073    1.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2419   -1.4358    0.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0606   -0.5741   -0.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3960    0.5403    2.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2557    1.6526    0.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1700   -0.3273    1.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2027    1.5110    1.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0672    1.6724   -0.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1533   -0.1288   -0.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1120    1.5831    0.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1198   -0.2572    0.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9933    1.6991   -1.8036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0933   -0.1067   -2.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9501    0.7513   -2.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8305    1.6938   -1.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7421   -1.3592   -1.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6800   -0.3612   -1.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2976   -1.4085    0.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4118   -1.6008    0.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1867   -0.1913    2.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8414    1.0817    1.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4246    1.6097    2.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5171    1.2247    0.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2462   -1.1790    1.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2323   -0.6149    2.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9146    1.0192    2.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3889   -0.6325    1.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1369    1.2458    0.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4247    1.5933   -0.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0104   -0.7119   -0.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2134    0.1365   -1.8075 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6780   -3.2510    0.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9828   -3.2092   -0.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0575   -0.8258   -2.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2700    1.1861   -3.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1969    2.4778   -1.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4759    1.1590    2.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8709    0.6475    1.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5702   -0.5419    1.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6944   -1.2824    0.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 31 34  2  0
 34 26  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  2 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
  5 44  1  0
  5 45  1  0
  6 46  1  0
  6 47  1  0
  7 48  1  0
  7 49  1  0
  8 50  1  0
  8 51  1  0
  9 52  1  0
  9 53  1  0
 10 54  1  0
 10 55  1  0
 11 56  1  0
 11 57  1  0
 12 58  1  0
 12 59  1  0
 13 60  1  0
 13 61  1  0
 14 62  1  0
 14 63  1  0
 15 64  1  0
 15 65  1  0
 16 66  1  0
 16 67  1  0
 17 68  1  0
 17 69  1  0
 18 70  1  0
 18 71  1  0
 19 72  1  0
 19 73  1  0
 20 74  1  0
 20 75  1  0
 24 76  1  0
 25 77  1  0
 27 78  1  0
 28 79  1  0
 30 80  1  0
 33 81  1  0
 33 82  1  0
 33 83  1  0
 34 84  1  0
M  END

HEADER    PROTEIN                                 13-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUL-15         0                                  
HETATM    1  C   UNK     0     -17.338 -22.330   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      17.338 -26.950   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -16.004 -23.100   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -14.670 -22.330   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -13.337 -23.100   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -12.003 -22.330   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -10.669 -23.100   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -9.336 -22.330   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -8.002 -23.100   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.668 -22.330   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.335 -23.100   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.001 -22.330   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667 -23.100   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334 -22.330   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.000 -23.100   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334 -22.330   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667 -23.100   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001 -22.330   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335 -23.100   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668 -22.330   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.003 -25.410   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.337 -23.100   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.003 -26.950   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.003 -22.330   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.002 -23.100   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.670 -25.410   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.337 -24.640   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.337 -27.720   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.670 -26.950   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.669 -23.100   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      13.337 -29.260   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      10.669 -24.640   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      16.004 -27.720   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       9.336 -22.330   0.000  0.00  0.00           O+0
HETATM   35  H   UNK     0      14.670 -22.330   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0      12.003 -20.790   0.000  0.00  0.00           H+0
CONECT    1    3                                                            
CONECT    2   33                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   25                                                       
CONECT   21   23   27                                                       
CONECT   22   24   27   35                                                  
CONECT   23   21   28                                                       
CONECT   24   22   30   36                                                  
CONECT   25   20   34                                                       
CONECT   26   27   29                                                       
CONECT   27   21   22   26                                                  
CONECT   28   23   29   31                                                  
CONECT   29   26   28   33                                                  
CONECT   30   24   32   34                                                  
CONECT   31   28                                                            
CONECT   32   30                                                            
CONECT   33    2   29                                                       
CONECT   34   25   30                                                       
CONECT   35   22                                                            
CONECT   36   24                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   72    0
END

COMPND    HMDB0302971
HETATM    1  C1  UNL     1     -11.671  -1.671  -0.904  1.00  0.00           C  
HETATM    2  C2  UNL     1     -11.805  -0.249  -1.315  1.00  0.00           C  
HETATM    3  C3  UNL     1     -11.057   0.768  -0.573  1.00  0.00           C  
HETATM    4  C4  UNL     1      -9.570   0.748  -0.544  1.00  0.00           C  
HETATM    5  C5  UNL     1      -9.028  -0.497   0.045  1.00  0.00           C  
HETATM    6  C6  UNL     1      -7.500  -0.490   0.138  1.00  0.00           C  
HETATM    7  C7  UNL     1      -6.998   0.634   0.969  1.00  0.00           C  
HETATM    8  C8  UNL     1      -5.502   0.580   1.094  1.00  0.00           C  
HETATM    9  C9  UNL     1      -4.861   0.675  -0.257  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.329   0.616  -0.011  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.679   0.690  -1.343  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.210   0.684  -1.378  1.00  0.00           C  
HETATM   13  C13 UNL     1      -0.407  -0.433  -0.881  1.00  0.00           C  
HETATM   14  C14 UNL     1      -0.452  -0.830   0.544  1.00  0.00           C  
HETATM   15  C15 UNL     1      -0.073   0.251   1.498  1.00  0.00           C  
HETATM   16  C16 UNL     1       1.308   0.786   1.379  1.00  0.00           C  
HETATM   17  C17 UNL     1       2.334  -0.261   1.670  1.00  0.00           C  
HETATM   18  C18 UNL     1       3.759   0.255   1.593  1.00  0.00           C  
HETATM   19  C19 UNL     1       4.128   0.774   0.243  1.00  0.00           C  
HETATM   20  C20 UNL     1       4.027  -0.288  -0.797  1.00  0.00           C  
HETATM   21  O1  UNL     1       4.894  -1.394  -0.556  1.00  0.00           O  
HETATM   22  C21 UNL     1       6.299  -1.166  -0.537  1.00  0.00           C  
HETATM   23  O2  UNL     1       6.652  -0.003  -0.765  1.00  0.00           O  
HETATM   24  C22 UNL     1       7.158  -2.296  -0.267  1.00  0.00           C  
HETATM   25  C23 UNL     1       8.459  -2.264  -0.359  1.00  0.00           C  
HETATM   26  C24 UNL     1       9.283  -1.157  -0.767  1.00  0.00           C  
HETATM   27  C25 UNL     1       8.892  -0.461  -1.912  1.00  0.00           C  
HETATM   28  C26 UNL     1       9.584   0.646  -2.331  1.00  0.00           C  
HETATM   29  C27 UNL     1      10.667   1.076  -1.626  1.00  0.00           C  
HETATM   30  O3  UNL     1      11.407   2.181  -1.992  1.00  0.00           O  
HETATM   31  C28 UNL     1      11.076   0.381  -0.462  1.00  0.00           C  
HETATM   32  O4  UNL     1      12.152   0.876   0.182  1.00  0.00           O  
HETATM   33  C29 UNL     1      12.755   0.456   1.346  1.00  0.00           C  
HETATM   34  C30 UNL     1      10.384  -0.731  -0.038  1.00  0.00           C  
HETATM   35  H1  UNL     1     -11.091  -2.295  -1.643  1.00  0.00           H  
HETATM   36  H2  UNL     1     -11.346  -1.862   0.123  1.00  0.00           H  
HETATM   37  H3  UNL     1     -12.693  -2.200  -0.948  1.00  0.00           H  
HETATM   38  H4  UNL     1     -12.916   0.000  -1.142  1.00  0.00           H  
HETATM   39  H5  UNL     1     -11.745  -0.132  -2.438  1.00  0.00           H  
HETATM   40  H6  UNL     1     -11.355   1.816  -0.912  1.00  0.00           H  
HETATM   41  H7  UNL     1     -11.441   0.746   0.498  1.00  0.00           H  
HETATM   42  H8  UNL     1      -9.282   1.633   0.132  1.00  0.00           H  
HETATM   43  H9  UNL     1      -9.168   0.958  -1.573  1.00  0.00           H  
HETATM   44  H10 UNL     1      -9.236  -1.330  -0.673  1.00  0.00           H  
HETATM   45  H11 UNL     1      -9.484  -0.707   1.005  1.00  0.00           H  
HETATM   46  H12 UNL     1      -7.242  -1.436   0.699  1.00  0.00           H  
HETATM   47  H13 UNL     1      -7.061  -0.574  -0.854  1.00  0.00           H  
HETATM   48  H14 UNL     1      -7.396   0.540   2.030  1.00  0.00           H  
HETATM   49  H15 UNL     1      -7.256   1.653   0.581  1.00  0.00           H  
HETATM   50  H16 UNL     1      -5.170  -0.327   1.657  1.00  0.00           H  
HETATM   51  H17 UNL     1      -5.203   1.511   1.665  1.00  0.00           H  
HETATM   52  H18 UNL     1      -5.067   1.672  -0.685  1.00  0.00           H  
HETATM   53  H19 UNL     1      -5.153  -0.129  -0.937  1.00  0.00           H  
HETATM   54  H20 UNL     1      -3.112   1.583   0.530  1.00  0.00           H  
HETATM   55  H21 UNL     1      -3.120  -0.257   0.587  1.00  0.00           H  
HETATM   56  H22 UNL     1      -2.993   1.699  -1.804  1.00  0.00           H  
HETATM   57  H23 UNL     1      -3.093  -0.107  -2.042  1.00  0.00           H  
HETATM   58  H24 UNL     1      -0.950   0.751  -2.510  1.00  0.00           H  
HETATM   59  H25 UNL     1      -0.830   1.694  -1.025  1.00  0.00           H  
HETATM   60  H26 UNL     1      -0.742  -1.359  -1.467  1.00  0.00           H  
HETATM   61  H27 UNL     1       0.680  -0.361  -1.226  1.00  0.00           H  
HETATM   62  H28 UNL     1      -1.298  -1.408   0.899  1.00  0.00           H  
HETATM   63  H29 UNL     1       0.412  -1.601   0.642  1.00  0.00           H  
HETATM   64  H30 UNL     1      -0.187  -0.191   2.530  1.00  0.00           H  
HETATM   65  H31 UNL     1      -0.841   1.082   1.511  1.00  0.00           H  
HETATM   66  H32 UNL     1       1.425   1.610   2.122  1.00  0.00           H  
HETATM   67  H33 UNL     1       1.517   1.225   0.377  1.00  0.00           H  
HETATM   68  H34 UNL     1       2.246  -1.179   1.076  1.00  0.00           H  
HETATM   69  H35 UNL     1       2.232  -0.615   2.747  1.00  0.00           H  
HETATM   70  H36 UNL     1       3.915   1.019   2.351  1.00  0.00           H  
HETATM   71  H37 UNL     1       4.389  -0.633   1.893  1.00  0.00           H  
HETATM   72  H38 UNL     1       5.137   1.246   0.290  1.00  0.00           H  
HETATM   73  H39 UNL     1       3.425   1.593  -0.017  1.00  0.00           H  
HETATM   74  H40 UNL     1       3.010  -0.712  -0.774  1.00  0.00           H  
HETATM   75  H41 UNL     1       4.213   0.137  -1.807  1.00  0.00           H  
HETATM   76  H42 UNL     1       6.678  -3.251   0.033  1.00  0.00           H  
HETATM   77  H43 UNL     1       8.983  -3.209  -0.089  1.00  0.00           H  
HETATM   78  H44 UNL     1       8.057  -0.826  -2.533  1.00  0.00           H  
HETATM   79  H45 UNL     1       9.270   1.186  -3.241  1.00  0.00           H  
HETATM   80  H46 UNL     1      12.197   2.478  -1.464  1.00  0.00           H  
HETATM   81  H47 UNL     1      12.476   1.159   2.218  1.00  0.00           H  
HETATM   82  H48 UNL     1      13.871   0.647   1.242  1.00  0.00           H  
HETATM   83  H49 UNL     1      12.570  -0.542   1.720  1.00  0.00           H  
HETATM   84  H50 UNL     1      10.694  -1.282   0.860  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3   38   39
CONECT    3    4   40   41
CONECT    4    5   42   43
CONECT    5    6   44   45
CONECT    6    7   46   47
CONECT    7    8   48   49
CONECT    8    9   50   51
CONECT    9   10   52   53
CONECT   10   11   54   55
CONECT   11   12   56   57
CONECT   12   13   58   59
CONECT   13   14   60   61
CONECT   14   15   62   63
CONECT   15   16   64   65
CONECT   16   17   66   67
CONECT   17   18   68   69
CONECT   18   19   70   71
CONECT   19   20   72   73
CONECT   20   21   74   75
CONECT   21   22
CONECT   22   23   23   24
CONECT   24   25   25   76
CONECT   25   26   77
CONECT   26   27   27   34
CONECT   27   28   78
CONECT   28   29   29   79
CONECT   29   30   31
CONECT   30   80
CONECT   31   32   34   34
CONECT   32   33
CONECT   33   81   82   83
CONECT   34   84
END

HMDB0302971
     RDKit          3D
Eicosyl ferulate
 84 84  0  0  0  0  0  0  0  0999 V2000
  -11.6714   -1.6707   -0.9044 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8048   -0.2491   -1.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0573    0.7680   -0.5730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5701    0.7475   -0.5439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0278   -0.4969    0.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5002   -0.4897    0.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9977    0.6343    0.9694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5019    0.5796    1.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8612    0.6749   -0.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3289    0.6162   -0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6787    0.6896   -1.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2105    0.6845   -1.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4070   -0.4328   -0.8807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4517   -0.8305    0.5445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0731    0.2513    1.4977 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3083    0.7856    1.3794 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3338   -0.2612    1.6697 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7587    0.2545    1.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1278    0.7739    0.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0268   -0.2877   -0.7973 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8940   -1.3940   -0.5562 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2989   -1.1661   -0.5374 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6518   -0.0028   -0.7651 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1581   -2.2964   -0.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4586   -2.2638   -0.3590 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2831   -1.1575   -0.7667 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8925   -0.4612   -1.9120 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5838    0.6465   -2.3307 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6667    1.0765   -1.6259 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4068    2.1812   -1.9924 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0762    0.3809   -0.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1521    0.8765    0.1824 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7546    0.4561    1.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3843   -0.7314   -0.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0909   -2.2946   -1.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3464   -1.8617    0.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6931   -2.1999   -0.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9163    0.0004   -1.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7448   -0.1321   -2.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3550    1.8163   -0.9122 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4413    0.7462    0.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2820    1.6329    0.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1679    0.9583   -1.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2363   -1.3297   -0.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4840   -0.7073    1.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2419   -1.4358    0.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0606   -0.5741   -0.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3960    0.5403    2.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2557    1.6526    0.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1700   -0.3273    1.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2027    1.5110    1.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0672    1.6724   -0.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1533   -0.1288   -0.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1120    1.5831    0.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1198   -0.2572    0.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9933    1.6991   -1.8036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0933   -0.1067   -2.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9501    0.7513   -2.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8305    1.6938   -1.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7421   -1.3592   -1.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6800   -0.3612   -1.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2976   -1.4085    0.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4118   -1.6008    0.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1867   -0.1913    2.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8414    1.0817    1.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4246    1.6097    2.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5171    1.2247    0.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2462   -1.1790    1.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2323   -0.6149    2.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9146    1.0192    2.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3889   -0.6325    1.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1369    1.2458    0.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4247    1.5933   -0.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0104   -0.7119   -0.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2134    0.1365   -1.8075 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6780   -3.2510    0.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9828   -3.2092   -0.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0575   -0.8258   -2.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2700    1.1861   -3.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1969    2.4778   -1.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4759    1.1590    2.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8709    0.6475    1.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5702   -0.5419    1.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6944   -1.2824    0.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 31 34  2  0
 34 26  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  2 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
  5 44  1  0
  5 45  1  0
  6 46  1  0
  6 47  1  0
  7 48  1  0
  7 49  1  0
  8 50  1  0
  8 51  1  0
  9 52  1  0
  9 53  1  0
 10 54  1  0
 10 55  1  0
 11 56  1  0
 11 57  1  0
 12 58  1  0
 12 59  1  0
 13 60  1  0
 13 61  1  0
 14 62  1  0
 14 63  1  0
 15 64  1  0
 15 65  1  0
 16 66  1  0
 16 67  1  0
 17 68  1  0
 17 69  1  0
 18 70  1  0
 18 71  1  0
 19 72  1  0
 19 73  1  0
 20 74  1  0
 20 75  1  0
 24 76  1  0
 25 77  1  0
 27 78  1  0
 28 79  1  0
 30 80  1  0
 33 81  1  0
 33 82  1  0
 33 83  1  0
 34 84  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Icosyl (2Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid	Generator
Eicosyl ferulic acid	Generator

Chemical Formula

C₃₀H₅₀O₄

Average Molecular Weight

474.726

Monoisotopic Molecular Weight

474.37091009

IUPAC Name

icosyl (2Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Traditional Name

icosyl (2Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

CAS Registry Number

Not Available

SMILES

[H]\C(=C(/[H])C1=CC(OC)=C(O)C=C1)C(=O)OCCCCCCCCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C30H50O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-34-30(32)24-22-27-21-23-28(31)29(26-27)33-2/h21-24,26,31H,3-20,25H2,1-2H3/b24-22-

InChI Key

UBNJQWYYWIBSGN-GYHWCHFESA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Hydroxycinnamic acids and derivatives

Direct Parent

Coumaric acids and derivatives

Alternative Parents

Substituents

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

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Potato (FooDB: FOOD00175)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	9.7	ALOGPS
logP	10.49	ChemAxon
logS	-7.2	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	23	ChemAxon
Refractivity	143.76 m³·mol⁻¹	ChemAxon
Polarizability	61.52 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	226.946	32859911
AllCCS	[M+H-H2O]+	225.348	32859911
AllCCS	[M+Na]+	228.817	32859911
AllCCS	[M+NH4]+	228.403	32859911
AllCCS	[M-H]-	217.371	32859911
AllCCS	[M+Na-2H]-	221.032	32859911
AllCCS	[M+HCOO]-	225.203	32859911
DeepCCS	[M+H]+	215.701	30932474
DeepCCS	[M-H]-	213.306	30932474
DeepCCS	[M-2H]-	246.731	30932474
DeepCCS	[M+Na]+	221.614	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eicosyl ferulate 10V, Negative-QTOF	splash10-00fr-0920800000-0095e50618b56382b797	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eicosyl ferulate 20V, Negative-QTOF	splash10-004l-0910100000-0859ed8d8615d96a279e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eicosyl ferulate 40V, Negative-QTOF	splash10-004i-0920000000-82afaeaed6a8c9347b8b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eicosyl ferulate 10V, Negative-QTOF	splash10-00di-0400900000-aa0a7e163b60d2c1224a	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eicosyl ferulate 20V, Negative-QTOF	splash10-0079-0902000000-65e0ad018512eda7b572	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eicosyl ferulate 40V, Negative-QTOF	splash10-001i-1900100000-1d42436d1034847e9120	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eicosyl ferulate 10V, Positive-QTOF	splash10-004i-0540900000-12d6f4c1350a04e6c70f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eicosyl ferulate 20V, Positive-QTOF	splash10-0059-1960100000-6bd4008d9e405ce833b7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eicosyl ferulate 40V, Positive-QTOF	splash10-055f-4940100000-1d4169dfef14e3a025c7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eicosyl ferulate 10V, Positive-QTOF	splash10-004j-2910400000-8cfa9846f664f3a74876	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eicosyl ferulate 20V, Positive-QTOF	splash10-0a6s-9721400000-1ed8c10db93be859f58a	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eicosyl ferulate 40V, Positive-QTOF	splash10-052b-6900000000-fe94fd9ad069fda37659	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB007107

KNApSAcK ID

Not Available

Chemspider ID

4475952

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5317019

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Eicosyl ferulate (HMDB0302971)

MOL for HMDB0302971 (Eicosyl ferulate)

3D MOL for HMDB0302971 (Eicosyl ferulate)

3D SDF for HMDB0302971 (Eicosyl ferulate)

3D-SDF for HMDB0302971 (Eicosyl ferulate)

PDB for HMDB0302971 (Eicosyl ferulate)

3D PDB for HMDB0302971 (Eicosyl ferulate)

SMILES for HMDB0302971 (Eicosyl ferulate)

INCHI for HMDB0302971 (Eicosyl ferulate)

Structure for HMDB0302971 (Eicosyl ferulate)

3D Structure for HMDB0302971 (Eicosyl ferulate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra