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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:51:01 UTC

Update Date

2022-03-07 02:53:25 UTC

HMDB ID

HMDB0032655

Secondary Accession Numbers

HMDB32655

Metabolite Identification

Common Name

(R)-2-Feruloyl-1-(4-Hydroxyphenyl)-1,2-ethanediol

Description

(R)-2-Feruloyl-1-(4-Hydroxyphenyl)-1,2-ethanediol 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. Based on a literature review very few articles have been published on (R)-2-Feruloyl-1-(4-Hydroxyphenyl)-1,2-ethanediol.

Structure

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

HMDB0032655
     RDKit          3D
(R)-2-Feruloyl-1-(4-Hydroxyphenyl)-1,2-ethanediol
 42 43  0  0  0  0  0  0  0  0999 V2000
   -6.6443    2.0501   -0.4088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9196    0.6468   -0.2736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8737   -0.2318   -0.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5835    0.2184   -0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5221   -0.6750    0.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1589   -0.1737    0.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1430   -0.9720    0.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2206   -0.4076    0.4883 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3983    0.8238    0.3639 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3195   -1.2195    0.6796 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5952   -0.6648    0.7301 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0137    0.0686   -0.5245 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9772   -0.8598   -1.5651 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4585    0.4506   -0.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8494    1.7638   -0.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1696    2.1316   -0.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1556    1.1583   -0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5031    1.4825    0.1651 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7898   -0.1677   -0.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4465   -0.5103   -0.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8637   -1.9945    0.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1619   -2.4776    0.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1699   -1.5677    0.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4752   -2.0669   -0.0143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3091    2.3875    0.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8421    2.1624   -1.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5405    2.5992   -0.7295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3439    1.2670   -0.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0031    0.9255    0.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2786   -2.0240    0.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7044    0.0864    1.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3863   -1.4282    0.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4522    0.9794   -0.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -1.7956   -1.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0909    2.5415   -0.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4935    3.1563    0.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7407    2.4506    0.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5733   -0.9070   -0.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1665   -1.5405   -0.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0696   -2.7187    0.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3513   -3.5306    0.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2549   -1.4166   -0.1585 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
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
  5 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23  3  1  0
 20 14  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  6 29  1  0
  7 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  0
 13 34  1  0
 15 35  1  0
 16 36  1  0
 18 37  1  0
 19 38  1  0
 20 39  1  0
 21 40  1  0
 22 41  1  0
 24 42  1  0
M  END

  Mrv0541 05061306372D          

 24 25  0  0  0  0            999 V2000
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  2  2  0  0  0  0
  9  3  2  0  0  0  0
 12  2  1  0  0  0  0
 12  3  1  0  0  0  0
 12 10  2  0  0  0  0
 13  4  2  0  0  0  0
 13  5  1  0  0  0  0
 14  6  2  0  0  0  0
 14  7  1  0  0  0  0
 15  8  1  0  0  0  0
 16 11  1  0  0  0  0
 16 13  1  0  0  0  0
 17 10  1  0  0  0  0
 17 15  2  0  0  0  0
 18  9  1  0  0  0  0
 19 14  1  0  0  0  0
 20 15  1  0  0  0  0
 21 16  1  0  0  0  0
 22 18  2  0  0  0  0
 23  1  1  0  0  0  0
 23 17  1  0  0  0  0
 24 11  1  0  0  0  0
 24 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032655

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=CC(\C=C\C(=O)OCC(O)C2=CC=C(O)C=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H18O6/c1-23-17-10-12(2-8-15(17)20)3-9-18(22)24-11-16(21)13-4-6-14(19)7-5-13/h2-10,16,19-21H,11H2,1H3/b9-3+

> <INCHI_KEY>
CLQSQZGNPFWGAE-YCRREMRBSA-N

> <FORMULA>
C18H18O6

> <MOLECULAR_WEIGHT>
330.3319

> <EXACT_MASS>
330.110338308

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
33.748388188891525

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-hydroxy-2-(4-hydroxyphenyl)ethyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
2.27

> <JCHEM_LOGP>
2.844649915666667

> <ALOGPS_LOGS>
-4.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.014116994789552

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.324340822697389

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3746598843841396

> <JCHEM_POLAR_SURFACE_AREA>
96.22

> <JCHEM_REFRACTIVITY>
88.8291

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.75e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-2-(4-hydroxyphenyl)ethyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0032655
     RDKit          3D
(R)-2-Feruloyl-1-(4-Hydroxyphenyl)-1,2-ethanediol
 42 43  0  0  0  0  0  0  0  0999 V2000
   -6.6443    2.0501   -0.4088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9196    0.6468   -0.2736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8737   -0.2318   -0.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5835    0.2184   -0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5221   -0.6750    0.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1589   -0.1737    0.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1430   -0.9720    0.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2206   -0.4076    0.4883 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3983    0.8238    0.3639 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3195   -1.2195    0.6796 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5952   -0.6648    0.7301 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0137    0.0686   -0.5245 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9772   -0.8598   -1.5651 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4585    0.4506   -0.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8494    1.7638   -0.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1696    2.1316   -0.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1556    1.1583   -0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5031    1.4825    0.1651 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7898   -0.1677   -0.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4465   -0.5103   -0.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8637   -1.9945    0.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1619   -2.4776    0.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1699   -1.5677    0.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4752   -2.0669   -0.0143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3091    2.3875    0.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8421    2.1624   -1.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5405    2.5992   -0.7295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3439    1.2670   -0.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0031    0.9255    0.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2786   -2.0240    0.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7044    0.0864    1.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3863   -1.4282    0.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4522    0.9794   -0.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -1.7956   -1.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0909    2.5415   -0.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4935    3.1563    0.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7407    2.4506    0.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5733   -0.9070   -0.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1665   -1.5405   -0.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0696   -2.7187    0.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3513   -3.5306    0.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2549   -1.4166   -0.1585 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
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
  5 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23  3  1  0
 20 14  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  6 29  1  0
  7 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  0
 13 34  1  0
 15 35  1  0
 16 36  1  0
 18 37  1  0
 19 38  1  0
 20 39  1  0
 21 40  1  0
 22 41  1  0
 24 42  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       8.002   9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -8.002   1.540   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       9.336   6.930   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -2.667   6.160   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       6.668   8.470   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
CONECT    1   23                                                            
CONECT    2    8   12                                                       
CONECT    3    9   12                                                       
CONECT    4    6   13                                                       
CONECT    5    7   13                                                       
CONECT    6    4   14                                                       
CONECT    7    5   14                                                       
CONECT    8    2   15                                                       
CONECT    9    3   18                                                       
CONECT   10   12   17                                                       
CONECT   11   16   24                                                       
CONECT   12    2    3   10                                                  
CONECT   13    4    5   16                                                  
CONECT   14    6    7   19                                                  
CONECT   15    8   17   20                                                  
CONECT   16   11   13   21                                                  
CONECT   17   10   15   23                                                  
CONECT   18    9   22   24                                                  
CONECT   19   14                                                            
CONECT   20   15                                                            
CONECT   21   16                                                            
CONECT   22   18                                                            
CONECT   23    1   17                                                       
CONECT   24   11   18                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   50    0
END

COMPND    HMDB0032655
HETATM    1  C1  UNL     1      -6.644   2.050  -0.409  1.00  0.00           C  
HETATM    2  O1  UNL     1      -6.920   0.647  -0.274  1.00  0.00           O  
HETATM    3  C2  UNL     1      -5.874  -0.232  -0.080  1.00  0.00           C  
HETATM    4  C3  UNL     1      -4.584   0.218  -0.015  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.522  -0.675   0.182  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.159  -0.174   0.248  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.143  -0.972   0.430  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.221  -0.408   0.488  1.00  0.00           C  
HETATM    9  O2  UNL     1       0.398   0.824   0.364  1.00  0.00           O  
HETATM   10  O3  UNL     1       1.319  -1.220   0.680  1.00  0.00           O  
HETATM   11  C8  UNL     1       2.595  -0.665   0.730  1.00  0.00           C  
HETATM   12  C9  UNL     1       3.014   0.069  -0.525  1.00  0.00           C  
HETATM   13  O4  UNL     1       2.977  -0.860  -1.565  1.00  0.00           O  
HETATM   14  C10 UNL     1       4.458   0.451  -0.342  1.00  0.00           C  
HETATM   15  C11 UNL     1       4.849   1.764  -0.185  1.00  0.00           C  
HETATM   16  C12 UNL     1       6.170   2.132  -0.017  1.00  0.00           C  
HETATM   17  C13 UNL     1       7.156   1.158  -0.002  1.00  0.00           C  
HETATM   18  O5  UNL     1       8.503   1.482   0.165  1.00  0.00           O  
HETATM   19  C14 UNL     1       6.790  -0.168  -0.157  1.00  0.00           C  
HETATM   20  C15 UNL     1       5.447  -0.510  -0.326  1.00  0.00           C  
HETATM   21  C16 UNL     1      -3.864  -1.994   0.302  1.00  0.00           C  
HETATM   22  C17 UNL     1      -5.162  -2.478   0.240  1.00  0.00           C  
HETATM   23  C18 UNL     1      -6.170  -1.568   0.046  1.00  0.00           C  
HETATM   24  O6  UNL     1      -7.475  -2.067  -0.014  1.00  0.00           O  
HETATM   25  H1  UNL     1      -6.309   2.388   0.592  1.00  0.00           H  
HETATM   26  H2  UNL     1      -5.842   2.162  -1.169  1.00  0.00           H  
HETATM   27  H3  UNL     1      -7.540   2.599  -0.730  1.00  0.00           H  
HETATM   28  H4  UNL     1      -4.344   1.267  -0.113  1.00  0.00           H  
HETATM   29  H5  UNL     1      -2.003   0.925   0.136  1.00  0.00           H  
HETATM   30  H6  UNL     1      -1.279  -2.024   0.538  1.00  0.00           H  
HETATM   31  H7  UNL     1       2.704   0.086   1.566  1.00  0.00           H  
HETATM   32  H8  UNL     1       3.386  -1.428   0.954  1.00  0.00           H  
HETATM   33  H9  UNL     1       2.452   0.979  -0.713  1.00  0.00           H  
HETATM   34  H10 UNL     1       3.004  -1.796  -1.226  1.00  0.00           H  
HETATM   35  H11 UNL     1       4.091   2.541  -0.194  1.00  0.00           H  
HETATM   36  H12 UNL     1       6.493   3.156   0.107  1.00  0.00           H  
HETATM   37  H13 UNL     1       8.741   2.451   0.275  1.00  0.00           H  
HETATM   38  H14 UNL     1       7.573  -0.907  -0.143  1.00  0.00           H  
HETATM   39  H15 UNL     1       5.166  -1.541  -0.446  1.00  0.00           H  
HETATM   40  H16 UNL     1      -3.070  -2.719   0.456  1.00  0.00           H  
HETATM   41  H17 UNL     1      -5.351  -3.531   0.343  1.00  0.00           H  
HETATM   42  H18 UNL     1      -8.255  -1.417  -0.159  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3
CONECT    3    4    4   23
CONECT    4    5   28
CONECT    5    6   21   21
CONECT    6    7    7   29
CONECT    7    8   30
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   12   31   32
CONECT   12   13   14   33
CONECT   13   34
CONECT   14   15   15   20
CONECT   15   16   35
CONECT   16   17   17   36
CONECT   17   18   19
CONECT   18   37
CONECT   19   20   20   38
CONECT   20   39
CONECT   21   22   40
CONECT   22   23   23   41
CONECT   23   24
CONECT   24   42
END

HMDB0032655
     RDKit          3D
(R)-2-Feruloyl-1-(4-Hydroxyphenyl)-1,2-ethanediol
 42 43  0  0  0  0  0  0  0  0999 V2000
   -6.6443    2.0501   -0.4088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9196    0.6468   -0.2736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8737   -0.2318   -0.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5835    0.2184   -0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5221   -0.6750    0.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1589   -0.1737    0.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1430   -0.9720    0.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2206   -0.4076    0.4883 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3983    0.8238    0.3639 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3195   -1.2195    0.6796 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5952   -0.6648    0.7301 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0137    0.0686   -0.5245 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9772   -0.8598   -1.5651 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4585    0.4506   -0.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8494    1.7638   -0.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1696    2.1316   -0.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1556    1.1583   -0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5031    1.4825    0.1651 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7898   -0.1677   -0.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4465   -0.5103   -0.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8637   -1.9945    0.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1619   -2.4776    0.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1699   -1.5677    0.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4752   -2.0669   -0.0143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3091    2.3875    0.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8421    2.1624   -1.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5405    2.5992   -0.7295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3439    1.2670   -0.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0031    0.9255    0.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2786   -2.0240    0.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7044    0.0864    1.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3863   -1.4282    0.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4522    0.9794   -0.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -1.7956   -1.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0909    2.5415   -0.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4935    3.1563    0.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7407    2.4506    0.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5733   -0.9070   -0.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1665   -1.5405   -0.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0696   -2.7187    0.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3513   -3.5306    0.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2549   -1.4166   -0.1585 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
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
  5 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23  3  1  0
 20 14  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  6 29  1  0
  7 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  0
 13 34  1  0
 15 35  1  0
 16 36  1  0
 18 37  1  0
 19 38  1  0
 20 39  1  0
 21 40  1  0
 22 41  1  0
 24 42  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Hydroxy-2-(4-hydroxyphenyl)ethyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid	HMDB

Chemical Formula

C₁₈H₁₈O₆

Average Molecular Weight

330.3319

Monoisotopic Molecular Weight

330.110338308

IUPAC Name

2-hydroxy-2-(4-hydroxyphenyl)ethyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Traditional Name

2-hydroxy-2-(4-hydroxyphenyl)ethyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

CAS Registry Number

177795-29-8

SMILES

COC1=C(O)C=CC(\C=C\C(=O)OCC(O)C2=CC=C(O)C=C2)=C1

InChI Identifier

InChI=1S/C18H18O6/c1-23-17-10-12(2-8-15(17)20)3-9-18(22)24-11-16(21)13-4-6-14(19)7-5-13/h2-10,16,19-21H,11H2,1H3/b9-3+

InChI Key

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

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0032655)
Cytoplasm (HMDB: HMDB0032655)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0032655)

Source

Endogenous

Endogenous (HMDB: HMDB0032655)

Plant

Plant (HMDB: HMDB0032655)

Exogenous

Food

Food (HMDB: HMDB0032655)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Exogenous (HMDB: HMDB0032655)

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
Water Solubility	0.018 g/L	ALOGPS
logP	2.27	ALOGPS
logP	2.84	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	9.32	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	96.22 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	88.83 m³·mol⁻¹	ChemAxon
Polarizability	33.75 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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
DeepCCS	[M+H]+	185.708	30932474
DeepCCS	[M-H]-	183.35	30932474
DeepCCS	[M-2H]-	217.522	30932474
DeepCCS	[M+Na]+	193.205	30932474
AllCCS	[M+H]+	178.8	32859911
AllCCS	[M+H-H2O]+	175.6	32859911
AllCCS	[M+NH4]+	181.8	32859911
AllCCS	[M+Na]+	182.7	32859911
AllCCS	[M-H]-	179.2	32859911
AllCCS	[M+Na-2H]-	179.0	32859911
AllCCS	[M+HCOO]-	179.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(R)-2-Feruloyl-1-(4-Hydroxyphenyl)-1,2-ethanediol	COC1=C(O)C=CC(\C=C\C(=O)OCC(O)C2=CC=C(O)C=C2)=C1	5185.1	Standard polar	33892256
(R)-2-Feruloyl-1-(4-Hydroxyphenyl)-1,2-ethanediol	COC1=C(O)C=CC(\C=C\C(=O)OCC(O)C2=CC=C(O)C=C2)=C1	3054.7	Standard non polar	33892256
(R)-2-Feruloyl-1-(4-Hydroxyphenyl)-1,2-ethanediol	COC1=C(O)C=CC(\C=C\C(=O)OCC(O)C2=CC=C(O)C=C2)=C1	3242.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(R)-2-Feruloyl-1-(4-Hydroxyphenyl)-1,2-ethanediol,1TMS,isomer #1	COC1=CC(/C=C/C(=O)OCC(O)C2=CC=C(O)C=C2)=CC=C1O[Si](C)(C)C	3196.7	Semi standard non polar	33892256
(R)-2-Feruloyl-1-(4-Hydroxyphenyl)-1,2-ethanediol,1TMS,isomer #2	COC1=CC(/C=C/C(=O)OCC(O[Si](C)(C)C)C2=CC=C(O)C=C2)=CC=C1O	3234.6	Semi standard non polar	33892256
(R)-2-Feruloyl-1-(4-Hydroxyphenyl)-1,2-ethanediol,1TMS,isomer #3	COC1=CC(/C=C/C(=O)OCC(O)C2=CC=C(O[Si](C)(C)C)C=C2)=CC=C1O	3137.3	Semi standard non polar	33892256
(R)-2-Feruloyl-1-(4-Hydroxyphenyl)-1,2-ethanediol,2TMS,isomer #1	COC1=CC(/C=C/C(=O)OCC(O[Si](C)(C)C)C2=CC=C(O)C=C2)=CC=C1O[Si](C)(C)C	3171.7	Semi standard non polar	33892256
(R)-2-Feruloyl-1-(4-Hydroxyphenyl)-1,2-ethanediol,2TMS,isomer #2	COC1=CC(/C=C/C(=O)OCC(O)C2=CC=C(O[Si](C)(C)C)C=C2)=CC=C1O[Si](C)(C)C	3143.3	Semi standard non polar	33892256
(R)-2-Feruloyl-1-(4-Hydroxyphenyl)-1,2-ethanediol,2TMS,isomer #3	COC1=CC(/C=C/C(=O)OCC(O[Si](C)(C)C)C2=CC=C(O[Si](C)(C)C)C=C2)=CC=C1O	3087.9	Semi standard non polar	33892256
(R)-2-Feruloyl-1-(4-Hydroxyphenyl)-1,2-ethanediol,3TMS,isomer #1	COC1=CC(/C=C/C(=O)OCC(O[Si](C)(C)C)C2=CC=C(O[Si](C)(C)C)C=C2)=CC=C1O[Si](C)(C)C	3117.9	Semi standard non polar	33892256
(R)-2-Feruloyl-1-(4-Hydroxyphenyl)-1,2-ethanediol,1TBDMS,isomer #1	COC1=CC(/C=C/C(=O)OCC(O)C2=CC=C(O)C=C2)=CC=C1O[Si](C)(C)C(C)(C)C	3457.7	Semi standard non polar	33892256
(R)-2-Feruloyl-1-(4-Hydroxyphenyl)-1,2-ethanediol,1TBDMS,isomer #2	COC1=CC(/C=C/C(=O)OCC(O[Si](C)(C)C(C)(C)C)C2=CC=C(O)C=C2)=CC=C1O	3496.0	Semi standard non polar	33892256
(R)-2-Feruloyl-1-(4-Hydroxyphenyl)-1,2-ethanediol,1TBDMS,isomer #3	COC1=CC(/C=C/C(=O)OCC(O)C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)=CC=C1O	3399.2	Semi standard non polar	33892256
(R)-2-Feruloyl-1-(4-Hydroxyphenyl)-1,2-ethanediol,2TBDMS,isomer #1	COC1=CC(/C=C/C(=O)OCC(O[Si](C)(C)C(C)(C)C)C2=CC=C(O)C=C2)=CC=C1O[Si](C)(C)C(C)(C)C	3716.2	Semi standard non polar	33892256
(R)-2-Feruloyl-1-(4-Hydroxyphenyl)-1,2-ethanediol,2TBDMS,isomer #2	COC1=CC(/C=C/C(=O)OCC(O)C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)=CC=C1O[Si](C)(C)C(C)(C)C	3668.4	Semi standard non polar	33892256
(R)-2-Feruloyl-1-(4-Hydroxyphenyl)-1,2-ethanediol,2TBDMS,isomer #3	COC1=CC(/C=C/C(=O)OCC(O[Si](C)(C)C(C)(C)C)C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)=CC=C1O	3606.5	Semi standard non polar	33892256
(R)-2-Feruloyl-1-(4-Hydroxyphenyl)-1,2-ethanediol,3TBDMS,isomer #1	COC1=CC(/C=C/C(=O)OCC(O[Si](C)(C)C(C)(C)C)C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)=CC=C1O[Si](C)(C)C(C)(C)C	3856.3	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 - (R)-2-Feruloyl-1-(4-Hydroxyphenyl)-1,2-ethanediol GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-1900000000-9f292df3fc84a87c74b6	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (R)-2-Feruloyl-1-(4-Hydroxyphenyl)-1,2-ethanediol GC-MS (3 TMS) - 70eV, Positive	splash10-00lr-8390270000-1d39f4c4509fc83bcdca	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (R)-2-Feruloyl-1-(4-Hydroxyphenyl)-1,2-ethanediol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (R)-2-Feruloyl-1-(4-Hydroxyphenyl)-1,2-ethanediol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - (R)-2-Feruloyl-1-(4-Hydroxyphenyl)-1,2-ethanediol 10V, Positive-QTOF	splash10-001r-0906000000-4b385f72aeaeafed077f	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-2-Feruloyl-1-(4-Hydroxyphenyl)-1,2-ethanediol 20V, Positive-QTOF	splash10-002r-0901000000-25c78652b472357a5aec	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-2-Feruloyl-1-(4-Hydroxyphenyl)-1,2-ethanediol 40V, Positive-QTOF	splash10-00ts-2900000000-579664dd957dd84a0dc3	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-2-Feruloyl-1-(4-Hydroxyphenyl)-1,2-ethanediol 10V, Negative-QTOF	splash10-004i-0903000000-2a62d2e6e589ba8fcf13	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-2-Feruloyl-1-(4-Hydroxyphenyl)-1,2-ethanediol 20V, Negative-QTOF	splash10-002f-1900000000-4c03a84d7f57cef82c69	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-2-Feruloyl-1-(4-Hydroxyphenyl)-1,2-ethanediol 40V, Negative-QTOF	splash10-004l-3900000000-c53b79ac50977b7caf78	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-2-Feruloyl-1-(4-Hydroxyphenyl)-1,2-ethanediol 10V, Positive-QTOF	splash10-004i-0902000000-686e5e4bc652b7030b28	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-2-Feruloyl-1-(4-Hydroxyphenyl)-1,2-ethanediol 20V, Positive-QTOF	splash10-0002-3912000000-bdc2bef01894134f195f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-2-Feruloyl-1-(4-Hydroxyphenyl)-1,2-ethanediol 40V, Positive-QTOF	splash10-006t-1900000000-3f5e232db4dd4d39f538	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-2-Feruloyl-1-(4-Hydroxyphenyl)-1,2-ethanediol 10V, Negative-QTOF	splash10-004l-1809000000-f2dab53063fdb9ca56dd	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-2-Feruloyl-1-(4-Hydroxyphenyl)-1,2-ethanediol 20V, Negative-QTOF	splash10-014u-1900000000-e11cfaf0a39e07a19811	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-2-Feruloyl-1-(4-Hydroxyphenyl)-1,2-ethanediol 40V, Negative-QTOF	splash10-000t-0900000000-3c54a0592436fada6933	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FDB010605

KNApSAcK ID

Not Available

Chemspider ID

32679485

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

76764608

PDB ID

Not Available

ChEBI ID

175205

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for (R)-2-Feruloyl-1-(4-Hydroxyphenyl)-1,2-ethanediol (HMDB0032655)

MOL for HMDB0032655 ((R)-2-Feruloyl-1-(4-Hydroxyphenyl)-1,2-ethanediol)

3D MOL for HMDB0032655 ((R)-2-Feruloyl-1-(4-Hydroxyphenyl)-1,2-ethanediol)

3D SDF for HMDB0032655 ((R)-2-Feruloyl-1-(4-Hydroxyphenyl)-1,2-ethanediol)

3D-SDF for HMDB0032655 ((R)-2-Feruloyl-1-(4-Hydroxyphenyl)-1,2-ethanediol)

PDB for HMDB0032655 ((R)-2-Feruloyl-1-(4-Hydroxyphenyl)-1,2-ethanediol)

3D PDB for HMDB0032655 ((R)-2-Feruloyl-1-(4-Hydroxyphenyl)-1,2-ethanediol)

SMILES for HMDB0032655 ((R)-2-Feruloyl-1-(4-Hydroxyphenyl)-1,2-ethanediol)

INCHI for HMDB0032655 ((R)-2-Feruloyl-1-(4-Hydroxyphenyl)-1,2-ethanediol)

Structure for HMDB0032655 ((R)-2-Feruloyl-1-(4-Hydroxyphenyl)-1,2-ethanediol)

3D Structure for HMDB0032655 ((R)-2-Feruloyl-1-(4-Hydroxyphenyl)-1,2-ethanediol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra