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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:07:36 UTC

Update Date

2022-03-07 02:55:07 UTC

HMDB ID

HMDB0036938

Secondary Accession Numbers

HMDB36938

Metabolite Identification

Common Name

1-O-Feruloylglucose

Description

1-O-Feruloylglucose belongs to the class of organic compounds known as hydroxycinnamic acid glycosides. These are glycosylated hydoxycinnamic acids derivatives. 1-O-Feruloylglucose is found, on average, in the highest concentration within a few different foods, such as jostaberries (Ribes × nidigrolaria), blackcurrants (Ribes nigrum), and rubus (blackberry, raspberry) and in a lower concentration in italian sweet red peppers (Capsicum annuum), apples (Malus pumila), and gooseberries (Ribes uva-crispa). 1-O-Feruloylglucose has also been detected, but not quantified in, highbush blueberries (Vaccinium corymbosum) and redcurrants (Ribes rubrum). This could make 1-O-feruloylglucose a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 1-O-Feruloylglucose.

Structure

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

HMDB0036938
     RDKit          3D
1-O-Feruloylglucose
 45 46  0  0  0  0  0  0  0  0999 V2000
    5.1568    1.8894    1.6390 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9953    0.8961    1.0786 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4928   -0.1585    0.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1031   -0.2273    0.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6317   -1.2798   -0.5652 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2205   -1.4424   -0.8106 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3576   -0.5682   -0.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0833   -0.7736   -0.6061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4219   -1.7759   -1.2888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028    0.1333   -0.1101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3668   -0.0592   -0.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0987   -0.2349    0.8239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4246   -0.3754    0.4891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2256   -1.1532    1.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1901   -0.5221    2.7481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0098    0.9771    0.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9364    0.9113   -0.8298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8634    1.8669   -0.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4268    2.9671   -0.8628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9653    1.0796   -1.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9911    1.9308   -1.6867 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4839   -2.2482   -1.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8392   -2.1322   -0.8982 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3440   -1.0896   -0.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7200   -1.0006    0.0213 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3331    1.4446    2.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7148    2.5469    2.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7017    2.4922    0.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4987    0.5505    0.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8334   -2.2875   -1.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6210    0.2990    0.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4905   -0.9735   -0.9745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4769   -0.9637   -0.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2503   -1.2496    1.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8401   -2.1797    1.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6716   -1.0226    3.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5335    1.4184    1.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4290    1.7573   -0.9176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2443    2.1937    0.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0194    3.7848   -0.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5612    0.7070   -2.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5372    1.5167   -2.4615 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1249   -3.0851   -1.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5185   -2.8841   -1.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3694   -1.6754   -0.3513 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
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
  5 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24  3  1  0
 20 11  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  6 30  1  0
  7 31  1  0
 11 32  1  0
 13 33  1  0
 14 34  1  0
 14 35  1  0
 15 36  1  0
 16 37  1  0
 17 38  1  0
 18 39  1  0
 19 40  1  0
 20 41  1  0
 21 42  1  0
 22 43  1  0
 23 44  1  0
 25 45  1  0
M  END


  Mrv0541 05061309252D          

 25 26  0  0  0  0            999 V2000
    0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   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
    2.1434    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    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
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  2  0  0  0  0
  5  3  2  0  0  0  0
  8  2  1  0  0  0  0
  8  3  1  0  0  0  0
  8  6  2  0  0  0  0
  9  4  1  0  0  0  0
 10  6  1  0  0  0  0
 10  9  2  0  0  0  0
 11  7  1  0  0  0  0
 12  5  1  0  0  0  0
 13 11  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  7  1  0  0  0  0
 18  9  1  0  0  0  0
 19 12  2  0  0  0  0
 20 13  1  0  0  0  0
 21 14  1  0  0  0  0
 22 15  1  0  0  0  0
 23  1  1  0  0  0  0
 23 10  1  0  0  0  0
 24 11  1  0  0  0  0
 24 16  1  0  0  0  0
 25 12  1  0  0  0  0
 25 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036938

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=CC(\C=C\C(=O)OC2OC(CO)C(O)C(O)C2O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H20O9/c1-23-10-6-8(2-4-9(10)18)3-5-12(19)25-16-15(22)14(21)13(20)11(7-17)24-16/h2-6,11,13-18,20-22H,7H2,1H3/b5-3+

> <INCHI_KEY>
JWRQVQWBNRGGPK-HWKANZROSA-N

> <FORMULA>
C16H20O9

> <MOLECULAR_WEIGHT>
356.3246

> <EXACT_MASS>
356.110732238

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
35.254491708598536

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
-0.44

> <JCHEM_LOGP>
-0.35988508733333324

> <ALOGPS_LOGS>
-1.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.19756280671132

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.865378836097273

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810938220288765

> <JCHEM_POLAR_SURFACE_AREA>
145.91

> <JCHEM_REFRACTIVITY>
83.93520000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.97e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036938
     RDKit          3D
1-O-Feruloylglucose
 45 46  0  0  0  0  0  0  0  0999 V2000
    5.1568    1.8894    1.6390 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9953    0.8961    1.0786 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4928   -0.1585    0.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1031   -0.2273    0.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6317   -1.2798   -0.5652 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2205   -1.4424   -0.8106 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3576   -0.5682   -0.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0833   -0.7736   -0.6061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4219   -1.7759   -1.2888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028    0.1333   -0.1101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3668   -0.0592   -0.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0987   -0.2349    0.8239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4246   -0.3754    0.4891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2256   -1.1532    1.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1901   -0.5221    2.7481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0098    0.9771    0.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9364    0.9113   -0.8298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8634    1.8669   -0.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4268    2.9671   -0.8628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9653    1.0796   -1.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9911    1.9308   -1.6867 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4839   -2.2482   -1.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8392   -2.1322   -0.8982 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3440   -1.0896   -0.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7200   -1.0006    0.0213 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3331    1.4446    2.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7148    2.5469    2.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7017    2.4922    0.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4987    0.5505    0.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8334   -2.2875   -1.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6210    0.2990    0.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4905   -0.9735   -0.9745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4769   -0.9637   -0.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2503   -1.2496    1.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8401   -2.1797    1.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6716   -1.0226    3.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5335    1.4184    1.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4290    1.7573   -0.9176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2443    2.1937    0.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0194    3.7848   -0.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5612    0.7070   -2.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5372    1.5167   -2.4615 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1249   -3.0851   -1.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5185   -2.8841   -1.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3694   -1.6754   -0.3513 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
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
  5 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24  3  1  0
 20 11  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  6 30  1  0
  7 31  1  0
 11 32  1  0
 13 33  1  0
 14 34  1  0
 14 35  1  0
 15 36  1  0
 16 37  1  0
 17 38  1  0
 18 39  1  0
 19 40  1  0
 20 41  1  0
 21 42  1  0
 22 43  1  0
 23 44  1  0
 25 45  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       1.334  13.090   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335  10.780   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  11.550   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  10.780   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       4.001  13.090   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       1.334  11.550   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
CONECT    1   23                                                            
CONECT    2    4    8                                                       
CONECT    3    5    8                                                       
CONECT    4    2    9                                                       
CONECT    5    3   12                                                       
CONECT    6    8   10                                                       
CONECT    7   11   17                                                       
CONECT    8    2    3    6                                                  
CONECT    9    4   10   18                                                  
CONECT   10    6    9   23                                                  
CONECT   11    7   13   24                                                  
CONECT   12    5   19   25                                                  
CONECT   13   11   14   20                                                  
CONECT   14   13   15   21                                                  
CONECT   15   14   16   22                                                  
CONECT   16   15   24   25                                                  
CONECT   17    7                                                            
CONECT   18    9                                                            
CONECT   19   12                                                            
CONECT   20   13                                                            
CONECT   21   14                                                            
CONECT   22   15                                                            
CONECT   23    1   10                                                       
CONECT   24   11   16                                                       
CONECT   25   12   16                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   52    0
END

COMPND    HMDB0036938
HETATM    1  C1  UNL     1       5.157   1.889   1.639  1.00  0.00           C  
HETATM    2  O1  UNL     1       5.995   0.896   1.079  1.00  0.00           O  
HETATM    3  C2  UNL     1       5.493  -0.158   0.346  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.103  -0.227   0.163  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.632  -1.280  -0.565  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.221  -1.442  -0.811  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.358  -0.568  -0.330  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.083  -0.774  -0.606  1.00  0.00           C  
HETATM    9  O2  UNL     1      -0.422  -1.776  -1.289  1.00  0.00           O  
HETATM   10  O3  UNL     1      -1.003   0.133  -0.110  1.00  0.00           O  
HETATM   11  C8  UNL     1      -2.367  -0.059  -0.370  1.00  0.00           C  
HETATM   12  O4  UNL     1      -3.099  -0.235   0.824  1.00  0.00           O  
HETATM   13  C9  UNL     1      -4.425  -0.375   0.489  1.00  0.00           C  
HETATM   14  C10 UNL     1      -5.226  -1.153   1.511  1.00  0.00           C  
HETATM   15  O5  UNL     1      -5.190  -0.522   2.748  1.00  0.00           O  
HETATM   16  C11 UNL     1      -5.010   0.977   0.222  1.00  0.00           C  
HETATM   17  O6  UNL     1      -5.936   0.911  -0.830  1.00  0.00           O  
HETATM   18  C12 UNL     1      -3.863   1.867  -0.264  1.00  0.00           C  
HETATM   19  O7  UNL     1      -4.427   2.967  -0.863  1.00  0.00           O  
HETATM   20  C13 UNL     1      -2.965   1.080  -1.170  1.00  0.00           C  
HETATM   21  O8  UNL     1      -1.991   1.931  -1.687  1.00  0.00           O  
HETATM   22  C14 UNL     1       4.484  -2.248  -1.108  1.00  0.00           C  
HETATM   23  C15 UNL     1       5.839  -2.132  -0.898  1.00  0.00           C  
HETATM   24  C16 UNL     1       6.344  -1.090  -0.173  1.00  0.00           C  
HETATM   25  O9  UNL     1       7.720  -1.001   0.021  1.00  0.00           O  
HETATM   26  H1  UNL     1       4.333   1.445   2.238  1.00  0.00           H  
HETATM   27  H2  UNL     1       5.715   2.547   2.335  1.00  0.00           H  
HETATM   28  H3  UNL     1       4.702   2.492   0.837  1.00  0.00           H  
HETATM   29  H4  UNL     1       3.499   0.550   0.607  1.00  0.00           H  
HETATM   30  H5  UNL     1       1.833  -2.288  -1.396  1.00  0.00           H  
HETATM   31  H6  UNL     1       1.621   0.299   0.258  1.00  0.00           H  
HETATM   32  H7  UNL     1      -2.490  -0.974  -0.975  1.00  0.00           H  
HETATM   33  H8  UNL     1      -4.477  -0.964  -0.463  1.00  0.00           H  
HETATM   34  H9  UNL     1      -6.250  -1.250   1.111  1.00  0.00           H  
HETATM   35  H10 UNL     1      -4.840  -2.180   1.646  1.00  0.00           H  
HETATM   36  H11 UNL     1      -4.672  -1.023   3.425  1.00  0.00           H  
HETATM   37  H12 UNL     1      -5.533   1.418   1.088  1.00  0.00           H  
HETATM   38  H13 UNL     1      -6.429   1.757  -0.918  1.00  0.00           H  
HETATM   39  H14 UNL     1      -3.244   2.194   0.608  1.00  0.00           H  
HETATM   40  H15 UNL     1      -4.019   3.785  -0.529  1.00  0.00           H  
HETATM   41  H16 UNL     1      -3.561   0.707  -2.026  1.00  0.00           H  
HETATM   42  H17 UNL     1      -1.537   1.517  -2.462  1.00  0.00           H  
HETATM   43  H18 UNL     1       4.125  -3.085  -1.685  1.00  0.00           H  
HETATM   44  H19 UNL     1       6.519  -2.884  -1.318  1.00  0.00           H  
HETATM   45  H20 UNL     1       8.369  -1.675  -0.351  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3
CONECT    3    4    4   24
CONECT    4    5   29
CONECT    5    6   22   22
CONECT    6    7    7   30
CONECT    7    8   31
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   12   20   32
CONECT   12   13
CONECT   13   14   16   33
CONECT   14   15   34   35
CONECT   15   36
CONECT   16   17   18   37
CONECT   17   38
CONECT   18   19   20   39
CONECT   19   40
CONECT   20   21   41
CONECT   21   42
CONECT   22   23   43
CONECT   23   24   24   44
CONECT   24   25
CONECT   25   45
END

HMDB0036938
     RDKit          3D
1-O-Feruloylglucose
 45 46  0  0  0  0  0  0  0  0999 V2000
    5.1568    1.8894    1.6390 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9953    0.8961    1.0786 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4928   -0.1585    0.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1031   -0.2273    0.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6317   -1.2798   -0.5652 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2205   -1.4424   -0.8106 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3576   -0.5682   -0.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0833   -0.7736   -0.6061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4219   -1.7759   -1.2888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028    0.1333   -0.1101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3668   -0.0592   -0.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0987   -0.2349    0.8239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4246   -0.3754    0.4891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2256   -1.1532    1.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1901   -0.5221    2.7481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0098    0.9771    0.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9364    0.9113   -0.8298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8634    1.8669   -0.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4268    2.9671   -0.8628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9653    1.0796   -1.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9911    1.9308   -1.6867 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4839   -2.2482   -1.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8392   -2.1322   -0.8982 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3440   -1.0896   -0.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7200   -1.0006    0.0213 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3331    1.4446    2.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7148    2.5469    2.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7017    2.4922    0.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4987    0.5505    0.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8334   -2.2875   -1.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6210    0.2990    0.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4905   -0.9735   -0.9745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4769   -0.9637   -0.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2503   -1.2496    1.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8401   -2.1797    1.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6716   -1.0226    3.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5335    1.4184    1.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4290    1.7573   -0.9176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2443    2.1937    0.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0194    3.7848   -0.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5612    0.7070   -2.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5372    1.5167   -2.4615 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1249   -3.0851   -1.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5185   -2.8841   -1.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3694   -1.6754   -0.3513 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
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
  5 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24  3  1  0
 20 11  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  6 30  1  0
  7 31  1  0
 11 32  1  0
 13 33  1  0
 14 34  1  0
 14 35  1  0
 15 36  1  0
 16 37  1  0
 17 38  1  0
 18 39  1  0
 19 40  1  0
 20 41  1  0
 21 42  1  0
 22 43  1  0
 23 44  1  0
 25 45  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid	HMDB

Chemical Formula

C₁₆H₂₀O₉

Average Molecular Weight

356.3246

Monoisotopic Molecular Weight

356.110732238

IUPAC Name

3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Traditional Name

3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

CAS Registry Number

7196-71-6

SMILES

COC1=C(O)C=CC(\C=C\C(=O)OC2OC(CO)C(O)C(O)C2O)=C1

InChI Identifier

InChI=1S/C16H20O9/c1-23-10-6-8(2-4-9(10)18)3-5-12(19)25-16-15(22)14(21)13(20)11(7-17)24-16/h2-6,11,13-18,20-22H,7H2,1H3/b5-3+

InChI Key

JWRQVQWBNRGGPK-HWKANZROSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxycinnamic acid glycosides. These are glycosylated hydoxycinnamic acids derivatives.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Hydroxycinnamic acids and derivatives

Direct Parent

Hydroxycinnamic acid glycosides

Alternative Parents

Substituents

Hydroxycinnamic acid glycoside
O-cinnamoyl glycoside
Coumaric acid or derivatives
Hexose monosaccharide
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
Oxane
Monosaccharide
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Secondary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Acetal
Carboxylic acid derivative
Polyol
Ether
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Alcohol
Primary alcohol
Organooxygen compound
Carbonyl group
Organic oxygen compound
Organic oxide
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (FooDB: )
Extracellular (FooDB: )

Route of exposure

Enteral

Ingestion (FooDB: )

Source

Exogenous

Food

Food (FooDB: )

Fruit

Pome

Apple (FooDB: FOOD00105)

Berry

Rubus (Blackberry, Raspberry) (FooDB: FOOD00160)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Gooseberry (FooDB: FOOD00157)
Strawberry (FooDB: FOOD00083)
Highbush blueberry (FooDB: FOOD00191)
Jostaberry (FooDB: FOOD00257)

Vegetable

Fruit vegetable

Pepper (FooDB: FOOD00040)
Green bell pepper (FooDB: FOOD00877)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)

Endogenous

Plant

Plant (FooDB: )

Not Available

Nutrient (FooDB: )

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	123 - 126 °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	5.97 g/L	ALOGPS
logP	-0.44	ALOGPS
logP	-0.36	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	9.87	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	145.91 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	83.94 m³·mol⁻¹	ChemAxon
Polarizability	35.25 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]+	190.542	30932474
DeepCCS	[M-H]-	188.08	30932474
DeepCCS	[M-2H]-	222.537	30932474
DeepCCS	[M+Na]+	198.565	30932474
AllCCS	[M+H]+	184.0	32859911
AllCCS	[M+H-H2O]+	181.1	32859911
AllCCS	[M+NH4]+	186.8	32859911
AllCCS	[M+Na]+	187.6	32859911
AllCCS	[M-H]-	179.6	32859911
AllCCS	[M+Na-2H]-	179.8	32859911
AllCCS	[M+HCOO]-	180.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-O-Feruloylglucose	COC1=C(O)C=CC(\C=C\C(=O)OC2OC(CO)C(O)C(O)C2O)=C1	5139.4	Standard polar	33892256
1-O-Feruloylglucose	COC1=C(O)C=CC(\C=C\C(=O)OC2OC(CO)C(O)C(O)C2O)=C1	3223.2	Standard non polar	33892256
1-O-Feruloylglucose	COC1=C(O)C=CC(\C=C\C(=O)OC2OC(CO)C(O)C(O)C2O)=C1	3290.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1-O-Feruloylglucose,1TMS,isomer #1	COC1=CC(/C=C/C(=O)OC2OC(CO)C(O)C(O)C2O)=CC=C1O[Si](C)(C)C	3268.5	Semi standard non polar	33892256
1-O-Feruloylglucose,1TMS,isomer #2	COC1=CC(/C=C/C(=O)OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=CC=C1O	3239.4	Semi standard non polar	33892256
1-O-Feruloylglucose,1TMS,isomer #3	COC1=CC(/C=C/C(=O)OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC=C1O	3203.7	Semi standard non polar	33892256
1-O-Feruloylglucose,1TMS,isomer #4	COC1=CC(/C=C/C(=O)OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC=C1O	3200.1	Semi standard non polar	33892256
1-O-Feruloylglucose,1TMS,isomer #5	COC1=CC(/C=C/C(=O)OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC=C1O	3220.7	Semi standard non polar	33892256
1-O-Feruloylglucose,2TMS,isomer #1	COC1=CC(/C=C/C(=O)OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=CC=C1O[Si](C)(C)C	3205.2	Semi standard non polar	33892256
1-O-Feruloylglucose,2TMS,isomer #10	COC1=CC(/C=C/C(=O)OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O	3172.4	Semi standard non polar	33892256
1-O-Feruloylglucose,2TMS,isomer #2	COC1=CC(/C=C/C(=O)OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC=C1O[Si](C)(C)C	3187.6	Semi standard non polar	33892256
1-O-Feruloylglucose,2TMS,isomer #3	COC1=CC(/C=C/C(=O)OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC=C1O[Si](C)(C)C	3198.9	Semi standard non polar	33892256
1-O-Feruloylglucose,2TMS,isomer #4	COC1=CC(/C=C/C(=O)OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3199.5	Semi standard non polar	33892256
1-O-Feruloylglucose,2TMS,isomer #5	COC1=CC(/C=C/C(=O)OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=CC=C1O	3183.9	Semi standard non polar	33892256
1-O-Feruloylglucose,2TMS,isomer #6	COC1=CC(/C=C/C(=O)OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=CC=C1O	3189.9	Semi standard non polar	33892256
1-O-Feruloylglucose,2TMS,isomer #7	COC1=CC(/C=C/C(=O)OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=CC=C1O	3190.1	Semi standard non polar	33892256
1-O-Feruloylglucose,2TMS,isomer #8	COC1=CC(/C=C/C(=O)OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC=C1O	3151.8	Semi standard non polar	33892256
1-O-Feruloylglucose,2TMS,isomer #9	COC1=CC(/C=C/C(=O)OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC=C1O	3165.0	Semi standard non polar	33892256
1-O-Feruloylglucose,3TMS,isomer #1	COC1=CC(/C=C/C(=O)OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=CC=C1O[Si](C)(C)C	3140.1	Semi standard non polar	33892256
1-O-Feruloylglucose,3TMS,isomer #10	COC1=CC(/C=C/C(=O)OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O	3128.2	Semi standard non polar	33892256
1-O-Feruloylglucose,3TMS,isomer #2	COC1=CC(/C=C/C(=O)OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=CC=C1O[Si](C)(C)C	3151.6	Semi standard non polar	33892256
1-O-Feruloylglucose,3TMS,isomer #3	COC1=CC(/C=C/C(=O)OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3141.6	Semi standard non polar	33892256
1-O-Feruloylglucose,3TMS,isomer #4	COC1=CC(/C=C/C(=O)OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC=C1O[Si](C)(C)C	3140.2	Semi standard non polar	33892256
1-O-Feruloylglucose,3TMS,isomer #5	COC1=CC(/C=C/C(=O)OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3149.6	Semi standard non polar	33892256
1-O-Feruloylglucose,3TMS,isomer #6	COC1=CC(/C=C/C(=O)OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3152.7	Semi standard non polar	33892256
1-O-Feruloylglucose,3TMS,isomer #7	COC1=CC(/C=C/C(=O)OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC=C1O	3141.3	Semi standard non polar	33892256
1-O-Feruloylglucose,3TMS,isomer #8	COC1=CC(/C=C/C(=O)OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC=C1O	3165.9	Semi standard non polar	33892256
1-O-Feruloylglucose,3TMS,isomer #9	COC1=CC(/C=C/C(=O)OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O	3141.0	Semi standard non polar	33892256
1-O-Feruloylglucose,4TMS,isomer #1	COC1=CC(/C=C/C(=O)OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC=C1O[Si](C)(C)C	3143.7	Semi standard non polar	33892256
1-O-Feruloylglucose,4TMS,isomer #2	COC1=CC(/C=C/C(=O)OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3152.4	Semi standard non polar	33892256
1-O-Feruloylglucose,4TMS,isomer #3	COC1=CC(/C=C/C(=O)OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3121.1	Semi standard non polar	33892256
1-O-Feruloylglucose,4TMS,isomer #4	COC1=CC(/C=C/C(=O)OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3108.3	Semi standard non polar	33892256
1-O-Feruloylglucose,4TMS,isomer #5	COC1=CC(/C=C/C(=O)OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O	3132.2	Semi standard non polar	33892256
1-O-Feruloylglucose,5TMS,isomer #1	COC1=CC(/C=C/C(=O)OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3154.4	Semi standard non polar	33892256
1-O-Feruloylglucose,1TBDMS,isomer #1	COC1=CC(/C=C/C(=O)OC2OC(CO)C(O)C(O)C2O)=CC=C1O[Si](C)(C)C(C)(C)C	3547.5	Semi standard non polar	33892256
1-O-Feruloylglucose,1TBDMS,isomer #2	COC1=CC(/C=C/C(=O)OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=CC=C1O	3516.3	Semi standard non polar	33892256
1-O-Feruloylglucose,1TBDMS,isomer #3	COC1=CC(/C=C/C(=O)OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC=C1O	3501.9	Semi standard non polar	33892256
1-O-Feruloylglucose,1TBDMS,isomer #4	COC1=CC(/C=C/C(=O)OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC=C1O	3486.7	Semi standard non polar	33892256
1-O-Feruloylglucose,1TBDMS,isomer #5	COC1=CC(/C=C/C(=O)OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC=C1O	3519.6	Semi standard non polar	33892256
1-O-Feruloylglucose,2TBDMS,isomer #1	COC1=CC(/C=C/C(=O)OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=CC=C1O[Si](C)(C)C(C)(C)C	3691.3	Semi standard non polar	33892256
1-O-Feruloylglucose,2TBDMS,isomer #10	COC1=CC(/C=C/C(=O)OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC=C1O	3702.9	Semi standard non polar	33892256
1-O-Feruloylglucose,2TBDMS,isomer #2	COC1=CC(/C=C/C(=O)OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC=C1O[Si](C)(C)C(C)(C)C	3722.8	Semi standard non polar	33892256
1-O-Feruloylglucose,2TBDMS,isomer #3	COC1=CC(/C=C/C(=O)OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC=C1O[Si](C)(C)C(C)(C)C	3719.6	Semi standard non polar	33892256
1-O-Feruloylglucose,2TBDMS,isomer #4	COC1=CC(/C=C/C(=O)OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	3731.9	Semi standard non polar	33892256
1-O-Feruloylglucose,2TBDMS,isomer #5	COC1=CC(/C=C/C(=O)OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC=C1O	3695.5	Semi standard non polar	33892256
1-O-Feruloylglucose,2TBDMS,isomer #6	COC1=CC(/C=C/C(=O)OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC=C1O	3687.7	Semi standard non polar	33892256
1-O-Feruloylglucose,2TBDMS,isomer #7	COC1=CC(/C=C/C(=O)OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC=C1O	3696.4	Semi standard non polar	33892256
1-O-Feruloylglucose,2TBDMS,isomer #8	COC1=CC(/C=C/C(=O)OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=CC=C1O	3688.8	Semi standard non polar	33892256
1-O-Feruloylglucose,2TBDMS,isomer #9	COC1=CC(/C=C/C(=O)OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=CC=C1O	3700.9	Semi standard non polar	33892256
1-O-Feruloylglucose,3TBDMS,isomer #1	COC1=CC(/C=C/C(=O)OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC=C1O[Si](C)(C)C(C)(C)C	3875.4	Semi standard non polar	33892256
1-O-Feruloylglucose,3TBDMS,isomer #10	COC1=CC(/C=C/C(=O)OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC=C1O	3851.4	Semi standard non polar	33892256
1-O-Feruloylglucose,3TBDMS,isomer #2	COC1=CC(/C=C/C(=O)OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC=C1O[Si](C)(C)C(C)(C)C	3879.7	Semi standard non polar	33892256
1-O-Feruloylglucose,3TBDMS,isomer #3	COC1=CC(/C=C/C(=O)OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	3868.1	Semi standard non polar	33892256
1-O-Feruloylglucose,3TBDMS,isomer #4	COC1=CC(/C=C/C(=O)OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=CC=C1O[Si](C)(C)C(C)(C)C	3885.2	Semi standard non polar	33892256
1-O-Feruloylglucose,3TBDMS,isomer #5	COC1=CC(/C=C/C(=O)OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	3891.2	Semi standard non polar	33892256
1-O-Feruloylglucose,3TBDMS,isomer #6	COC1=CC(/C=C/C(=O)OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	3892.3	Semi standard non polar	33892256
1-O-Feruloylglucose,3TBDMS,isomer #7	COC1=CC(/C=C/C(=O)OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=CC=C1O	3863.5	Semi standard non polar	33892256
1-O-Feruloylglucose,3TBDMS,isomer #8	COC1=CC(/C=C/C(=O)OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=CC=C1O	3880.4	Semi standard non polar	33892256
1-O-Feruloylglucose,3TBDMS,isomer #9	COC1=CC(/C=C/C(=O)OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC=C1O	3848.4	Semi standard non polar	33892256
1-O-Feruloylglucose,4TBDMS,isomer #1	COC1=CC(/C=C/C(=O)OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=CC=C1O[Si](C)(C)C(C)(C)C	4074.8	Semi standard non polar	33892256
1-O-Feruloylglucose,4TBDMS,isomer #2	COC1=CC(/C=C/C(=O)OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	4099.7	Semi standard non polar	33892256
1-O-Feruloylglucose,4TBDMS,isomer #3	COC1=CC(/C=C/C(=O)OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	4062.7	Semi standard non polar	33892256
1-O-Feruloylglucose,4TBDMS,isomer #4	COC1=CC(/C=C/C(=O)OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	4055.1	Semi standard non polar	33892256
1-O-Feruloylglucose,4TBDMS,isomer #5	COC1=CC(/C=C/C(=O)OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC=C1O	4054.4	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 - 1-O-Feruloylglucose GC-MS (Non-derivatized) - 70eV, Positive	splash10-0kii-9623000000-0dda4a08ab12a7b5fbc9	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-O-Feruloylglucose GC-MS (4 TMS) - 70eV, Positive	splash10-0059-2273039000-18c5c89770550df843dd	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-O-Feruloylglucose GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-O-Feruloylglucose 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 - 1-O-Feruloylglucose 10V, Positive-QTOF	splash10-004j-0902000000-24227394506e8ab64f52	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-O-Feruloylglucose 20V, Positive-QTOF	splash10-004j-0900000000-eb4cf06e241af96f6c24	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-O-Feruloylglucose 40V, Positive-QTOF	splash10-002b-3900000000-da7b3d7b488f8e9051eb	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-O-Feruloylglucose 10V, Negative-QTOF	splash10-004i-0902000000-37a716587e1315008931	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-O-Feruloylglucose 20V, Negative-QTOF	splash10-01tc-1900000000-39bdfa7a1ba96134e42e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-O-Feruloylglucose 40V, Negative-QTOF	splash10-002f-6900000000-322729ebffe36b54c807	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-O-Feruloylglucose 10V, Negative-QTOF	splash10-0a6r-0906000000-4f36c3d8b3ada7e9e659	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-O-Feruloylglucose 20V, Negative-QTOF	splash10-0kcs-1913000000-bf251348657a4fd3779f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-O-Feruloylglucose 40V, Negative-QTOF	splash10-001i-1901000000-405abedc8dbb2395567e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-O-Feruloylglucose 10V, Positive-QTOF	splash10-0a6r-0709000000-ce3525d91657e72b8edc	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-O-Feruloylglucose 20V, Positive-QTOF	splash10-0002-0900000000-98ca975741f21b42f0fd	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-O-Feruloylglucose 40V, Positive-QTOF	splash10-0a4i-2930000000-4f55cd0374f41611f3e0	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	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

FDB000238

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13962927

PDB ID

Not Available

ChEBI ID

168886

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 1-O-Feruloylglucose (HMDB0036938)

MOL for HMDB0036938 (1-O-Feruloylglucose)

3D MOL for HMDB0036938 (1-O-Feruloylglucose)

3D SDF for HMDB0036938 (1-O-Feruloylglucose)

3D-SDF for HMDB0036938 (1-O-Feruloylglucose)

PDB for HMDB0036938 (1-O-Feruloylglucose)

3D PDB for HMDB0036938 (1-O-Feruloylglucose)

SMILES for HMDB0036938 (1-O-Feruloylglucose)

INCHI for HMDB0036938 (1-O-Feruloylglucose)

Structure for HMDB0036938 (1-O-Feruloylglucose)

3D Structure for HMDB0036938 (1-O-Feruloylglucose)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra