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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:28:19 UTC

Update Date

2022-03-07 02:56:46 UTC

HMDB ID

HMDB0040866

Secondary Accession Numbers

HMDB40866

Metabolite Identification

Common Name

1-O-2'-Hydroxy-4'-methoxycinnamoyl-b-D-glucose

Description

1-O-2'-Hydroxy-4'-methoxycinnamoyl-b-D-glucose belongs to the class of organic compounds known as hydroxycinnamic acid glycosides. These are glycosylated hydoxycinnamic acids derivatives. 1-O-2'-Hydroxy-4'-methoxycinnamoyl-b-D-glucose has been detected, but not quantified in, several different foods, such as red tea, black tea, herbs and spices, green tea, and herbal tea. This could make 1-O-2'-hydroxy-4'-methoxycinnamoyl-b-D-glucose a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 1-O-2'-Hydroxy-4'-methoxycinnamoyl-b-D-glucose.

Structure

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

HMDB0040866
     RDKit          3D
1-O-2'-Hydroxy-4'-methoxycinnamoyl-b-D-glucose
 45 46  0  0  0  0  0  0  0  0999 V2000
    8.5407    0.9219    0.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5531    0.5576    1.0159 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2366    0.4934    0.6141 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2640    0.1430    1.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9540    0.0790    1.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5766    0.3585   -0.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1873    0.2898   -0.5972 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1910   -0.0350    0.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1863   -0.0783   -0.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4457    0.1956   -1.5352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2515   -0.4178    0.4751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5835   -0.4724    0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4112    0.4241    0.6921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6157    0.5346    0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4881    1.5222    0.7501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8474    2.7437    0.8001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3644   -0.7769   -0.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4494   -0.5987   -0.9069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4571   -1.8543   -0.6319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0999   -3.0808   -0.6094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1935   -1.8493    0.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6018   -2.0304    1.5353 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5491    0.7119   -1.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3042    1.0133   -2.3905 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8929    0.7789   -0.6795 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4181    1.9812   -0.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4362    0.2290   -0.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5655    0.7814    0.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5493   -0.0828    2.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2309   -0.2007    1.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9312    0.5249   -1.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3644   -0.2741    1.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5892   -0.1998   -1.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4894    0.9269   -1.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5071    1.5878    0.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5965    1.1041    1.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1210    2.7594    0.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7557   -1.0728    0.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2063   -0.1404   -0.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1604   -1.5376   -1.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0952   -3.3874    0.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4956   -2.6536   -0.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8231   -1.9928    2.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4170    1.0151   -2.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6730    1.0589   -1.3927 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
  6 23  1  0
 23 24  1  0
 23 25  2  0
 25  3  1  0
 21 12  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  5 30  1  0
  7 31  1  0
  8 32  1  0
 12 33  1  0
 14 34  1  0
 15 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
 24 44  1  0
 25 45  1  0
M  END


  Mrv0541 05061312122D          

 25 26  0  0  0  0            999 V2000
    1.4289    7.4250    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    5.7750    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    4.9500    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
    0.7145    4.5375    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
    2.1434    7.0125    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
  9  4  1  0  0  0  0
  9  6  2  0  0  0  0
 10  6  1  0  0  0  0
 10  8  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 10  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  9  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>
HMDB0040866

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H20O9/c1-23-9-4-2-8(10(18)6-9)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>
VUSUWXXWRAWGIH-HWKANZROSA-N

> <FORMULA>
C16H20O9

> <MOLECULAR_WEIGHT>
356.3246

> <EXACT_MASS>
356.110732238

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
35.24645105716506

> <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-(2-hydroxy-4-methoxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
-0.48

> <JCHEM_LOGP>
-0.35988508733333324

> <ALOGPS_LOGS>
-1.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.196068444805142

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.129513749328241

> <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>
6.25e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040866
     RDKit          3D
1-O-2'-Hydroxy-4'-methoxycinnamoyl-b-D-glucose
 45 46  0  0  0  0  0  0  0  0999 V2000
    8.5407    0.9219    0.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5531    0.5576    1.0159 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2366    0.4934    0.6141 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2640    0.1430    1.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9540    0.0790    1.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5766    0.3585   -0.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1873    0.2898   -0.5972 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1910   -0.0350    0.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1863   -0.0783   -0.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4457    0.1956   -1.5352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2515   -0.4178    0.4751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5835   -0.4724    0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4112    0.4241    0.6921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6157    0.5346    0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4881    1.5222    0.7501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8474    2.7437    0.8001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3644   -0.7769   -0.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4494   -0.5987   -0.9069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4571   -1.8543   -0.6319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0999   -3.0808   -0.6094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1935   -1.8493    0.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6018   -2.0304    1.5353 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5491    0.7119   -1.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3042    1.0133   -2.3905 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8929    0.7789   -0.6795 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4181    1.9812   -0.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4362    0.2290   -0.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5655    0.7814    0.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5493   -0.0828    2.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2309   -0.2007    1.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9312    0.5249   -1.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3644   -0.2741    1.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5892   -0.1998   -1.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4894    0.9269   -1.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5071    1.5878    0.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5965    1.1041    1.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1210    2.7594    0.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7557   -1.0728    0.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2063   -0.1404   -0.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1604   -1.5376   -1.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0952   -3.3874    0.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4956   -2.6536   -0.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8231   -1.9928    2.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4170    1.0151   -2.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6730    1.0589   -1.3927 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
  6 23  1  0
 23 24  1  0
 23 25  2  0
 25  3  1  0
 21 12  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  5 30  1  0
  7 31  1  0
  8 32  1  0
 12 33  1  0
 14 34  1  0
 15 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
 24 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       2.667  13.860   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  10.780   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   9.240   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       1.334   8.470   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       4.001  13.090   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    9   10                                                       
CONECT    7   11   17                                                       
CONECT    8    2    3   10                                                  
CONECT    9    4    6   23                                                  
CONECT   10    6    8   18                                                  
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   10                                                            
CONECT   19   12                                                            
CONECT   20   13                                                            
CONECT   21   14                                                            
CONECT   22   15                                                            
CONECT   23    1    9                                                       
CONECT   24   11   16                                                       
CONECT   25   12   16                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   52    0
END

COMPND    HMDB0040866
HETATM    1  C1  UNL     1       8.541   0.922   0.074  1.00  0.00           C  
HETATM    2  O1  UNL     1       7.553   0.558   1.016  1.00  0.00           O  
HETATM    3  C2  UNL     1       6.237   0.493   0.614  1.00  0.00           C  
HETATM    4  C3  UNL     1       5.264   0.143   1.508  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.954   0.079   1.109  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.577   0.358  -0.177  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.187   0.290  -0.597  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.191  -0.035   0.184  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.186  -0.078  -0.330  1.00  0.00           C  
HETATM   10  O2  UNL     1      -0.446   0.196  -1.535  1.00  0.00           O  
HETATM   11  O3  UNL     1      -1.252  -0.418   0.475  1.00  0.00           O  
HETATM   12  C9  UNL     1      -2.583  -0.472   0.028  1.00  0.00           C  
HETATM   13  O4  UNL     1      -3.411   0.424   0.692  1.00  0.00           O  
HETATM   14  C10 UNL     1      -4.616   0.535   0.003  1.00  0.00           C  
HETATM   15  C11 UNL     1      -5.488   1.522   0.750  1.00  0.00           C  
HETATM   16  O5  UNL     1      -4.847   2.744   0.800  1.00  0.00           O  
HETATM   17  C12 UNL     1      -5.364  -0.777  -0.054  1.00  0.00           C  
HETATM   18  O6  UNL     1      -6.449  -0.599  -0.907  1.00  0.00           O  
HETATM   19  C13 UNL     1      -4.457  -1.854  -0.632  1.00  0.00           C  
HETATM   20  O7  UNL     1      -5.100  -3.081  -0.609  1.00  0.00           O  
HETATM   21  C14 UNL     1      -3.193  -1.849   0.212  1.00  0.00           C  
HETATM   22  O8  UNL     1      -3.602  -2.030   1.535  1.00  0.00           O  
HETATM   23  C15 UNL     1       4.549   0.712  -1.084  1.00  0.00           C  
HETATM   24  O9  UNL     1       4.304   1.013  -2.390  1.00  0.00           O  
HETATM   25  C16 UNL     1       5.893   0.779  -0.679  1.00  0.00           C  
HETATM   26  H1  UNL     1       8.418   1.981  -0.220  1.00  0.00           H  
HETATM   27  H2  UNL     1       8.436   0.229  -0.788  1.00  0.00           H  
HETATM   28  H3  UNL     1       9.565   0.781   0.494  1.00  0.00           H  
HETATM   29  H4  UNL     1       5.549  -0.083   2.539  1.00  0.00           H  
HETATM   30  H5  UNL     1       3.231  -0.201   1.850  1.00  0.00           H  
HETATM   31  H6  UNL     1       1.931   0.525  -1.649  1.00  0.00           H  
HETATM   32  H7  UNL     1       1.364  -0.274   1.210  1.00  0.00           H  
HETATM   33  H8  UNL     1      -2.589  -0.200  -1.046  1.00  0.00           H  
HETATM   34  H9  UNL     1      -4.489   0.927  -1.025  1.00  0.00           H  
HETATM   35  H10 UNL     1      -6.507   1.588   0.321  1.00  0.00           H  
HETATM   36  H11 UNL     1      -5.597   1.104   1.790  1.00  0.00           H  
HETATM   37  H12 UNL     1      -4.121   2.759   0.147  1.00  0.00           H  
HETATM   38  H13 UNL     1      -5.756  -1.073   0.936  1.00  0.00           H  
HETATM   39  H14 UNL     1      -7.206  -0.140  -0.507  1.00  0.00           H  
HETATM   40  H15 UNL     1      -4.160  -1.538  -1.648  1.00  0.00           H  
HETATM   41  H16 UNL     1      -5.095  -3.387   0.351  1.00  0.00           H  
HETATM   42  H17 UNL     1      -2.496  -2.654  -0.090  1.00  0.00           H  
HETATM   43  H18 UNL     1      -2.823  -1.993   2.143  1.00  0.00           H  
HETATM   44  H19 UNL     1       3.417   1.015  -2.838  1.00  0.00           H  
HETATM   45  H20 UNL     1       6.673   1.059  -1.393  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3
CONECT    3    4    4   25
CONECT    4    5   29
CONECT    5    6    6   30
CONECT    6    7   23
CONECT    7    8    8   31
CONECT    8    9   32
CONECT    9   10   10   11
CONECT   11   12
CONECT   12   13   21   33
CONECT   13   14
CONECT   14   15   17   34
CONECT   15   16   35   36
CONECT   16   37
CONECT   17   18   19   38
CONECT   18   39
CONECT   19   20   21   40
CONECT   20   41
CONECT   21   22   42
CONECT   22   43
CONECT   23   24   25   25
CONECT   24   44
CONECT   25   45
END

HMDB0040866
     RDKit          3D
1-O-2'-Hydroxy-4'-methoxycinnamoyl-b-D-glucose
 45 46  0  0  0  0  0  0  0  0999 V2000
    8.5407    0.9219    0.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5531    0.5576    1.0159 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2366    0.4934    0.6141 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2640    0.1430    1.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9540    0.0790    1.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5766    0.3585   -0.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1873    0.2898   -0.5972 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1910   -0.0350    0.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1863   -0.0783   -0.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4457    0.1956   -1.5352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2515   -0.4178    0.4751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5835   -0.4724    0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4112    0.4241    0.6921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6157    0.5346    0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4881    1.5222    0.7501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8474    2.7437    0.8001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3644   -0.7769   -0.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4494   -0.5987   -0.9069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4571   -1.8543   -0.6319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0999   -3.0808   -0.6094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1935   -1.8493    0.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6018   -2.0304    1.5353 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5491    0.7119   -1.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3042    1.0133   -2.3905 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8929    0.7789   -0.6795 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4181    1.9812   -0.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4362    0.2290   -0.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5655    0.7814    0.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5493   -0.0828    2.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2309   -0.2007    1.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9312    0.5249   -1.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3644   -0.2741    1.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5892   -0.1998   -1.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4894    0.9269   -1.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5071    1.5878    0.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5965    1.1041    1.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1210    2.7594    0.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7557   -1.0728    0.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2063   -0.1404   -0.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1604   -1.5376   -1.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0952   -3.3874    0.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4956   -2.6536   -0.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8231   -1.9928    2.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4170    1.0151   -2.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6730    1.0589   -1.3927 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
  6 23  1  0
 23 24  1  0
 23 25  2  0
 25  3  1  0
 21 12  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  5 30  1  0
  7 31  1  0
  8 32  1  0
 12 33  1  0
 14 34  1  0
 15 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
 24 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-(2-hydroxy-4-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-(2-hydroxy-4-methoxyphenyl)prop-2-enoate

Traditional Name

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

CAS Registry Number

145227-80-1

SMILES

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

InChI Identifier

InChI=1S/C16H20O9/c1-23-9-4-2-8(10(18)6-9)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

VUSUWXXWRAWGIH-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
Hexose monosaccharide
Hydroxycinnamic acid
Cinnamic acid ester
Methoxyphenol
Phenoxy compound
Anisole
Phenol ether
Methoxybenzene
Styrene
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
Fatty acid ester
1-hydroxy-2-unsubstituted benzenoid
Phenol
Oxane
Benzenoid
Monosaccharide
Fatty acyl
Monocyclic benzene moiety
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Secondary alcohol
Carboxylic acid ester
Polyol
Oxacycle
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Carboxylic acid derivative
Acetal
Ether
Primary alcohol
Alcohol
Carbonyl group
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

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	6.25 g/L	ALOGPS
logP	-0.48	ALOGPS
logP	-0.36	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	9.13	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]+	189.508	30932474
DeepCCS	[M-H]-	186.909	30932474
DeepCCS	[M-2H]-	221.442	30932474
DeepCCS	[M+Na]+	197.174	30932474
AllCCS	[M+H]+	184.2	32859911
AllCCS	[M+H-H2O]+	181.3	32859911
AllCCS	[M+NH4]+	186.9	32859911
AllCCS	[M+Na]+	187.7	32859911
AllCCS	[M-H]-	179.9	32859911
AllCCS	[M+Na-2H]-	180.1	32859911
AllCCS	[M+HCOO]-	180.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-O-2'-Hydroxy-4'-methoxycinnamoyl-b-D-glucose	COC1=CC(O)=C(\C=C\C(=O)OC2OC(CO)C(O)C(O)C2O)C=C1	4989.6	Standard polar	33892256
1-O-2'-Hydroxy-4'-methoxycinnamoyl-b-D-glucose	COC1=CC(O)=C(\C=C\C(=O)OC2OC(CO)C(O)C(O)C2O)C=C1	3184.7	Standard non polar	33892256
1-O-2'-Hydroxy-4'-methoxycinnamoyl-b-D-glucose	COC1=CC(O)=C(\C=C\C(=O)OC2OC(CO)C(O)C(O)C2O)C=C1	3348.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1-O-2'-Hydroxy-4'-methoxycinnamoyl-b-D-glucose,1TMS,isomer #1	COC1=CC=C(/C=C/C(=O)OC2OC(CO)C(O)C(O)C2O)C(O[Si](C)(C)C)=C1	3218.3	Semi standard non polar	33892256
1-O-2'-Hydroxy-4'-methoxycinnamoyl-b-D-glucose,1TMS,isomer #2	COC1=CC=C(/C=C/C(=O)OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C(O)=C1	3226.6	Semi standard non polar	33892256
1-O-2'-Hydroxy-4'-methoxycinnamoyl-b-D-glucose,1TMS,isomer #3	COC1=CC=C(/C=C/C(=O)OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C(O)=C1	3196.9	Semi standard non polar	33892256
1-O-2'-Hydroxy-4'-methoxycinnamoyl-b-D-glucose,1TMS,isomer #4	COC1=CC=C(/C=C/C(=O)OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C(O)=C1	3182.9	Semi standard non polar	33892256
1-O-2'-Hydroxy-4'-methoxycinnamoyl-b-D-glucose,1TMS,isomer #5	COC1=CC=C(/C=C/C(=O)OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C(O)=C1	3212.8	Semi standard non polar	33892256
1-O-2'-Hydroxy-4'-methoxycinnamoyl-b-D-glucose,2TMS,isomer #1	COC1=CC=C(/C=C/C(=O)OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C(O[Si](C)(C)C)=C1	3131.0	Semi standard non polar	33892256
1-O-2'-Hydroxy-4'-methoxycinnamoyl-b-D-glucose,2TMS,isomer #10	COC1=CC=C(/C=C/C(=O)OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)=C1	3153.2	Semi standard non polar	33892256
1-O-2'-Hydroxy-4'-methoxycinnamoyl-b-D-glucose,2TMS,isomer #2	COC1=CC=C(/C=C/C(=O)OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)=C1	3124.8	Semi standard non polar	33892256
1-O-2'-Hydroxy-4'-methoxycinnamoyl-b-D-glucose,2TMS,isomer #3	COC1=CC=C(/C=C/C(=O)OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)=C1	3142.1	Semi standard non polar	33892256
1-O-2'-Hydroxy-4'-methoxycinnamoyl-b-D-glucose,2TMS,isomer #4	COC1=CC=C(/C=C/C(=O)OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	3128.0	Semi standard non polar	33892256
1-O-2'-Hydroxy-4'-methoxycinnamoyl-b-D-glucose,2TMS,isomer #5	COC1=CC=C(/C=C/C(=O)OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C(O)=C1	3163.2	Semi standard non polar	33892256
1-O-2'-Hydroxy-4'-methoxycinnamoyl-b-D-glucose,2TMS,isomer #6	COC1=CC=C(/C=C/C(=O)OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C(O)=C1	3150.9	Semi standard non polar	33892256
1-O-2'-Hydroxy-4'-methoxycinnamoyl-b-D-glucose,2TMS,isomer #7	COC1=CC=C(/C=C/C(=O)OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C(O)=C1	3167.9	Semi standard non polar	33892256
1-O-2'-Hydroxy-4'-methoxycinnamoyl-b-D-glucose,2TMS,isomer #8	COC1=CC=C(/C=C/C(=O)OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)=C1	3135.0	Semi standard non polar	33892256
1-O-2'-Hydroxy-4'-methoxycinnamoyl-b-D-glucose,2TMS,isomer #9	COC1=CC=C(/C=C/C(=O)OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)=C1	3143.3	Semi standard non polar	33892256
1-O-2'-Hydroxy-4'-methoxycinnamoyl-b-D-glucose,3TMS,isomer #1	COC1=CC=C(/C=C/C(=O)OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)=C1	3080.1	Semi standard non polar	33892256
1-O-2'-Hydroxy-4'-methoxycinnamoyl-b-D-glucose,3TMS,isomer #10	COC1=CC=C(/C=C/C(=O)OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)=C1	3122.2	Semi standard non polar	33892256
1-O-2'-Hydroxy-4'-methoxycinnamoyl-b-D-glucose,3TMS,isomer #2	COC1=CC=C(/C=C/C(=O)OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)=C1	3097.1	Semi standard non polar	33892256
1-O-2'-Hydroxy-4'-methoxycinnamoyl-b-D-glucose,3TMS,isomer #3	COC1=CC=C(/C=C/C(=O)OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	3079.8	Semi standard non polar	33892256
1-O-2'-Hydroxy-4'-methoxycinnamoyl-b-D-glucose,3TMS,isomer #4	COC1=CC=C(/C=C/C(=O)OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)=C1	3093.8	Semi standard non polar	33892256
1-O-2'-Hydroxy-4'-methoxycinnamoyl-b-D-glucose,3TMS,isomer #5	COC1=CC=C(/C=C/C(=O)OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	3096.9	Semi standard non polar	33892256
1-O-2'-Hydroxy-4'-methoxycinnamoyl-b-D-glucose,3TMS,isomer #6	COC1=CC=C(/C=C/C(=O)OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	3096.5	Semi standard non polar	33892256
1-O-2'-Hydroxy-4'-methoxycinnamoyl-b-D-glucose,3TMS,isomer #7	COC1=CC=C(/C=C/C(=O)OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)=C1	3107.3	Semi standard non polar	33892256
1-O-2'-Hydroxy-4'-methoxycinnamoyl-b-D-glucose,3TMS,isomer #8	COC1=CC=C(/C=C/C(=O)OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)=C1	3149.1	Semi standard non polar	33892256
1-O-2'-Hydroxy-4'-methoxycinnamoyl-b-D-glucose,3TMS,isomer #9	COC1=CC=C(/C=C/C(=O)OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)=C1	3107.3	Semi standard non polar	33892256
1-O-2'-Hydroxy-4'-methoxycinnamoyl-b-D-glucose,4TMS,isomer #1	COC1=CC=C(/C=C/C(=O)OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)=C1	3082.4	Semi standard non polar	33892256
1-O-2'-Hydroxy-4'-methoxycinnamoyl-b-D-glucose,4TMS,isomer #2	COC1=CC=C(/C=C/C(=O)OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	3104.4	Semi standard non polar	33892256
1-O-2'-Hydroxy-4'-methoxycinnamoyl-b-D-glucose,4TMS,isomer #3	COC1=CC=C(/C=C/C(=O)OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	3066.8	Semi standard non polar	33892256
1-O-2'-Hydroxy-4'-methoxycinnamoyl-b-D-glucose,4TMS,isomer #4	COC1=CC=C(/C=C/C(=O)OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	3058.9	Semi standard non polar	33892256
1-O-2'-Hydroxy-4'-methoxycinnamoyl-b-D-glucose,4TMS,isomer #5	COC1=CC=C(/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)C(O)=C1	3115.5	Semi standard non polar	33892256
1-O-2'-Hydroxy-4'-methoxycinnamoyl-b-D-glucose,5TMS,isomer #1	COC1=CC=C(/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)C(O[Si](C)(C)C)=C1	3091.1	Semi standard non polar	33892256
1-O-2'-Hydroxy-4'-methoxycinnamoyl-b-D-glucose,1TBDMS,isomer #1	COC1=CC=C(/C=C/C(=O)OC2OC(CO)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)=C1	3497.7	Semi standard non polar	33892256
1-O-2'-Hydroxy-4'-methoxycinnamoyl-b-D-glucose,1TBDMS,isomer #2	COC1=CC=C(/C=C/C(=O)OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C(O)=C1	3489.1	Semi standard non polar	33892256
1-O-2'-Hydroxy-4'-methoxycinnamoyl-b-D-glucose,1TBDMS,isomer #3	COC1=CC=C(/C=C/C(=O)OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)=C1	3466.3	Semi standard non polar	33892256
1-O-2'-Hydroxy-4'-methoxycinnamoyl-b-D-glucose,1TBDMS,isomer #4	COC1=CC=C(/C=C/C(=O)OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)=C1	3454.7	Semi standard non polar	33892256
1-O-2'-Hydroxy-4'-methoxycinnamoyl-b-D-glucose,1TBDMS,isomer #5	COC1=CC=C(/C=C/C(=O)OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)=C1	3486.1	Semi standard non polar	33892256
1-O-2'-Hydroxy-4'-methoxycinnamoyl-b-D-glucose,2TBDMS,isomer #1	COC1=CC=C(/C=C/C(=O)OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)=C1	3631.8	Semi standard non polar	33892256
1-O-2'-Hydroxy-4'-methoxycinnamoyl-b-D-glucose,2TBDMS,isomer #10	COC1=CC=C(/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)C(O)=C1	3638.3	Semi standard non polar	33892256
1-O-2'-Hydroxy-4'-methoxycinnamoyl-b-D-glucose,2TBDMS,isomer #2	COC1=CC=C(/C=C/C(=O)OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)=C1	3665.3	Semi standard non polar	33892256
1-O-2'-Hydroxy-4'-methoxycinnamoyl-b-D-glucose,2TBDMS,isomer #3	COC1=CC=C(/C=C/C(=O)OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)=C1	3671.4	Semi standard non polar	33892256
1-O-2'-Hydroxy-4'-methoxycinnamoyl-b-D-glucose,2TBDMS,isomer #4	COC1=CC=C(/C=C/C(=O)OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1	3669.0	Semi standard non polar	33892256
1-O-2'-Hydroxy-4'-methoxycinnamoyl-b-D-glucose,2TBDMS,isomer #5	COC1=CC=C(/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)C(O)=C1	3609.7	Semi standard non polar	33892256
1-O-2'-Hydroxy-4'-methoxycinnamoyl-b-D-glucose,2TBDMS,isomer #6	COC1=CC=C(/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)C(O)=C1	3618.2	Semi standard non polar	33892256
1-O-2'-Hydroxy-4'-methoxycinnamoyl-b-D-glucose,2TBDMS,isomer #7	COC1=CC=C(/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)C(O)=C1	3613.5	Semi standard non polar	33892256
1-O-2'-Hydroxy-4'-methoxycinnamoyl-b-D-glucose,2TBDMS,isomer #8	COC1=CC=C(/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)C(O)=C1	3626.2	Semi standard non polar	33892256
1-O-2'-Hydroxy-4'-methoxycinnamoyl-b-D-glucose,2TBDMS,isomer #9	COC1=CC=C(/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)C(O)=C1	3632.0	Semi standard non polar	33892256
1-O-2'-Hydroxy-4'-methoxycinnamoyl-b-D-glucose,3TBDMS,isomer #1	COC1=CC=C(/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)C(O[Si](C)(C)C(C)(C)C)=C1	3812.5	Semi standard non polar	33892256
1-O-2'-Hydroxy-4'-methoxycinnamoyl-b-D-glucose,3TBDMS,isomer #10	COC1=CC=C(/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)C(O)=C1	3768.8	Semi standard non polar	33892256
1-O-2'-Hydroxy-4'-methoxycinnamoyl-b-D-glucose,3TBDMS,isomer #2	COC1=CC=C(/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)C(O[Si](C)(C)C(C)(C)C)=C1	3826.8	Semi standard non polar	33892256
1-O-2'-Hydroxy-4'-methoxycinnamoyl-b-D-glucose,3TBDMS,isomer #3	COC1=CC=C(/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)C(O[Si](C)(C)C(C)(C)C)=C1	3803.4	Semi standard non polar	33892256
1-O-2'-Hydroxy-4'-methoxycinnamoyl-b-D-glucose,3TBDMS,isomer #4	COC1=CC=C(/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)C(O[Si](C)(C)C(C)(C)C)=C1	3830.4	Semi standard non polar	33892256
1-O-2'-Hydroxy-4'-methoxycinnamoyl-b-D-glucose,3TBDMS,isomer #5	COC1=CC=C(/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)C(O[Si](C)(C)C(C)(C)C)=C1	3836.5	Semi standard non polar	33892256
1-O-2'-Hydroxy-4'-methoxycinnamoyl-b-D-glucose,3TBDMS,isomer #6	COC1=CC=C(/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)C(O[Si](C)(C)C(C)(C)C)=C1	3837.2	Semi standard non polar	33892256
1-O-2'-Hydroxy-4'-methoxycinnamoyl-b-D-glucose,3TBDMS,isomer #7	COC1=CC=C(/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)C(O)=C1	3780.1	Semi standard non polar	33892256
1-O-2'-Hydroxy-4'-methoxycinnamoyl-b-D-glucose,3TBDMS,isomer #8	COC1=CC=C(/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)C(O)=C1	3802.0	Semi standard non polar	33892256
1-O-2'-Hydroxy-4'-methoxycinnamoyl-b-D-glucose,3TBDMS,isomer #9	COC1=CC=C(/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)C(O)=C1	3768.3	Semi standard non polar	33892256
1-O-2'-Hydroxy-4'-methoxycinnamoyl-b-D-glucose,4TBDMS,isomer #1	COC1=CC=C(/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)C(O[Si](C)(C)C(C)(C)C)=C1	4002.9	Semi standard non polar	33892256
1-O-2'-Hydroxy-4'-methoxycinnamoyl-b-D-glucose,4TBDMS,isomer #2	COC1=CC=C(/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)C(O[Si](C)(C)C(C)(C)C)=C1	4024.1	Semi standard non polar	33892256
1-O-2'-Hydroxy-4'-methoxycinnamoyl-b-D-glucose,4TBDMS,isomer #3	COC1=CC=C(/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)C(O[Si](C)(C)C(C)(C)C)=C1	3985.5	Semi standard non polar	33892256
1-O-2'-Hydroxy-4'-methoxycinnamoyl-b-D-glucose,4TBDMS,isomer #4	COC1=CC=C(/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)C(O[Si](C)(C)C(C)(C)C)=C1	3975.4	Semi standard non polar	33892256
1-O-2'-Hydroxy-4'-methoxycinnamoyl-b-D-glucose,4TBDMS,isomer #5	COC1=CC=C(/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)C(O)=C1	3967.3	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 - 1-O-2'-Hydroxy-4'-methoxycinnamoyl-b-D-glucose GC-MS (Non-derivatized) - 70eV, Positive	splash10-0kii-9723000000-ab0dd943ebf363c0e185	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-O-2'-Hydroxy-4'-methoxycinnamoyl-b-D-glucose GC-MS (4 TMS) - 70eV, Positive	splash10-0059-2273029000-37278f414f96ef31c403	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-O-2'-Hydroxy-4'-methoxycinnamoyl-b-D-glucose 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-2'-Hydroxy-4'-methoxycinnamoyl-b-D-glucose 10V, Positive-QTOF	splash10-06tk-0902000000-c516fe75ac5d15858561	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-O-2'-Hydroxy-4'-methoxycinnamoyl-b-D-glucose 20V, Positive-QTOF	splash10-002k-1900000000-bd6a50a0d9b904f188c9	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-O-2'-Hydroxy-4'-methoxycinnamoyl-b-D-glucose 40V, Positive-QTOF	splash10-000b-4900000000-26657609b9c041eb8e4b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-O-2'-Hydroxy-4'-methoxycinnamoyl-b-D-glucose 10V, Negative-QTOF	splash10-004i-0902000000-339aaee0cfdd4abb8a57	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-O-2'-Hydroxy-4'-methoxycinnamoyl-b-D-glucose 20V, Negative-QTOF	splash10-01tc-2900000000-94edb82292329dba706a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-O-2'-Hydroxy-4'-methoxycinnamoyl-b-D-glucose 40V, Negative-QTOF	splash10-0006-5900000000-145ed16775c05f9c7f72	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-O-2'-Hydroxy-4'-methoxycinnamoyl-b-D-glucose 10V, Negative-QTOF	splash10-0002-0900000000-969167d17423b510e29d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-O-2'-Hydroxy-4'-methoxycinnamoyl-b-D-glucose 20V, Negative-QTOF	splash10-056s-1900000000-cf7bb93dde67aad26f3e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-O-2'-Hydroxy-4'-methoxycinnamoyl-b-D-glucose 40V, Negative-QTOF	splash10-0535-4901000000-9d2c913c9e2a2e0f6a50	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-O-2'-Hydroxy-4'-methoxycinnamoyl-b-D-glucose 10V, Positive-QTOF	splash10-0bvj-0906000000-83019ded77c4cab2c599	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-O-2'-Hydroxy-4'-methoxycinnamoyl-b-D-glucose 20V, Positive-QTOF	splash10-0002-0900000000-6f1c860dc30cad2d08c9	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-O-2'-Hydroxy-4'-methoxycinnamoyl-b-D-glucose 40V, Positive-QTOF	splash10-059m-3921000000-87519be2363bde12d640	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	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

FDB020695

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

131752961

PDB ID

Not Available

ChEBI ID

168915

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-2'-Hydroxy-4'-methoxycinnamoyl-b-D-glucose (HMDB0040866)

MOL for HMDB0040866 (1-O-2'-Hydroxy-4'-methoxycinnamoyl-b-D-glucose)

3D MOL for HMDB0040866 (1-O-2'-Hydroxy-4'-methoxycinnamoyl-b-D-glucose)

3D SDF for HMDB0040866 (1-O-2'-Hydroxy-4'-methoxycinnamoyl-b-D-glucose)

3D-SDF for HMDB0040866 (1-O-2'-Hydroxy-4'-methoxycinnamoyl-b-D-glucose)

PDB for HMDB0040866 (1-O-2'-Hydroxy-4'-methoxycinnamoyl-b-D-glucose)

3D PDB for HMDB0040866 (1-O-2'-Hydroxy-4'-methoxycinnamoyl-b-D-glucose)

SMILES for HMDB0040866 (1-O-2'-Hydroxy-4'-methoxycinnamoyl-b-D-glucose)

INCHI for HMDB0040866 (1-O-2'-Hydroxy-4'-methoxycinnamoyl-b-D-glucose)

Structure for HMDB0040866 (1-O-2'-Hydroxy-4'-methoxycinnamoyl-b-D-glucose)

3D Structure for HMDB0040866 (1-O-2'-Hydroxy-4'-methoxycinnamoyl-b-D-glucose)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra