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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:07:29 UTC

Update Date

2022-03-07 02:55:07 UTC

HMDB ID

HMDB0036936

Secondary Accession Numbers

HMDB36936

Metabolite Identification

Common Name

1-O-p-Coumaroyl-beta-D-glucose

Description

1-O-p-Coumaroyl-beta-D-glucose belongs to the class of organic compounds known as hydroxycinnamic acid glycosides. These are glycosylated hydoxycinnamic acids derivatives. 1-O-p-Coumaroyl-beta-D-glucose is found, on average, in the highest concentration within a few different foods, such as strawberries (Fragaria X ananassa), jostaberries (Ribes × nidigrolaria), and blackcurrants (Ribes nigrum) and in a lower concentration in red bell peppers (Capsicum annuum), rubus (blackberry, raspberry), and gooseberries (Ribes uva-crispa). 1-O-p-Coumaroyl-beta-D-glucose has also been detected, but not quantified in, several different foods, such as broccolis (Brassica oleracea var. italica), potatos (Solanum tuberosum), soy beans (Glycine max), chives (Allium schoenoprasum), and white cabbages (Brassica oleracea L. var. capitata L. f. alba DC.). This could make 1-O-p-coumaroyl-beta-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-p-Coumaroyl-beta-D-glucose.

Structure

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

HMDB0036936
     RDKit          3D
1-O-p-Coumaroyl-beta-D-glucose
 41 42  0  0  0  0  0  0  0  0999 V2000
    0.3988   -1.2391   -1.2278 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6245   -0.4651   -0.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9917   -0.1534    0.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0039   -0.6966   -0.5707 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3872   -0.4383   -0.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3645   -1.0762   -1.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6843   -0.8426   -0.7303 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1239   -0.0042    0.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4771    0.2013    0.5211 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1410    0.6171    1.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7864    0.4072    0.7520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4615    0.0814    0.3432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8000   -0.1713    0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4583    0.9483   -0.4953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6282    0.4594   -1.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2840    1.5455   -1.8997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4370    1.0656   -2.4748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6258   -0.0176   -0.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7042    0.8649    0.0253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9250    0.0556    1.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6486    1.4118    1.5125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6214   -0.7391    1.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0635   -2.0422    0.7874 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1621    0.5392    0.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7433   -1.3715   -1.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0658   -1.7431   -1.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4533   -1.3403   -1.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9135   -0.4331    1.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4232    1.2998    1.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0505    0.9339    1.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7717   -0.8991   -0.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3880   -0.4171   -1.7483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5867    1.9008   -2.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5375    2.3715   -1.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0830    1.8184   -2.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9634   -1.0548   -0.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5434    0.4136    0.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5312   -0.3622    2.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9992    1.7438    2.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1003   -0.8742    2.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6330   -2.2979   -0.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  8 10  1  0
 10 11  2  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 11  5  1  0
 22 13  1  0
  3 24  1  0
  4 25  1  0
  6 26  1  0
  7 27  1  0
  9 28  1  0
 10 29  1  0
 11 30  1  0
 13 31  1  0
 15 32  1  0
 16 33  1  0
 16 34  1  0
 17 35  1  0
 18 36  1  0
 19 37  1  0
 20 38  1  0
 21 39  1  0
 22 40  1  0
 23 41  1  0
M  END

  Mrv0541 05061309252D          

 23 24  0  0  0  0            999 V2000
    2.8579    4.9500    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
    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    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
   -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
    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
    0.0000    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  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  3  2  0  0  0  0
  8  1  2  0  0  0  0
  8  2  1  0  0  0  0
  8  3  1  0  0  0  0
  9  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  7  1  0  0  0  0
 11  6  1  0  0  0  0
 12 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16  7  1  0  0  0  0
 17  9  1  0  0  0  0
 18 11  2  0  0  0  0
 19 12  1  0  0  0  0
 20 13  1  0  0  0  0
 21 14  1  0  0  0  0
 22 10  1  0  0  0  0
 22 15  1  0  0  0  0
 23 11  1  0  0  0  0
 23 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036936

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OC(=O)\C=C\C2=CC=C(O)C=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(22-10)23-11(18)6-3-8-1-4-9(17)5-2-8/h1-6,10,12-17,19-21H,7H2/b6-3+

> <INCHI_KEY>
DSNCQKUYZOSARM-ZZXKWVIFSA-N

> <FORMULA>
C15H18O8

> <MOLECULAR_WEIGHT>
326.2986

> <EXACT_MASS>
326.100167552

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
32.34065882033838

> <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-hydroxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
-0.51

> <JCHEM_LOGP>
-0.20221382166666657

> <ALOGPS_LOGS>
-1.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.19635517909541

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.397567602150882

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810938220288765

> <JCHEM_POLAR_SURFACE_AREA>
136.68

> <JCHEM_REFRACTIVITY>
77.47200000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.20e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036936
     RDKit          3D
1-O-p-Coumaroyl-beta-D-glucose
 41 42  0  0  0  0  0  0  0  0999 V2000
    0.3988   -1.2391   -1.2278 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6245   -0.4651   -0.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9917   -0.1534    0.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0039   -0.6966   -0.5707 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3872   -0.4383   -0.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3645   -1.0762   -1.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6843   -0.8426   -0.7303 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1239   -0.0042    0.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4771    0.2013    0.5211 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1410    0.6171    1.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7864    0.4072    0.7520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4615    0.0814    0.3432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8000   -0.1713    0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4583    0.9483   -0.4953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6282    0.4594   -1.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2840    1.5455   -1.8997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4370    1.0656   -2.4748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6258   -0.0176   -0.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7042    0.8649    0.0253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9250    0.0556    1.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6486    1.4118    1.5125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6214   -0.7391    1.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0635   -2.0422    0.7874 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1621    0.5392    0.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7433   -1.3715   -1.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0658   -1.7431   -1.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4533   -1.3403   -1.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9135   -0.4331    1.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4232    1.2998    1.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0505    0.9339    1.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7717   -0.8991   -0.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3880   -0.4171   -1.7483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5867    1.9008   -2.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5375    2.3715   -1.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0830    1.8184   -2.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9634   -1.0548   -0.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5434    0.4136    0.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5312   -0.3622    2.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9992    1.7438    2.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1003   -0.8742    2.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6330   -2.2979   -0.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  8 10  1  0
 10 11  2  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 11  5  1  0
 22 13  1  0
  3 24  1  0
  4 25  1  0
  6 26  1  0
  7 27  1  0
  9 28  1  0
 10 29  1  0
 11 30  1  0
 13 31  1  0
 15 32  1  0
 16 33  1  0
 16 34  1  0
 17 35  1  0
 18 36  1  0
 19 37  1  0
 20 38  1  0
 21 39  1  0
 22 40  1  0
 23 41  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       5.335   9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   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  10.780   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   6.160   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       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       4.001  13.090   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
CONECT    1    4    8                                                       
CONECT    2    5    8                                                       
CONECT    3    6    8                                                       
CONECT    4    1    9                                                       
CONECT    5    2    9                                                       
CONECT    6    3   11                                                       
CONECT    7   10   16                                                       
CONECT    8    1    2    3                                                  
CONECT    9    4    5   17                                                  
CONECT   10    7   12   22                                                  
CONECT   11    6   18   23                                                  
CONECT   12   10   13   19                                                  
CONECT   13   12   14   20                                                  
CONECT   14   13   15   21                                                  
CONECT   15   14   22   23                                                  
CONECT   16    7                                                            
CONECT   17    9                                                            
CONECT   18   11                                                            
CONECT   19   12                                                            
CONECT   20   13                                                            
CONECT   21   14                                                            
CONECT   22   10   15                                                       
CONECT   23   11   15                                                       
MASTER        0    0    0    0    0    0    0    0   23    0   48    0
END

COMPND    HMDB0036936
HETATM    1  O1  UNL     1       0.399  -1.239  -1.228  1.00  0.00           O  
HETATM    2  C1  UNL     1       0.624  -0.465  -0.304  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.992  -0.153   0.073  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.004  -0.697  -0.571  1.00  0.00           C  
HETATM    5  C4  UNL     1       4.387  -0.438  -0.257  1.00  0.00           C  
HETATM    6  C5  UNL     1       5.365  -1.076  -1.014  1.00  0.00           C  
HETATM    7  C6  UNL     1       6.684  -0.843  -0.730  1.00  0.00           C  
HETATM    8  C7  UNL     1       7.124  -0.004   0.271  1.00  0.00           C  
HETATM    9  O2  UNL     1       8.477   0.201   0.521  1.00  0.00           O  
HETATM   10  C8  UNL     1       6.141   0.617   1.008  1.00  0.00           C  
HETATM   11  C9  UNL     1       4.786   0.407   0.752  1.00  0.00           C  
HETATM   12  O3  UNL     1      -0.461   0.081   0.343  1.00  0.00           O  
HETATM   13  C10 UNL     1      -1.800  -0.171   0.037  1.00  0.00           C  
HETATM   14  O4  UNL     1      -2.458   0.948  -0.495  1.00  0.00           O  
HETATM   15  C11 UNL     1      -3.628   0.459  -1.078  1.00  0.00           C  
HETATM   16  C12 UNL     1      -4.284   1.546  -1.900  1.00  0.00           C  
HETATM   17  O5  UNL     1      -5.437   1.066  -2.475  1.00  0.00           O  
HETATM   18  C13 UNL     1      -4.626  -0.018  -0.043  1.00  0.00           C  
HETATM   19  O6  UNL     1      -5.704   0.865   0.025  1.00  0.00           O  
HETATM   20  C14 UNL     1      -3.925   0.056   1.304  1.00  0.00           C  
HETATM   21  O7  UNL     1      -3.649   1.412   1.513  1.00  0.00           O  
HETATM   22  C15 UNL     1      -2.621  -0.739   1.132  1.00  0.00           C  
HETATM   23  O8  UNL     1      -3.063  -2.042   0.787  1.00  0.00           O  
HETATM   24  H1  UNL     1       2.162   0.539   0.899  1.00  0.00           H  
HETATM   25  H2  UNL     1       2.743  -1.372  -1.376  1.00  0.00           H  
HETATM   26  H3  UNL     1       5.066  -1.743  -1.810  1.00  0.00           H  
HETATM   27  H4  UNL     1       7.453  -1.340  -1.321  1.00  0.00           H  
HETATM   28  H5  UNL     1       8.913  -0.433   1.190  1.00  0.00           H  
HETATM   29  H6  UNL     1       6.423   1.300   1.822  1.00  0.00           H  
HETATM   30  H7  UNL     1       4.050   0.934   1.377  1.00  0.00           H  
HETATM   31  H8  UNL     1      -1.772  -0.899  -0.831  1.00  0.00           H  
HETATM   32  H9  UNL     1      -3.388  -0.417  -1.748  1.00  0.00           H  
HETATM   33  H10 UNL     1      -3.587   1.901  -2.689  1.00  0.00           H  
HETATM   34  H11 UNL     1      -4.538   2.372  -1.234  1.00  0.00           H  
HETATM   35  H12 UNL     1      -6.083   1.818  -2.540  1.00  0.00           H  
HETATM   36  H13 UNL     1      -4.963  -1.055  -0.240  1.00  0.00           H  
HETATM   37  H14 UNL     1      -6.543   0.414   0.287  1.00  0.00           H  
HETATM   38  H15 UNL     1      -4.531  -0.362   2.115  1.00  0.00           H  
HETATM   39  H16 UNL     1      -3.999   1.744   2.375  1.00  0.00           H  
HETATM   40  H17 UNL     1      -2.100  -0.874   2.094  1.00  0.00           H  
HETATM   41  H18 UNL     1      -2.633  -2.298  -0.075  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   12
CONECT    3    4    4   24
CONECT    4    5   25
CONECT    5    6    6   11
CONECT    6    7   26
CONECT    7    8    8   27
CONECT    8    9   10
CONECT    9   28
CONECT   10   11   11   29
CONECT   11   30
CONECT   12   13
CONECT   13   14   22   31
CONECT   14   15
CONECT   15   16   18   32
CONECT   16   17   33   34
CONECT   17   35
CONECT   18   19   20   36
CONECT   19   37
CONECT   20   21   22   38
CONECT   21   39
CONECT   22   23   40
CONECT   23   41
END

HMDB0036936
     RDKit          3D
1-O-p-Coumaroyl-beta-D-glucose
 41 42  0  0  0  0  0  0  0  0999 V2000
    0.3988   -1.2391   -1.2278 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6245   -0.4651   -0.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9917   -0.1534    0.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0039   -0.6966   -0.5707 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3872   -0.4383   -0.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3645   -1.0762   -1.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6843   -0.8426   -0.7303 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1239   -0.0042    0.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4771    0.2013    0.5211 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1410    0.6171    1.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7864    0.4072    0.7520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4615    0.0814    0.3432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8000   -0.1713    0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4583    0.9483   -0.4953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6282    0.4594   -1.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2840    1.5455   -1.8997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4370    1.0656   -2.4748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6258   -0.0176   -0.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7042    0.8649    0.0253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9250    0.0556    1.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6486    1.4118    1.5125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6214   -0.7391    1.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0635   -2.0422    0.7874 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1621    0.5392    0.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7433   -1.3715   -1.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0658   -1.7431   -1.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4533   -1.3403   -1.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9135   -0.4331    1.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4232    1.2998    1.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0505    0.9339    1.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7717   -0.8991   -0.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3880   -0.4171   -1.7483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5867    1.9008   -2.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5375    2.3715   -1.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0830    1.8184   -2.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9634   -1.0548   -0.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5434    0.4136    0.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5312   -0.3622    2.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9992    1.7438    2.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1003   -0.8742    2.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6330   -2.2979   -0.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  8 10  1  0
 10 11  2  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 11  5  1  0
 22 13  1  0
  3 24  1  0
  4 25  1  0
  6 26  1  0
  7 27  1  0
  9 28  1  0
 10 29  1  0
 11 30  1  0
 13 31  1  0
 15 32  1  0
 16 33  1  0
 16 34  1  0
 17 35  1  0
 18 36  1  0
 19 37  1  0
 20 38  1  0
 21 39  1  0
 22 40  1  0
 23 41  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
1-O-p-Coumaroyl-b-D-glucose	Generator
1-O-p-Coumaroyl-β-D-glucose	Generator
beta-D-Glucopyranose, 1-(3-(4-hydroxyphenyl)-2-propenoate)	HMDB
3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoic acid	Generator

Chemical Formula

C₁₅H₁₈O₈

Average Molecular Weight

326.2986

Monoisotopic Molecular Weight

326.100167552

IUPAC Name

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

Traditional Name

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

CAS Registry Number

7139-64-2

SMILES

OCC1OC(OC(=O)\C=C\C2=CC=C(O)C=C2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(22-10)23-11(18)6-3-8-1-4-9(17)5-2-8/h1-6,10,12-17,19-21H,7H2/b6-3+

InChI Key

DSNCQKUYZOSARM-ZZXKWVIFSA-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 ester
Coumaric acid or derivatives
Hexose monosaccharide
Cinnamic acid ester
Styrene
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Phenol
Fatty acyl
Benzenoid
Oxane
Monosaccharide
Monocyclic benzene moiety
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Secondary alcohol
Carboxylic acid ester
Organoheterocyclic compound
Oxacycle
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Acetal
Primary alcohol
Organic oxygen compound
Alcohol
Organic oxide
Carbonyl group
Hydrocarbon derivative
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0036936)
Cytoplasm (HMDB: HMDB0036936)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036936)

Source

Exogenous

Exogenous (HMDB: HMDB0036936)

Food

Food (HMDB: HMDB0036936)

Fruit

Pome

Apple (FooDB: FOOD00105)
Pear (FooDB: FOOD00152)

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)

Fruits (FooDB: FOOD00871)

Soy

Soy bean (FooDB: FOOD00085)

Vegetable

Cabbage

Fruit vegetable

Pepper (FooDB: FOOD00040)
Green bell pepper (FooDB: FOOD00877)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Garden tomato (var.) (FooDB: FOOD00173)

Tuber

Potato (FooDB: FOOD00175)

Onion-family vegetable

Garden onion (FooDB: FOOD00006)

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Herb and spice

Herb

Chives (FooDB: FOOD00009)

Pulse

Pea

Common pea (FooDB: FOOD00141)

Not Available

Nutrient (HMDB: HMDB0036936)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	212 °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	8.2 g/L	ALOGPS
logP	-0.51	ALOGPS
logP	-0.2	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	9.4	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	136.68 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	77.47 m³·mol⁻¹	ChemAxon
Polarizability	32.34 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]+	170.896	30932474
DeepCCS	[M-H]-	168.538	30932474
DeepCCS	[M-2H]-	202.379	30932474
DeepCCS	[M+Na]+	177.606	30932474
AllCCS	[M+H]+	176.8	32859911
AllCCS	[M+H-H2O]+	173.7	32859911
AllCCS	[M+NH4]+	179.8	32859911
AllCCS	[M+Na]+	180.6	32859911
AllCCS	[M-H]-	173.1	32859911
AllCCS	[M+Na-2H]-	173.1	32859911
AllCCS	[M+HCOO]-	173.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-O-p-Coumaroyl-beta-D-glucose	OCC1OC(OC(=O)\C=C\C2=CC=C(O)C=C2)C(O)C(O)C1O	5176.1	Standard polar	33892256
1-O-p-Coumaroyl-beta-D-glucose	OCC1OC(OC(=O)\C=C\C2=CC=C(O)C=C2)C(O)C(O)C1O	3187.4	Standard non polar	33892256
1-O-p-Coumaroyl-beta-D-glucose	OCC1OC(OC(=O)\C=C\C2=CC=C(O)C=C2)C(O)C(O)C1O	3263.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1-O-p-Coumaroyl-beta-D-glucose,1TMS,isomer #1	C[Si](C)(C)OCC1OC(OC(=O)/C=C/C2=CC=C(O)C=C2)C(O)C(O)C1O	3148.7	Semi standard non polar	33892256
1-O-p-Coumaroyl-beta-D-glucose,1TMS,isomer #2	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2OC(CO)C(O)C(O)C2O)C=C1	3146.5	Semi standard non polar	33892256
1-O-p-Coumaroyl-beta-D-glucose,1TMS,isomer #3	C[Si](C)(C)OC1C(OC(=O)/C=C/C2=CC=C(O)C=C2)OC(CO)C(O)C1O	3144.6	Semi standard non polar	33892256
1-O-p-Coumaroyl-beta-D-glucose,1TMS,isomer #4	C[Si](C)(C)OC1C(O)C(CO)OC(OC(=O)/C=C/C2=CC=C(O)C=C2)C1O	3114.2	Semi standard non polar	33892256
1-O-p-Coumaroyl-beta-D-glucose,1TMS,isomer #5	C[Si](C)(C)OC1C(CO)OC(OC(=O)/C=C/C2=CC=C(O)C=C2)C(O)C1O	3123.4	Semi standard non polar	33892256
1-O-p-Coumaroyl-beta-D-glucose,2TMS,isomer #1	C[Si](C)(C)OCC1OC(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C(O)C1O	3122.1	Semi standard non polar	33892256
1-O-p-Coumaroyl-beta-D-glucose,2TMS,isomer #10	C[Si](C)(C)OC1C(CO)OC(OC(=O)/C=C/C2=CC=C(O)C=C2)C(O)C1O[Si](C)(C)C	3072.7	Semi standard non polar	33892256
1-O-p-Coumaroyl-beta-D-glucose,2TMS,isomer #2	C[Si](C)(C)OCC1OC(OC(=O)/C=C/C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C(O)C1O	3122.3	Semi standard non polar	33892256
1-O-p-Coumaroyl-beta-D-glucose,2TMS,isomer #3	C[Si](C)(C)OCC1OC(OC(=O)/C=C/C2=CC=C(O)C=C2)C(O)C(O[Si](C)(C)C)C1O	3101.0	Semi standard non polar	33892256
1-O-p-Coumaroyl-beta-D-glucose,2TMS,isomer #4	C[Si](C)(C)OCC1OC(OC(=O)/C=C/C2=CC=C(O)C=C2)C(O)C(O)C1O[Si](C)(C)C	3119.3	Semi standard non polar	33892256
1-O-p-Coumaroyl-beta-D-glucose,2TMS,isomer #5	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C=C1	3096.2	Semi standard non polar	33892256
1-O-p-Coumaroyl-beta-D-glucose,2TMS,isomer #6	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C=C1	3095.8	Semi standard non polar	33892256
1-O-p-Coumaroyl-beta-D-glucose,2TMS,isomer #7	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C=C1	3102.7	Semi standard non polar	33892256
1-O-p-Coumaroyl-beta-D-glucose,2TMS,isomer #8	C[Si](C)(C)OC1C(CO)OC(OC(=O)/C=C/C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C1O	3089.5	Semi standard non polar	33892256
1-O-p-Coumaroyl-beta-D-glucose,2TMS,isomer #9	C[Si](C)(C)OC1C(OC(=O)/C=C/C2=CC=C(O)C=C2)OC(CO)C(O)C1O[Si](C)(C)C	3093.0	Semi standard non polar	33892256
1-O-p-Coumaroyl-beta-D-glucose,3TMS,isomer #1	C[Si](C)(C)OCC1OC(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)C(O)C1O	3048.2	Semi standard non polar	33892256
1-O-p-Coumaroyl-beta-D-glucose,3TMS,isomer #10	C[Si](C)(C)OC1C(CO)OC(OC(=O)/C=C/C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3067.3	Semi standard non polar	33892256
1-O-p-Coumaroyl-beta-D-glucose,3TMS,isomer #2	C[Si](C)(C)OCC1OC(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C(O[Si](C)(C)C)C1O	3060.8	Semi standard non polar	33892256
1-O-p-Coumaroyl-beta-D-glucose,3TMS,isomer #3	C[Si](C)(C)OCC1OC(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C(O)C1O[Si](C)(C)C	3049.3	Semi standard non polar	33892256
1-O-p-Coumaroyl-beta-D-glucose,3TMS,isomer #4	C[Si](C)(C)OCC1OC(OC(=O)/C=C/C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3076.7	Semi standard non polar	33892256
1-O-p-Coumaroyl-beta-D-glucose,3TMS,isomer #5	C[Si](C)(C)OCC1OC(OC(=O)/C=C/C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3099.6	Semi standard non polar	33892256
1-O-p-Coumaroyl-beta-D-glucose,3TMS,isomer #6	C[Si](C)(C)OCC1OC(OC(=O)/C=C/C2=CC=C(O)C=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3081.2	Semi standard non polar	33892256
1-O-p-Coumaroyl-beta-D-glucose,3TMS,isomer #7	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1	3027.2	Semi standard non polar	33892256
1-O-p-Coumaroyl-beta-D-glucose,3TMS,isomer #8	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1	3044.2	Semi standard non polar	33892256
1-O-p-Coumaroyl-beta-D-glucose,3TMS,isomer #9	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	3043.1	Semi standard non polar	33892256
1-O-p-Coumaroyl-beta-D-glucose,4TMS,isomer #1	C[Si](C)(C)OCC1OC(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3037.9	Semi standard non polar	33892256
1-O-p-Coumaroyl-beta-D-glucose,4TMS,isomer #2	C[Si](C)(C)OCC1OC(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3055.6	Semi standard non polar	33892256
1-O-p-Coumaroyl-beta-D-glucose,4TMS,isomer #3	C[Si](C)(C)OCC1OC(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3056.2	Semi standard non polar	33892256
1-O-p-Coumaroyl-beta-D-glucose,4TMS,isomer #4	C[Si](C)(C)OCC1OC(OC(=O)/C=C/C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3075.4	Semi standard non polar	33892256
1-O-p-Coumaroyl-beta-D-glucose,4TMS,isomer #5	C[Si](C)(C)OC1=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=C1	3013.0	Semi standard non polar	33892256
1-O-p-Coumaroyl-beta-D-glucose,5TMS,isomer #1	C[Si](C)(C)OCC1OC(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3059.0	Semi standard non polar	33892256
1-O-p-Coumaroyl-beta-D-glucose,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)/C=C/C2=CC=C(O)C=C2)C(O)C(O)C1O	3396.7	Semi standard non polar	33892256
1-O-p-Coumaroyl-beta-D-glucose,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2OC(CO)C(O)C(O)C2O)C=C1	3427.1	Semi standard non polar	33892256
1-O-p-Coumaroyl-beta-D-glucose,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(OC(=O)/C=C/C2=CC=C(O)C=C2)OC(CO)C(O)C1O	3407.8	Semi standard non polar	33892256
1-O-p-Coumaroyl-beta-D-glucose,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OC(=O)/C=C/C2=CC=C(O)C=C2)C1O	3373.3	Semi standard non polar	33892256
1-O-p-Coumaroyl-beta-D-glucose,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC(=O)/C=C/C2=CC=C(O)C=C2)C(O)C1O	3390.6	Semi standard non polar	33892256
1-O-p-Coumaroyl-beta-D-glucose,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C(O)C(O)C1O	3618.3	Semi standard non polar	33892256
1-O-p-Coumaroyl-beta-D-glucose,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC(=O)/C=C/C2=CC=C(O)C=C2)C(O)C1O[Si](C)(C)C(C)(C)C	3560.4	Semi standard non polar	33892256
1-O-p-Coumaroyl-beta-D-glucose,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)/C=C/C2=CC=C(O)C=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3575.5	Semi standard non polar	33892256
1-O-p-Coumaroyl-beta-D-glucose,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)/C=C/C2=CC=C(O)C=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3558.9	Semi standard non polar	33892256
1-O-p-Coumaroyl-beta-D-glucose,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)/C=C/C2=CC=C(O)C=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3567.5	Semi standard non polar	33892256
1-O-p-Coumaroyl-beta-D-glucose,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C1	3626.9	Semi standard non polar	33892256
1-O-p-Coumaroyl-beta-D-glucose,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1	3618.2	Semi standard non polar	33892256
1-O-p-Coumaroyl-beta-D-glucose,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1	3635.6	Semi standard non polar	33892256
1-O-p-Coumaroyl-beta-D-glucose,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC(=O)/C=C/C2=CC=C(O)C=C2)C(O[Si](C)(C)C(C)(C)C)C1O	3576.8	Semi standard non polar	33892256
1-O-p-Coumaroyl-beta-D-glucose,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1C(OC(=O)/C=C/C2=CC=C(O)C=C2)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	3576.0	Semi standard non polar	33892256
1-O-p-Coumaroyl-beta-D-glucose,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3798.5	Semi standard non polar	33892256
1-O-p-Coumaroyl-beta-D-glucose,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC(=O)/C=C/C2=CC=C(O)C=C2)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3714.8	Semi standard non polar	33892256
1-O-p-Coumaroyl-beta-D-glucose,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3789.0	Semi standard non polar	33892256
1-O-p-Coumaroyl-beta-D-glucose,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3799.4	Semi standard non polar	33892256
1-O-p-Coumaroyl-beta-D-glucose,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)/C=C/C2=CC=C(O)C=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3714.3	Semi standard non polar	33892256
1-O-p-Coumaroyl-beta-D-glucose,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)/C=C/C2=CC=C(O)C=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3727.6	Semi standard non polar	33892256
1-O-p-Coumaroyl-beta-D-glucose,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)/C=C/C2=CC=C(O)C=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3726.6	Semi standard non polar	33892256
1-O-p-Coumaroyl-beta-D-glucose,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=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=C1	3792.4	Semi standard non polar	33892256
1-O-p-Coumaroyl-beta-D-glucose,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=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=C1	3801.9	Semi standard non polar	33892256
1-O-p-Coumaroyl-beta-D-glucose,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=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=C1	3802.4	Semi standard non polar	33892256
1-O-p-Coumaroyl-beta-D-glucose,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3975.9	Semi standard non polar	33892256
1-O-p-Coumaroyl-beta-D-glucose,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4010.6	Semi standard non polar	33892256
1-O-p-Coumaroyl-beta-D-glucose,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3983.0	Semi standard non polar	33892256
1-O-p-Coumaroyl-beta-D-glucose,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)/C=C/C2=CC=C(O)C=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3904.8	Semi standard non polar	33892256
1-O-p-Coumaroyl-beta-D-glucose,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=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=C1	3974.4	Semi standard non polar	33892256
1-O-p-Coumaroyl-beta-D-glucose,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4166.8	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-p-Coumaroyl-beta-D-glucose GC-MS (Non-derivatized) - 70eV, Positive	splash10-0pb9-8932000000-0fca25b1c9c9c7586bd0	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-O-p-Coumaroyl-beta-D-glucose GC-MS (5 TMS) - 70eV, Positive	splash10-00di-1211119000-055567958c35d1cdbd8e	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-O-p-Coumaroyl-beta-D-glucose GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-O-p-Coumaroyl-beta-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-p-Coumaroyl-beta-D-glucose 10V, Positive-QTOF	splash10-00kb-0902000000-c1d1ff3949ff38aaed4b	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-O-p-Coumaroyl-beta-D-glucose 20V, Positive-QTOF	splash10-00kb-0900000000-e4a0c0fc809a93114259	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-O-p-Coumaroyl-beta-D-glucose 40V, Positive-QTOF	splash10-014j-4900000000-39d845d085a081120f28	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-O-p-Coumaroyl-beta-D-glucose 10V, Negative-QTOF	splash10-0002-0902000000-d505fe911b8d3da07208	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-O-p-Coumaroyl-beta-D-glucose 20V, Negative-QTOF	splash10-03di-1900000000-38fee86878d2ae9e415e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-O-p-Coumaroyl-beta-D-glucose 40V, Negative-QTOF	splash10-01ow-7900000000-1b0cc7d2e39c0949e024	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-O-p-Coumaroyl-beta-D-glucose 10V, Positive-QTOF	splash10-004j-0709000000-b6dd3d1e1cf0e125a9b0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-O-p-Coumaroyl-beta-D-glucose 20V, Positive-QTOF	splash10-014j-1920000000-973b71e0a2cbeb739508	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-O-p-Coumaroyl-beta-D-glucose 40V, Positive-QTOF	splash10-014i-6910000000-9a1374eebe7fe5e24442	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-O-p-Coumaroyl-beta-D-glucose 10V, Negative-QTOF	splash10-02di-0914000000-08c8d8b64e346a337ae1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-O-p-Coumaroyl-beta-D-glucose 20V, Negative-QTOF	splash10-016r-2932000000-e7b92e9c5f2eef7360b4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-O-p-Coumaroyl-beta-D-glucose 40V, Negative-QTOF	splash10-014i-1900000000-a21db63552df1434ee4b	2021-09-22	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

465

FooDB ID

FDB015905

KNApSAcK ID

Not Available

Chemspider ID

13512628

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14158116

PDB ID

Not Available

ChEBI ID

168167

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-p-Coumaroyl-beta-D-glucose (HMDB0036936)

MOL for HMDB0036936 (1-O-p-Coumaroyl-beta-D-glucose)

3D MOL for HMDB0036936 (1-O-p-Coumaroyl-beta-D-glucose)

3D SDF for HMDB0036936 (1-O-p-Coumaroyl-beta-D-glucose)

3D-SDF for HMDB0036936 (1-O-p-Coumaroyl-beta-D-glucose)

PDB for HMDB0036936 (1-O-p-Coumaroyl-beta-D-glucose)

3D PDB for HMDB0036936 (1-O-p-Coumaroyl-beta-D-glucose)

SMILES for HMDB0036936 (1-O-p-Coumaroyl-beta-D-glucose)

INCHI for HMDB0036936 (1-O-p-Coumaroyl-beta-D-glucose)

Structure for HMDB0036936 (1-O-p-Coumaroyl-beta-D-glucose)

3D Structure for HMDB0036936 (1-O-p-Coumaroyl-beta-D-glucose)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra