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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:59:25 UTC

Update Date

2022-03-07 02:56:14 UTC

HMDB ID

HMDB0039509

Secondary Accession Numbers

HMDB39509

Metabolite Identification

Common Name

trans-p-Coumaric acid 4-glucoside

Description

trans-p-Coumaric acid 4-glucoside belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. trans-p-Coumaric acid 4-glucoside has been detected, but not quantified in, loquats (Eriobotrya japonica). This could make trans-p-coumaric acid 4-glucoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on trans-p-Coumaric acid 4-glucoside.

Structure

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

HMDB0039509
     RDKit          3D
trans-p-Coumaric acid 4-glucoside
 41 42  0  0  0  0  0  0  0  0999 V2000
    7.6981    2.1343   -0.7223 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1210    1.0350   -0.5716 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8838   -0.1172   -0.5558 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6792    0.9109   -0.4113 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0609   -0.2295   -0.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372   -0.4289   -0.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0976   -1.6846    0.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7673   -1.9284    0.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8664   -0.8477    0.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4560   -1.1536    0.3972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4925   -0.2295    0.4288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3356   -0.5051   -0.6642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1700    0.6277   -0.7957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8557    0.5080   -2.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7048    1.6011   -2.3439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2172    0.5983    0.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3262    1.8144    0.9624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8246   -0.4462    1.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1808   -1.7383    0.9310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3647   -0.4108    1.6670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0058   -1.5790    2.2978 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3769    0.4116    0.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7545    0.6222   -0.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7312   -0.1564   -0.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0716    1.8176   -0.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7100   -1.1204   -0.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7869   -2.5273    0.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3427   -2.9164    0.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1810    0.8216    0.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5552    1.5267   -0.7528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0603    0.5895   -2.9192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3724   -0.4575   -2.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0226    1.8793   -1.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2029    0.2876   -0.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4636    2.3147    0.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3900   -0.2120    2.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1470   -1.8661    0.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1386    0.4718    2.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9137   -2.3219    1.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7161    1.2551    0.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0799    1.6493   -0.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
  9 22  1  0
 22 23  2  0
 23  6  1  0
 20 11  1  0
  3 24  1  0
  4 25  1  0
  5 26  1  0
  7 27  1  0
  8 28  1  0
 11 29  1  0
 13 30  1  0
 14 31  1  0
 14 32  1  0
 15 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 02241207532D          

 23 24  0  0  0  0            999 V2000
   -1.4278   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4278   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1428   -1.4436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1428   -2.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8577   -2.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8577   -3.5060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142   -1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142   -2.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4278   -2.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4278   -3.5060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7142    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7142    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292    1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292    2.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1441    2.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577    2.2686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1441    3.5060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007   -2.6810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039509

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OC2=CC=C(\C=C\C(O)=O)C=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(23-10)22-9-4-1-8(2-5-9)3-6-11(17)18/h1-6,10,12-16,19-21H,7H2,(H,17,18)/b6-3+

> <INCHI_KEY>
LJFYQZQUAULRDF-ZZXKWVIFSA-N

> <FORMULA>
C15H18O8

> <MOLECULAR_WEIGHT>
326.2986

> <EXACT_MASS>
326.100167552

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
31.84897015405096

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-3-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoic acid

> <ALOGPS_LOGP>
-0.35

> <JCHEM_LOGP>
-0.43554715499999985

> <ALOGPS_LOGS>
-1.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.200141773335279

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.723397123158301

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092343686506

> <JCHEM_POLAR_SURFACE_AREA>
136.68

> <JCHEM_REFRACTIVITY>
77.1852

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.08e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-3-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039509
     RDKit          3D
trans-p-Coumaric acid 4-glucoside
 41 42  0  0  0  0  0  0  0  0999 V2000
    7.6981    2.1343   -0.7223 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1210    1.0350   -0.5716 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8838   -0.1172   -0.5558 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6792    0.9109   -0.4113 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0609   -0.2295   -0.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372   -0.4289   -0.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0976   -1.6846    0.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7673   -1.9284    0.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8664   -0.8477    0.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4560   -1.1536    0.3972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4925   -0.2295    0.4288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3356   -0.5051   -0.6642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1700    0.6277   -0.7957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8557    0.5080   -2.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7048    1.6011   -2.3439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2172    0.5983    0.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3262    1.8144    0.9624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8246   -0.4462    1.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1808   -1.7383    0.9310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3647   -0.4108    1.6670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0058   -1.5790    2.2978 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3769    0.4116    0.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7545    0.6222   -0.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7312   -0.1564   -0.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0716    1.8176   -0.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7100   -1.1204   -0.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7869   -2.5273    0.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3427   -2.9164    0.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1810    0.8216    0.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5552    1.5267   -0.7528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0603    0.5895   -2.9192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3724   -0.4575   -2.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0226    1.8793   -1.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2029    0.2876   -0.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4636    2.3147    0.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3900   -0.2120    2.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1470   -1.8661    0.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1386    0.4718    2.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9137   -2.3219    1.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7161    1.2551    0.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0799    1.6493   -0.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
  9 22  1  0
 22 23  2  0
 23  6  1  0
 20 11  1  0
  3 24  1  0
  4 25  1  0
  5 26  1  0
  7 27  1  0
  8 28  1  0
 11 29  1  0
 13 30  1  0
 14 31  1  0
 14 32  1  0
 15 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                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0      -2.665  -0.385   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -2.665  -1.925   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -4.000  -2.695   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -4.000  -4.235   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.334  -5.005   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -5.334  -6.545   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       0.001  -1.925   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.333  -2.695   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.333  -4.235   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.665  -5.005   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -2.665  -6.545   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.333   0.385   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.001  -0.385   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.333   0.385   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.333   1.925   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.001   2.695   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.333   1.925   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.668   2.695   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.668   4.235   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.002   5.005   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       5.334   4.235   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       4.002   6.545   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       0.001  -5.005   0.000  0.00  0.00           O+0
CONECT    1    2   14                                                       
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6                                                       
CONECT    6    5                                                            
CONECT    7    8                                                            
CONECT    8    2    7    9                                                  
CONECT    9    8   10   23                                                  
CONECT   10    4    9   11                                                  
CONECT   11   10                                                            
CONECT   12   13   17                                                       
CONECT   13   12   14                                                       
CONECT   14    1   13   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   12   16   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23    9                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   48    0
END

COMPND    HMDB0039509
HETATM    1  O1  UNL     1       7.698   2.134  -0.722  1.00  0.00           O  
HETATM    2  C1  UNL     1       7.121   1.035  -0.572  1.00  0.00           C  
HETATM    3  O2  UNL     1       7.884  -0.117  -0.556  1.00  0.00           O  
HETATM    4  C2  UNL     1       5.679   0.911  -0.411  1.00  0.00           C  
HETATM    5  C3  UNL     1       5.061  -0.230  -0.253  1.00  0.00           C  
HETATM    6  C4  UNL     1       3.637  -0.429  -0.088  1.00  0.00           C  
HETATM    7  C5  UNL     1       3.098  -1.685   0.071  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.767  -1.928   0.230  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.866  -0.848   0.234  1.00  0.00           C  
HETATM   10  O3  UNL     1      -0.456  -1.154   0.397  1.00  0.00           O  
HETATM   11  C8  UNL     1      -1.493  -0.230   0.429  1.00  0.00           C  
HETATM   12  O4  UNL     1      -2.336  -0.505  -0.664  1.00  0.00           O  
HETATM   13  C9  UNL     1      -3.170   0.628  -0.796  1.00  0.00           C  
HETATM   14  C10 UNL     1      -3.856   0.508  -2.140  1.00  0.00           C  
HETATM   15  O5  UNL     1      -4.705   1.601  -2.344  1.00  0.00           O  
HETATM   16  C11 UNL     1      -4.217   0.598   0.319  1.00  0.00           C  
HETATM   17  O6  UNL     1      -4.326   1.814   0.962  1.00  0.00           O  
HETATM   18  C12 UNL     1      -3.825  -0.446   1.341  1.00  0.00           C  
HETATM   19  O7  UNL     1      -4.181  -1.738   0.931  1.00  0.00           O  
HETATM   20  C13 UNL     1      -2.365  -0.411   1.667  1.00  0.00           C  
HETATM   21  O8  UNL     1      -2.006  -1.579   2.298  1.00  0.00           O  
HETATM   22  C14 UNL     1       1.377   0.412   0.077  1.00  0.00           C  
HETATM   23  C15 UNL     1       2.754   0.622  -0.083  1.00  0.00           C  
HETATM   24  H1  UNL     1       8.731  -0.156  -0.007  1.00  0.00           H  
HETATM   25  H2  UNL     1       5.072   1.818  -0.423  1.00  0.00           H  
HETATM   26  H3  UNL     1       5.710  -1.120  -0.247  1.00  0.00           H  
HETATM   27  H4  UNL     1       3.787  -2.527   0.069  1.00  0.00           H  
HETATM   28  H5  UNL     1       1.343  -2.916   0.356  1.00  0.00           H  
HETATM   29  H6  UNL     1      -1.181   0.822   0.310  1.00  0.00           H  
HETATM   30  H7  UNL     1      -2.555   1.527  -0.753  1.00  0.00           H  
HETATM   31  H8  UNL     1      -3.060   0.589  -2.919  1.00  0.00           H  
HETATM   32  H9  UNL     1      -4.372  -0.458  -2.242  1.00  0.00           H  
HETATM   33  H10 UNL     1      -5.023   1.879  -1.456  1.00  0.00           H  
HETATM   34  H11 UNL     1      -5.203   0.288  -0.102  1.00  0.00           H  
HETATM   35  H12 UNL     1      -3.464   2.315   0.930  1.00  0.00           H  
HETATM   36  H13 UNL     1      -4.390  -0.212   2.265  1.00  0.00           H  
HETATM   37  H14 UNL     1      -5.147  -1.866   0.925  1.00  0.00           H  
HETATM   38  H15 UNL     1      -2.139   0.472   2.322  1.00  0.00           H  
HETATM   39  H16 UNL     1      -1.914  -2.322   1.651  1.00  0.00           H  
HETATM   40  H17 UNL     1       0.716   1.255   0.077  1.00  0.00           H  
HETATM   41  H18 UNL     1       3.080   1.649  -0.202  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   24
CONECT    4    5    5   25
CONECT    5    6   26
CONECT    6    7    7   23
CONECT    7    8   27
CONECT    8    9    9   28
CONECT    9   10   22
CONECT   10   11
CONECT   11   12   20   29
CONECT   12   13
CONECT   13   14   16   30
CONECT   14   15   31   32
CONECT   15   33
CONECT   16   17   18   34
CONECT   17   35
CONECT   18   19   20   36
CONECT   19   37
CONECT   20   21   38
CONECT   21   39
CONECT   22   23   23   40
CONECT   23   41
END

HMDB0039509
     RDKit          3D
trans-p-Coumaric acid 4-glucoside
 41 42  0  0  0  0  0  0  0  0999 V2000
    7.6981    2.1343   -0.7223 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1210    1.0350   -0.5716 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8838   -0.1172   -0.5558 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6792    0.9109   -0.4113 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0609   -0.2295   -0.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372   -0.4289   -0.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0976   -1.6846    0.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7673   -1.9284    0.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8664   -0.8477    0.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4560   -1.1536    0.3972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4925   -0.2295    0.4288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3356   -0.5051   -0.6642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1700    0.6277   -0.7957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8557    0.5080   -2.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7048    1.6011   -2.3439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2172    0.5983    0.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3262    1.8144    0.9624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8246   -0.4462    1.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1808   -1.7383    0.9310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3647   -0.4108    1.6670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0058   -1.5790    2.2978 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3769    0.4116    0.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7545    0.6222   -0.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7312   -0.1564   -0.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0716    1.8176   -0.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7100   -1.1204   -0.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7869   -2.5273    0.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3427   -2.9164    0.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1810    0.8216    0.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5552    1.5267   -0.7528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0603    0.5895   -2.9192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3724   -0.4575   -2.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0226    1.8793   -1.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2029    0.2876   -0.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4636    2.3147    0.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3900   -0.2120    2.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1470   -1.8661    0.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1386    0.4718    2.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9137   -2.3219    1.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7161    1.2551    0.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0799    1.6493   -0.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
  9 22  1  0
 22 23  2  0
 23  6  1  0
 20 11  1  0
  3 24  1  0
  4 25  1  0
  5 26  1  0
  7 27  1  0
  8 28  1  0
 11 29  1  0
 13 30  1  0
 14 31  1  0
 14 32  1  0
 15 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
trans-p-Coumarate 4-glucoside	Generator
3-(4-(beta-D-Glucopyranosyloxy)phenyl)-2-propenoic acid	HMDB
3-[4-(beta-D-Glucopyranosyloxy)phenyl]acrylic acid	HMDB
3-[4-(beta-D-Glucopyranosyloxy)phenyl]prop-2-enoic acid	HMDB
4-O-beta-D-Glucosyl-4-coumaric acid	HMDB
4-O-beta-D-Glucosyl-4-hydroxycinnamate	HMDB
4-O-[4-(2-Carboxyvinyl)phenyl]-beta-D-glucopyranose	HMDB
(2E)-3-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoate	Generator
cis-p-Coumarate 4-glucoside	Generator

Chemical Formula

C₁₅H₁₈O₈

Average Molecular Weight

326.2986

Monoisotopic Molecular Weight

326.100167552

IUPAC Name

(2E)-3-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoic acid

Traditional Name

(2E)-3-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoic acid

CAS Registry Number

14364-05-7

SMILES

OCC1OC(OC2=CC=C(\C=C\C(O)=O)C=C2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(23-10)22-9-4-1-8(2-5-9)3-6-11(17)18/h1-6,10,12-16,19-21H,7H2,(H,17,18)/b6-3+

InChI Key

LJFYQZQUAULRDF-ZZXKWVIFSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
Cinnamic acid
Cinnamic acid or derivatives
Hexose monosaccharide
O-glycosyl compound
Phenoxy compound
Phenol ether
Styrene
Monocyclic benzene moiety
Monosaccharide
Oxane
Benzenoid
Secondary alcohol
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Oxacycle
Carboxylic acid
Carboxylic acid derivative
Acetal
Polyol
Alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Primary alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0039509)
Cytoplasm (HMDB: HMDB0039509)

Rubus (Blackberry, Raspberry) (FooDB: FOOD00160)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Gooseberry (FooDB: FOOD00157)
Strawberry (FooDB: FOOD00083)
Red raspberry (FooDB: FOOD00162)
Cloudberry (FooDB: FOOD00161)
Highbush blueberry (FooDB: FOOD00191)
Jostaberry (FooDB: FOOD00257)

Herb and spice

Oilseed crop

Flaxseed (FooDB: FOOD00101)

Vegetable

Brassica

Brassicas (FooDB: FOOD00857)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	5.08 g/L	ALOGPS
logP	-0.35	ALOGPS
logP	-0.44	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	3.72	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	136.68 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	77.19 m³·mol⁻¹	ChemAxon
Polarizability	31.85 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	177.974	31661259
DarkChem	[M-H]-	177.461	31661259
DeepCCS	[M+H]+	172.765	30932474
DeepCCS	[M-H]-	170.407	30932474
DeepCCS	[M-2H]-	204.239	30932474
DeepCCS	[M+Na]+	179.467	30932474
AllCCS	[M+H]+	175.8	32859911
AllCCS	[M+H-H2O]+	172.7	32859911
AllCCS	[M+NH4]+	178.6	32859911
AllCCS	[M+Na]+	179.4	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
trans-p-Coumaric acid 4-glucoside	OCC1OC(OC2=CC=C(\C=C\C(O)=O)C=C2)C(O)C(O)C1O	5512.9	Standard polar	33892256
trans-p-Coumaric acid 4-glucoside	OCC1OC(OC2=CC=C(\C=C\C(O)=O)C=C2)C(O)C(O)C1O	3179.6	Standard non polar	33892256
trans-p-Coumaric acid 4-glucoside	OCC1OC(OC2=CC=C(\C=C\C(O)=O)C=C2)C(O)C(O)C1O	3083.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
trans-p-Coumaric acid 4-glucoside,1TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)O)C=C2)C(O)C(O)C1O	3151.1	Semi standard non polar	33892256
trans-p-Coumaric acid 4-glucoside,1TMS,isomer #2	C[Si](C)(C)OC(=O)/C=C/C1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1	3161.5	Semi standard non polar	33892256
trans-p-Coumaric acid 4-glucoside,1TMS,isomer #3	C[Si](C)(C)OC1C(OC2=CC=C(/C=C/C(=O)O)C=C2)OC(CO)C(O)C1O	3125.0	Semi standard non polar	33892256
trans-p-Coumaric acid 4-glucoside,1TMS,isomer #4	C[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC=C(/C=C/C(=O)O)C=C2)C1O	3108.6	Semi standard non polar	33892256
trans-p-Coumaric acid 4-glucoside,1TMS,isomer #5	C[Si](C)(C)OC1C(CO)OC(OC2=CC=C(/C=C/C(=O)O)C=C2)C(O)C1O	3126.9	Semi standard non polar	33892256
trans-p-Coumaric acid 4-glucoside,2TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)O[Si](C)(C)C)C=C2)C(O)C(O)C1O	3140.0	Semi standard non polar	33892256
trans-p-Coumaric acid 4-glucoside,2TMS,isomer #10	C[Si](C)(C)OC1C(CO)OC(OC2=CC=C(/C=C/C(=O)O)C=C2)C(O)C1O[Si](C)(C)C	3097.7	Semi standard non polar	33892256
trans-p-Coumaric acid 4-glucoside,2TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)O)C=C2)C(O[Si](C)(C)C)C(O)C1O	3141.3	Semi standard non polar	33892256
trans-p-Coumaric acid 4-glucoside,2TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)O)C=C2)C(O)C(O[Si](C)(C)C)C1O	3130.6	Semi standard non polar	33892256
trans-p-Coumaric acid 4-glucoside,2TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)O)C=C2)C(O)C(O)C1O[Si](C)(C)C	3147.6	Semi standard non polar	33892256
trans-p-Coumaric acid 4-glucoside,2TMS,isomer #5	C[Si](C)(C)OC(=O)/C=C/C1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C=C1	3113.6	Semi standard non polar	33892256
trans-p-Coumaric acid 4-glucoside,2TMS,isomer #6	C[Si](C)(C)OC(=O)/C=C/C1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C=C1	3110.7	Semi standard non polar	33892256
trans-p-Coumaric acid 4-glucoside,2TMS,isomer #7	C[Si](C)(C)OC(=O)/C=C/C1=CC=C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C=C1	3108.0	Semi standard non polar	33892256
trans-p-Coumaric acid 4-glucoside,2TMS,isomer #8	C[Si](C)(C)OC1C(CO)OC(OC2=CC=C(/C=C/C(=O)O)C=C2)C(O[Si](C)(C)C)C1O	3102.5	Semi standard non polar	33892256
trans-p-Coumaric acid 4-glucoside,2TMS,isomer #9	C[Si](C)(C)OC1C(OC2=CC=C(/C=C/C(=O)O)C=C2)OC(CO)C(O)C1O[Si](C)(C)C	3112.3	Semi standard non polar	33892256
trans-p-Coumaric acid 4-glucoside,3TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)O[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)C(O)C1O	3050.5	Semi standard non polar	33892256
trans-p-Coumaric acid 4-glucoside,3TMS,isomer #10	C[Si](C)(C)OC1C(CO)OC(OC2=CC=C(/C=C/C(=O)O)C=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3100.4	Semi standard non polar	33892256
trans-p-Coumaric acid 4-glucoside,3TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)O[Si](C)(C)C)C=C2)C(O)C(O[Si](C)(C)C)C1O	3063.9	Semi standard non polar	33892256
trans-p-Coumaric acid 4-glucoside,3TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)O[Si](C)(C)C)C=C2)C(O)C(O)C1O[Si](C)(C)C	3056.7	Semi standard non polar	33892256
trans-p-Coumaric acid 4-glucoside,3TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)O)C=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3117.0	Semi standard non polar	33892256
trans-p-Coumaric acid 4-glucoside,3TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)O)C=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3134.3	Semi standard non polar	33892256
trans-p-Coumaric acid 4-glucoside,3TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)O)C=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3127.8	Semi standard non polar	33892256
trans-p-Coumaric acid 4-glucoside,3TMS,isomer #7	C[Si](C)(C)OC(=O)/C=C/C1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1	3036.5	Semi standard non polar	33892256
trans-p-Coumaric acid 4-glucoside,3TMS,isomer #8	C[Si](C)(C)OC(=O)/C=C/C1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1	3043.8	Semi standard non polar	33892256
trans-p-Coumaric acid 4-glucoside,3TMS,isomer #9	C[Si](C)(C)OC(=O)/C=C/C1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	3048.5	Semi standard non polar	33892256
trans-p-Coumaric acid 4-glucoside,4TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)O[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3040.9	Semi standard non polar	33892256
trans-p-Coumaric acid 4-glucoside,4TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)O[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3063.2	Semi standard non polar	33892256
trans-p-Coumaric acid 4-glucoside,4TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)O[Si](C)(C)C)C=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3051.7	Semi standard non polar	33892256
trans-p-Coumaric acid 4-glucoside,4TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)O)C=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3122.1	Semi standard non polar	33892256
trans-p-Coumaric acid 4-glucoside,4TMS,isomer #5	C[Si](C)(C)OC(=O)/C=C/C1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	3005.4	Semi standard non polar	33892256
trans-p-Coumaric acid 4-glucoside,5TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)O[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3056.5	Semi standard non polar	33892256
trans-p-Coumaric acid 4-glucoside,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)O)C=C2)C(O)C(O)C1O	3421.6	Semi standard non polar	33892256
trans-p-Coumaric acid 4-glucoside,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)/C=C/C1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1	3435.2	Semi standard non polar	33892256
trans-p-Coumaric acid 4-glucoside,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(OC2=CC=C(/C=C/C(=O)O)C=C2)OC(CO)C(O)C1O	3415.5	Semi standard non polar	33892256
trans-p-Coumaric acid 4-glucoside,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC=C(/C=C/C(=O)O)C=C2)C1O	3405.0	Semi standard non polar	33892256
trans-p-Coumaric acid 4-glucoside,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=C(/C=C/C(=O)O)C=C2)C(O)C1O	3412.7	Semi standard non polar	33892256
trans-p-Coumaric acid 4-glucoside,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)O[Si](C)(C)C(C)(C)C)C=C2)C(O)C(O)C1O	3633.6	Semi standard non polar	33892256
trans-p-Coumaric acid 4-glucoside,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=C(/C=C/C(=O)O)C=C2)C(O)C1O[Si](C)(C)C(C)(C)C	3621.3	Semi standard non polar	33892256
trans-p-Coumaric acid 4-glucoside,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)O)C=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3636.5	Semi standard non polar	33892256
trans-p-Coumaric acid 4-glucoside,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)O)C=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3647.9	Semi standard non polar	33892256
trans-p-Coumaric acid 4-glucoside,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)O)C=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3638.3	Semi standard non polar	33892256
trans-p-Coumaric acid 4-glucoside,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)/C=C/C1=CC=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C1	3640.6	Semi standard non polar	33892256
trans-p-Coumaric acid 4-glucoside,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)/C=C/C1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1	3636.6	Semi standard non polar	33892256
trans-p-Coumaric acid 4-glucoside,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)/C=C/C1=CC=C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1	3641.3	Semi standard non polar	33892256
trans-p-Coumaric acid 4-glucoside,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=C(/C=C/C(=O)O)C=C2)C(O[Si](C)(C)C(C)(C)C)C1O	3625.6	Semi standard non polar	33892256
trans-p-Coumaric acid 4-glucoside,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1C(OC2=CC=C(/C=C/C(=O)O)C=C2)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	3630.5	Semi standard non polar	33892256
trans-p-Coumaric acid 4-glucoside,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)O[Si](C)(C)C(C)(C)C)C=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3794.3	Semi standard non polar	33892256
trans-p-Coumaric acid 4-glucoside,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=C(/C=C/C(=O)O)C=C2)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3797.7	Semi standard non polar	33892256
trans-p-Coumaric acid 4-glucoside,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)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
trans-p-Coumaric acid 4-glucoside,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)O[Si](C)(C)C(C)(C)C)C=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3799.7	Semi standard non polar	33892256
trans-p-Coumaric acid 4-glucoside,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)O)C=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3813.6	Semi standard non polar	33892256
trans-p-Coumaric acid 4-glucoside,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)O)C=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3821.6	Semi standard non polar	33892256
trans-p-Coumaric acid 4-glucoside,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)O)C=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3811.9	Semi standard non polar	33892256
trans-p-Coumaric acid 4-glucoside,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)/C=C/C1=CC=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1	3783.9	Semi standard non polar	33892256
trans-p-Coumaric acid 4-glucoside,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)/C=C/C1=CC=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1	3799.8	Semi standard non polar	33892256
trans-p-Coumaric acid 4-glucoside,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)/C=C/C1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1	3795.9	Semi standard non polar	33892256
trans-p-Coumaric acid 4-glucoside,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)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	3978.2	Semi standard non polar	33892256
trans-p-Coumaric acid 4-glucoside,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)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	4016.2	Semi standard non polar	33892256
trans-p-Coumaric acid 4-glucoside,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)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	3984.1	Semi standard non polar	33892256
trans-p-Coumaric acid 4-glucoside,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)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	4002.8	Semi standard non polar	33892256
trans-p-Coumaric acid 4-glucoside,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)/C=C/C1=CC=C(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	3959.1	Semi standard non polar	33892256
trans-p-Coumaric acid 4-glucoside,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(/C=C/C(=O)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	4170.5	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 - trans-p-Coumaric acid 4-glucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-0zfr-5943000000-c492ad4cea7748c10d1d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - trans-p-Coumaric acid 4-glucoside GC-MS (5 TMS) - 70eV, Positive	splash10-00di-1020229000-cd5e122c29a7c414bbb3	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - trans-p-Coumaric acid 4-glucoside 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 - trans-p-Coumaric acid 4-glucoside 10V, Positive-QTOF	splash10-0691-0935000000-c974f539415af8bc2656	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-p-Coumaric acid 4-glucoside 20V, Positive-QTOF	splash10-014j-0910000000-2b9e08298c82be733463	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-p-Coumaric acid 4-glucoside 40V, Positive-QTOF	splash10-00kb-1900000000-301e2a0a8e986454b07e	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-p-Coumaric acid 4-glucoside 10V, Negative-QTOF	splash10-01t9-1928000000-664ca3f5aa531f156b9f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-p-Coumaric acid 4-glucoside 20V, Negative-QTOF	splash10-03di-1911000000-33266a1715378857682a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-p-Coumaric acid 4-glucoside 40V, Negative-QTOF	splash10-03xs-3900000000-6a847d57baead9a24cf2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-p-Coumaric acid 4-glucoside 10V, Negative-QTOF	splash10-00or-0906000000-ff40c38471b820f5cd46	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-p-Coumaric acid 4-glucoside 20V, Negative-QTOF	splash10-02t9-2920000000-9836ca930b3e9ff1b7ef	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-p-Coumaric acid 4-glucoside 40V, Negative-QTOF	splash10-014i-0900000000-8cc86ba16bb3961ac899	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-p-Coumaric acid 4-glucoside 10V, Positive-QTOF	splash10-0002-0906000000-b01d52f59a8d17a35095	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-p-Coumaric acid 4-glucoside 20V, Positive-QTOF	splash10-0a4i-0694000000-5fd94da869aa357b76dc	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-p-Coumaric acid 4-glucoside 40V, Positive-QTOF	splash10-0uxr-2910000000-f71f5d773ce8ae94144e	2021-09-24	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

FDB021351

KNApSAcK ID

Not Available

Chemspider ID

13792878

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13783633

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for trans-p-Coumaric acid 4-glucoside (HMDB0039509)

MOL for HMDB0039509 (trans-p-Coumaric acid 4-glucoside)

3D MOL for HMDB0039509 (trans-p-Coumaric acid 4-glucoside)

3D SDF for HMDB0039509 (trans-p-Coumaric acid 4-glucoside)

3D-SDF for HMDB0039509 (trans-p-Coumaric acid 4-glucoside)

PDB for HMDB0039509 (trans-p-Coumaric acid 4-glucoside)

3D PDB for HMDB0039509 (trans-p-Coumaric acid 4-glucoside)

SMILES for HMDB0039509 (trans-p-Coumaric acid 4-glucoside)

INCHI for HMDB0039509 (trans-p-Coumaric acid 4-glucoside)

Structure for HMDB0039509 (trans-p-Coumaric acid 4-glucoside)

3D Structure for HMDB0039509 (trans-p-Coumaric acid 4-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra