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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:32:37 UTC

Update Date

2022-03-07 02:52:17 UTC

HMDB ID

HMDB0029783

Secondary Accession Numbers

HMDB29783

Metabolite Identification

Common Name

Mono-trans-p-coumaroylmesotartaric acid

Description

Mono-trans-p-coumaroylmesotartaric acid belongs to the class of organic compounds known as coumaric acid esters. These are aromatic compounds containing an ester derivative of coumaric acid. Mono-trans-p-coumaroylmesotartaric acid has been detected, but not quantified in, several different foods, such as alcoholic beverages, common grapes (Vitis vinifera), fruits, and grape wine. This could make mono-trans-p-coumaroylmesotartaric acid a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Mono-trans-p-coumaroylmesotartaric acid.

Structure

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

HMDB0029783
     RDKit          3D
Mono-trans-p-coumaroylmesotartaric acid
 36 36  0  0  0  0  0  0  0  0999 V2000
    4.4501   -1.0156    0.5401 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0472   -0.0989    1.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0335   -0.3501    2.6522 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6023    1.1985    0.7680 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6315    1.3265   -0.7223 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2003    2.6068   -1.1265 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7151    0.3468   -1.4178 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3751    0.5160   -1.0737 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5503   -0.4757   -0.5737 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0459   -1.6176   -0.4169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8648   -0.2029   -0.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6509   -1.1403    0.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0554   -0.9375    0.5934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7168    0.2572    0.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0399    0.4502    0.8036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7382   -0.6325    1.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0863   -0.4418    1.6315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1339   -1.8625    1.4393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8108   -2.0066    1.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9403    0.5581   -2.8938 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9281    0.8449   -3.5749 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.4373   -3.4436 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7478   -1.2661    2.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5425    1.4347    1.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2002    2.0030    1.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6695    1.1956   -1.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7762    3.0215   -0.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0345   -0.6935   -1.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2714    0.7837   -0.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1978   -2.1379    0.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1825    1.1146    0.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5353    1.4135    0.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2701   -0.1590    2.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7176   -2.6887    1.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2936   -2.9539    1.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8750    1.1719   -3.4981 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  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
  7 20  1  0
 20 21  2  0
 20 22  1  0
 19 13  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  6 27  1  0
  7 28  1  0
 11 29  1  0
 12 30  1  0
 14 31  1  0
 15 32  1  0
 17 33  1  0
 18 34  1  0
 19 35  1  0
 22 36  1  0
M  END

  Mrv0541 12021209562D          

 22 22  0  0  0  0            999 V2000
    1.3220   -1.7299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0365   -1.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7510   -1.7299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7510    0.7451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7510   -0.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0365   -0.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3220   -0.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4655   -0.4924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6076   -0.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6076   -1.3174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1069   -0.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8214   -0.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5358   -0.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2503   -0.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9648   -0.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9648    0.7451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2503    1.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5358    0.7451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6793    1.1576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4655    1.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4655    1.9826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1799    0.7451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  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
 16 19  1  0  0  0  0
 17 18  2  0  0  0  0
  4 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029783

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(CC(O)=O)C(OC(=O)\C=C\C1=CC=C(O)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H14O8/c15-9-4-1-8(2-5-9)3-6-12(19)22-13(14(20)21)10(16)7-11(17)18/h1-6,10,13,15-16H,7H2,(H,17,18)(H,20,21)/b6-3+

> <INCHI_KEY>
WZHTXSWUIFRTCQ-ZZXKWVIFSA-N

> <FORMULA>
C14H14O8

> <MOLECULAR_WEIGHT>
310.2562

> <EXACT_MASS>
310.068867424

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
28.78326003693723

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-hydroxy-2-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}pentanedioic acid

> <ALOGPS_LOGP>
1.33

> <JCHEM_LOGP>
0.9863490263333331

> <ALOGPS_LOGS>
-2.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.908822132819263

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1492507779418455

> <JCHEM_PKA_STRONGEST_BASIC>
-3.389980557134713

> <JCHEM_POLAR_SURFACE_AREA>
141.36

> <JCHEM_REFRACTIVITY>
72.38629999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.79e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-2-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}pentanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029783
     RDKit          3D
Mono-trans-p-coumaroylmesotartaric acid
 36 36  0  0  0  0  0  0  0  0999 V2000
    4.4501   -1.0156    0.5401 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0472   -0.0989    1.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0335   -0.3501    2.6522 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6023    1.1985    0.7680 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6315    1.3265   -0.7223 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2003    2.6068   -1.1265 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7151    0.3468   -1.4178 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3751    0.5160   -1.0737 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5503   -0.4757   -0.5737 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0459   -1.6176   -0.4169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8648   -0.2029   -0.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6509   -1.1403    0.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0554   -0.9375    0.5934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7168    0.2572    0.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0399    0.4502    0.8036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7382   -0.6325    1.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0863   -0.4418    1.6315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1339   -1.8625    1.4393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8108   -2.0066    1.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9403    0.5581   -2.8938 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9281    0.8449   -3.5749 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.4373   -3.4436 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7478   -1.2661    2.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5425    1.4347    1.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2002    2.0030    1.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6695    1.1956   -1.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7762    3.0215   -0.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0345   -0.6935   -1.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2714    0.7837   -0.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1978   -2.1379    0.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1825    1.1146    0.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5353    1.4135    0.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2701   -0.1590    2.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7176   -2.6887    1.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2936   -2.9539    1.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8750    1.1719   -3.4981 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  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
  7 20  1  0
 20 21  2  0
 20 22  1  0
 19 13  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  6 27  1  0
  7 28  1  0
 11 29  1  0
 12 30  1  0
 14 31  1  0
 15 32  1  0
 17 33  1  0
 18 34  1  0
 19 35  1  0
 22 36  1  0
M  END

HEADER    PROTEIN                                 02-DEC-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-DEC-12         0                                  
HETATM    1  O   UNK     0       2.468  -3.229   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       3.801  -2.459   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       5.135  -3.229   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       5.135   1.391   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.135  -0.149   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.801  -0.919   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.468  -0.149   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       6.469  -0.919   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.134  -0.919   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.134  -2.459   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.200  -0.149   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.533  -0.919   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.867  -0.149   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.201  -0.919   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.534  -0.149   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.534   1.391   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.201   2.161   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.867   1.391   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -6.868   2.161   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       6.469   2.161   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       6.469   3.701   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       7.802   1.391   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2                                                            
CONECT    4    5   20                                                       
CONECT    5    4    6    8                                                  
CONECT    6    2    5    7                                                  
CONECT    7    6    9                                                       
CONECT    8    5                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   13   17                                                       
CONECT   19   16                                                            
CONECT   20    4   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   44    0
END

COMPND    HMDB0029783
HETATM    1  O1  UNL     1       4.450  -1.016   0.540  1.00  0.00           O  
HETATM    2  C1  UNL     1       4.047  -0.099   1.290  1.00  0.00           C  
HETATM    3  O2  UNL     1       4.033  -0.350   2.652  1.00  0.00           O  
HETATM    4  C2  UNL     1       3.602   1.198   0.768  1.00  0.00           C  
HETATM    5  C3  UNL     1       3.632   1.327  -0.722  1.00  0.00           C  
HETATM    6  O3  UNL     1       3.200   2.607  -1.126  1.00  0.00           O  
HETATM    7  C4  UNL     1       2.715   0.347  -1.418  1.00  0.00           C  
HETATM    8  O4  UNL     1       1.375   0.516  -1.074  1.00  0.00           O  
HETATM    9  C5  UNL     1       0.550  -0.476  -0.574  1.00  0.00           C  
HETATM   10  O5  UNL     1       1.046  -1.618  -0.417  1.00  0.00           O  
HETATM   11  C6  UNL     1      -0.865  -0.203  -0.235  1.00  0.00           C  
HETATM   12  C7  UNL     1      -1.651  -1.140   0.239  1.00  0.00           C  
HETATM   13  C8  UNL     1      -3.055  -0.937   0.593  1.00  0.00           C  
HETATM   14  C9  UNL     1      -3.717   0.257   0.471  1.00  0.00           C  
HETATM   15  C10 UNL     1      -5.040   0.450   0.804  1.00  0.00           C  
HETATM   16  C11 UNL     1      -5.738  -0.632   1.291  1.00  0.00           C  
HETATM   17  O6  UNL     1      -7.086  -0.442   1.632  1.00  0.00           O  
HETATM   18  C12 UNL     1      -5.134  -1.863   1.439  1.00  0.00           C  
HETATM   19  C13 UNL     1      -3.811  -2.007   1.094  1.00  0.00           C  
HETATM   20  C14 UNL     1       2.940   0.558  -2.894  1.00  0.00           C  
HETATM   21  O7  UNL     1       1.928   0.845  -3.575  1.00  0.00           O  
HETATM   22  O8  UNL     1       4.200   0.437  -3.444  1.00  0.00           O  
HETATM   23  H1  UNL     1       3.748  -1.266   2.960  1.00  0.00           H  
HETATM   24  H2  UNL     1       2.543   1.435   1.088  1.00  0.00           H  
HETATM   25  H3  UNL     1       4.200   2.003   1.270  1.00  0.00           H  
HETATM   26  H4  UNL     1       4.669   1.196  -1.074  1.00  0.00           H  
HETATM   27  H5  UNL     1       2.776   3.021  -0.338  1.00  0.00           H  
HETATM   28  H6  UNL     1       3.035  -0.694  -1.237  1.00  0.00           H  
HETATM   29  H7  UNL     1      -1.271   0.784  -0.377  1.00  0.00           H  
HETATM   30  H8  UNL     1      -1.198  -2.138   0.371  1.00  0.00           H  
HETATM   31  H9  UNL     1      -3.182   1.115   0.090  1.00  0.00           H  
HETATM   32  H10 UNL     1      -5.535   1.413   0.694  1.00  0.00           H  
HETATM   33  H11 UNL     1      -7.270  -0.159   2.584  1.00  0.00           H  
HETATM   34  H12 UNL     1      -5.718  -2.689   1.826  1.00  0.00           H  
HETATM   35  H13 UNL     1      -3.294  -2.954   1.193  1.00  0.00           H  
HETATM   36  H14 UNL     1       4.875   1.172  -3.498  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   23
CONECT    4    5   24   25
CONECT    5    6    7   26
CONECT    6   27
CONECT    7    8   20   28
CONECT    8    9
CONECT    9   10   10   11
CONECT   11   12   12   29
CONECT   12   13   30
CONECT   13   14   14   19
CONECT   14   15   31
CONECT   15   16   16   32
CONECT   16   17   18
CONECT   17   33
CONECT   18   19   19   34
CONECT   19   35
CONECT   20   21   21   22
CONECT   22   36
END

HMDB0029783
     RDKit          3D
Mono-trans-p-coumaroylmesotartaric acid
 36 36  0  0  0  0  0  0  0  0999 V2000
    4.4501   -1.0156    0.5401 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0472   -0.0989    1.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0335   -0.3501    2.6522 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6023    1.1985    0.7680 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6315    1.3265   -0.7223 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2003    2.6068   -1.1265 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7151    0.3468   -1.4178 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3751    0.5160   -1.0737 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5503   -0.4757   -0.5737 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0459   -1.6176   -0.4169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8648   -0.2029   -0.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6509   -1.1403    0.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0554   -0.9375    0.5934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7168    0.2572    0.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0399    0.4502    0.8036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7382   -0.6325    1.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0863   -0.4418    1.6315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1339   -1.8625    1.4393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8108   -2.0066    1.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9403    0.5581   -2.8938 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9281    0.8449   -3.5749 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.4373   -3.4436 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7478   -1.2661    2.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5425    1.4347    1.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2002    2.0030    1.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6695    1.1956   -1.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7762    3.0215   -0.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0345   -0.6935   -1.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2714    0.7837   -0.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1978   -2.1379    0.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1825    1.1146    0.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5353    1.4135    0.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2701   -0.1590    2.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7176   -2.6887    1.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2936   -2.9539    1.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8750    1.1719   -3.4981 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  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
  7 20  1  0
 20 21  2  0
 20 22  1  0
 19 13  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  6 27  1  0
  7 28  1  0
 11 29  1  0
 12 30  1  0
 14 31  1  0
 15 32  1  0
 17 33  1  0
 18 34  1  0
 19 35  1  0
 22 36  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
mono-trans-p-Coumaroylmesotartarate	Generator
3-Hydroxy-2-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}pentanedioate	Generator
trans-p-Coumaroyltartarate	Generator

Chemical Formula

C₁₄H₁₄O₈

Average Molecular Weight

310.2562

Monoisotopic Molecular Weight

310.068867424

IUPAC Name

3-hydroxy-2-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}pentanedioic acid

Traditional Name

3-hydroxy-2-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}pentanedioic acid

CAS Registry Number

27174-06-7

SMILES

OC(CC(O)=O)C(OC(=O)\C=C\C1=CC=C(O)C=C1)C(O)=O

InChI Identifier

InChI=1S/C14H14O8/c15-9-4-1-8(2-5-9)3-6-12(19)22-13(14(20)21)10(16)7-11(17)18/h1-6,10,13,15-16H,7H2,(H,17,18)(H,20,21)/b6-3+

InChI Key

WZHTXSWUIFRTCQ-ZZXKWVIFSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as coumaric acid esters. These are aromatic compounds containing an ester derivative of coumaric acid.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Hydroxycinnamic acids and derivatives

Direct Parent

Coumaric acid esters

Alternative Parents

Substituents

Coumaric acid ester
Cinnamic acid ester
Coumaric acid or derivatives
Tricarboxylic acid or derivatives
Styrene
1-hydroxy-2-unsubstituted benzenoid
Beta-hydroxy acid
Phenol
Fatty acid ester
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Monosaccharide
Hydroxy acid
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Secondary alcohol
Carboxylic acid
Carboxylic acid derivative
Hydrocarbon derivative
Alcohol
Carbonyl group
Organic oxide
Organic oxygen compound
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Cytoplasm (HMDB: HMDB29783)
Extracellular (HMDB: HMDB29783)

Route of exposure

Enteral

Ingestion (HMDB: HMDB29783)

Source

Exogenous

Exogenous (HMDB: HMDB29783)

Food

Food (HMDB: HMDB29783)

Beverage

Fermented beverage

Grape wine (FooDB: FOOD00612)

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Fruit

Berry

Common grape (FooDB: FOOD00204)

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB29783)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB29783)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	198 - 200 °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	0.48 g/L	ALOGPS
logP	1.33	ALOGPS
logP	0.99	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	3.15	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	141.36 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	72.39 m³·mol⁻¹	ChemAxon
Polarizability	28.78 Å³	ChemAxon
Number of Rings	1	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]+	163.346	30932474
DeepCCS	[M-H]-	160.988	30932474
DeepCCS	[M-2H]-	193.873	30932474
DeepCCS	[M+Na]+	169.439	30932474
AllCCS	[M+H]+	168.4	32859911
AllCCS	[M+H-H2O]+	165.3	32859911
AllCCS	[M+NH4]+	171.2	32859911
AllCCS	[M+Na]+	172.0	32859911
AllCCS	[M-H]-	167.9	32859911
AllCCS	[M+Na-2H]-	168.0	32859911
AllCCS	[M+HCOO]-	168.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Mono-trans-p-coumaroylmesotartaric acid	OC(CC(O)=O)C(OC(=O)\C=C\C1=CC=C(O)C=C1)C(O)=O	5080.8	Standard polar	33892256
Mono-trans-p-coumaroylmesotartaric acid	OC(CC(O)=O)C(OC(=O)\C=C\C1=CC=C(O)C=C1)C(O)=O	2669.1	Standard non polar	33892256
Mono-trans-p-coumaroylmesotartaric acid	OC(CC(O)=O)C(OC(=O)\C=C\C1=CC=C(O)C=C1)C(O)=O	3013.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Mono-trans-p-coumaroylmesotartaric acid,1TMS,isomer #1	C[Si](C)(C)OC(CC(=O)O)C(OC(=O)/C=C/C1=CC=C(O)C=C1)C(=O)O	2922.1	Semi standard non polar	33892256
Mono-trans-p-coumaroylmesotartaric acid,1TMS,isomer #2	C[Si](C)(C)OC(=O)CC(O)C(OC(=O)/C=C/C1=CC=C(O)C=C1)C(=O)O	2931.4	Semi standard non polar	33892256
Mono-trans-p-coumaroylmesotartaric acid,1TMS,isomer #3	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC(C(=O)O)C(O)CC(=O)O)C=C1	2921.4	Semi standard non polar	33892256
Mono-trans-p-coumaroylmesotartaric acid,1TMS,isomer #4	C[Si](C)(C)OC(=O)C(OC(=O)/C=C/C1=CC=C(O)C=C1)C(O)CC(=O)O	2938.4	Semi standard non polar	33892256
Mono-trans-p-coumaroylmesotartaric acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)CC(O[Si](C)(C)C)C(OC(=O)/C=C/C1=CC=C(O)C=C1)C(=O)O	2874.1	Semi standard non polar	33892256
Mono-trans-p-coumaroylmesotartaric acid,2TMS,isomer #2	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC(C(=O)O)C(CC(=O)O)O[Si](C)(C)C)C=C1	2905.9	Semi standard non polar	33892256
Mono-trans-p-coumaroylmesotartaric acid,2TMS,isomer #3	C[Si](C)(C)OC(=O)C(OC(=O)/C=C/C1=CC=C(O)C=C1)C(CC(=O)O)O[Si](C)(C)C	2894.4	Semi standard non polar	33892256
Mono-trans-p-coumaroylmesotartaric acid,2TMS,isomer #4	C[Si](C)(C)OC(=O)CC(O)C(OC(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O	2931.4	Semi standard non polar	33892256
Mono-trans-p-coumaroylmesotartaric acid,2TMS,isomer #5	C[Si](C)(C)OC(=O)CC(O)C(OC(=O)/C=C/C1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C	2876.3	Semi standard non polar	33892256
Mono-trans-p-coumaroylmesotartaric acid,2TMS,isomer #6	C[Si](C)(C)OC(=O)C(OC(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C=C1)C(O)CC(=O)O	2924.8	Semi standard non polar	33892256
Mono-trans-p-coumaroylmesotartaric acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)CC(O[Si](C)(C)C)C(OC(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O	2866.9	Semi standard non polar	33892256
Mono-trans-p-coumaroylmesotartaric acid,3TMS,isomer #2	C[Si](C)(C)OC(=O)CC(O[Si](C)(C)C)C(OC(=O)/C=C/C1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C	2812.4	Semi standard non polar	33892256
Mono-trans-p-coumaroylmesotartaric acid,3TMS,isomer #3	C[Si](C)(C)OC(=O)C(OC(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C=C1)C(CC(=O)O)O[Si](C)(C)C	2870.8	Semi standard non polar	33892256
Mono-trans-p-coumaroylmesotartaric acid,3TMS,isomer #4	C[Si](C)(C)OC(=O)CC(O)C(OC(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C	2874.1	Semi standard non polar	33892256
Mono-trans-p-coumaroylmesotartaric acid,4TMS,isomer #1	C[Si](C)(C)OC(=O)CC(O[Si](C)(C)C)C(OC(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C	2859.4	Semi standard non polar	33892256
Mono-trans-p-coumaroylmesotartaric acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(CC(=O)O)C(OC(=O)/C=C/C1=CC=C(O)C=C1)C(=O)O	3170.9	Semi standard non polar	33892256
Mono-trans-p-coumaroylmesotartaric acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CC(O)C(OC(=O)/C=C/C1=CC=C(O)C=C1)C(=O)O	3191.5	Semi standard non polar	33892256
Mono-trans-p-coumaroylmesotartaric acid,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC(C(=O)O)C(O)CC(=O)O)C=C1	3214.5	Semi standard non polar	33892256
Mono-trans-p-coumaroylmesotartaric acid,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(OC(=O)/C=C/C1=CC=C(O)C=C1)C(O)CC(=O)O	3192.0	Semi standard non polar	33892256
Mono-trans-p-coumaroylmesotartaric acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC(O[Si](C)(C)C(C)(C)C)C(OC(=O)/C=C/C1=CC=C(O)C=C1)C(=O)O	3348.2	Semi standard non polar	33892256
Mono-trans-p-coumaroylmesotartaric acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC(C(=O)O)C(CC(=O)O)O[Si](C)(C)C(C)(C)C)C=C1	3428.0	Semi standard non polar	33892256
Mono-trans-p-coumaroylmesotartaric acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(OC(=O)/C=C/C1=CC=C(O)C=C1)C(CC(=O)O)O[Si](C)(C)C(C)(C)C	3361.7	Semi standard non polar	33892256
Mono-trans-p-coumaroylmesotartaric acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CC(O)C(OC(=O)/C=C/C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O	3467.2	Semi standard non polar	33892256
Mono-trans-p-coumaroylmesotartaric acid,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CC(O)C(OC(=O)/C=C/C1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	3365.6	Semi standard non polar	33892256
Mono-trans-p-coumaroylmesotartaric acid,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C(OC(=O)/C=C/C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(O)CC(=O)O	3433.7	Semi standard non polar	33892256
Mono-trans-p-coumaroylmesotartaric acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC(O[Si](C)(C)C(C)(C)C)C(OC(=O)/C=C/C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O	3627.9	Semi standard non polar	33892256
Mono-trans-p-coumaroylmesotartaric acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CC(O[Si](C)(C)C(C)(C)C)C(OC(=O)/C=C/C1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	3505.0	Semi standard non polar	33892256
Mono-trans-p-coumaroylmesotartaric acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(OC(=O)/C=C/C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(CC(=O)O)O[Si](C)(C)C(C)(C)C	3618.7	Semi standard non polar	33892256
Mono-trans-p-coumaroylmesotartaric acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CC(O)C(OC(=O)/C=C/C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	3600.1	Semi standard non polar	33892256
Mono-trans-p-coumaroylmesotartaric acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC(O[Si](C)(C)C(C)(C)C)C(OC(=O)/C=C/C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	3769.2	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 - Mono-trans-p-coumaroylmesotartaric acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-4910000000-40597387784f66f021c9	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mono-trans-p-coumaroylmesotartaric acid GC-MS (4 TMS) - 70eV, Positive	splash10-0159-3491160000-89562b3e70b82d87b1df	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mono-trans-p-coumaroylmesotartaric acid 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 - Mono-trans-p-coumaroylmesotartaric acid 10V, Positive-QTOF	splash10-01r5-0973000000-3dffa3cd5384b68362b2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mono-trans-p-coumaroylmesotartaric acid 20V, Positive-QTOF	splash10-0002-1930000000-c8093bbd85a8c0b9faa5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mono-trans-p-coumaroylmesotartaric acid 40V, Positive-QTOF	splash10-002k-4900000000-82cb8369be0ac91d5f1a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mono-trans-p-coumaroylmesotartaric acid 10V, Negative-QTOF	splash10-0cdj-1953000000-f7c38fab93f311056d05	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mono-trans-p-coumaroylmesotartaric acid 20V, Negative-QTOF	splash10-0901-3920000000-683651350f54c250ea97	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mono-trans-p-coumaroylmesotartaric acid 40V, Negative-QTOF	splash10-0292-1900000000-2a4a15cd64597903a29b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mono-trans-p-coumaroylmesotartaric acid 10V, Negative-QTOF	splash10-0gba-0891000000-dc3ef63dddeee22fb337	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mono-trans-p-coumaroylmesotartaric acid 20V, Negative-QTOF	splash10-0gb9-3930000000-7805a6f8a4a4a51f8bc8	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mono-trans-p-coumaroylmesotartaric acid 40V, Negative-QTOF	splash10-014i-2900000000-d8fc580aed0574a76988	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mono-trans-p-coumaroylmesotartaric acid 10V, Positive-QTOF	splash10-0002-0590000000-0b5621008441a3169691	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mono-trans-p-coumaroylmesotartaric acid 20V, Positive-QTOF	splash10-014j-1910000000-c08529ce6c63286211bf	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mono-trans-p-coumaroylmesotartaric acid 40V, Positive-QTOF	splash10-014i-3900000000-834740bbed83032f4271	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

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10108584

PDB ID

Not Available

ChEBI ID

168097

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 Mono-trans-p-coumaroylmesotartaric acid (HMDB0029783)

MOL for HMDB0029783 (Mono-trans-p-coumaroylmesotartaric acid)

3D MOL for HMDB0029783 (Mono-trans-p-coumaroylmesotartaric acid)

3D SDF for HMDB0029783 (Mono-trans-p-coumaroylmesotartaric acid)

3D-SDF for HMDB0029783 (Mono-trans-p-coumaroylmesotartaric acid)

PDB for HMDB0029783 (Mono-trans-p-coumaroylmesotartaric acid)

3D PDB for HMDB0029783 (Mono-trans-p-coumaroylmesotartaric acid)

SMILES for HMDB0029783 (Mono-trans-p-coumaroylmesotartaric acid)

INCHI for HMDB0029783 (Mono-trans-p-coumaroylmesotartaric acid)

Structure for HMDB0029783 (Mono-trans-p-coumaroylmesotartaric acid)

3D Structure for HMDB0029783 (Mono-trans-p-coumaroylmesotartaric acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra