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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-08 14:59:31 UTC

Update Date

2022-03-07 02:52:05 UTC

HMDB ID

HMDB0029199

Secondary Accession Numbers

HMDB29199

Metabolite Identification

Common Name

Fertaric acid

Description

Fertaric acid, also known as fertarate, belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring. Based on a literature review a significant number of articles have been published on Fertaric acid.

Structure

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

HMDB0029199
     RDKit          3D
Fertaric acid
 37 37  0  0  0  0  0  0  0  0999 V2000
    5.2304    1.0614    1.5632 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4084   -0.1031    0.7854 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3732   -0.7274    0.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0607   -0.2516    0.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0267   -0.8630   -0.4851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6511   -0.4042   -0.4633 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3182    0.6659    0.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0534    1.1283    0.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3521    2.1425    0.8860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0171    0.4401   -0.4532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3699    0.9508   -0.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7509    1.2074   -1.7842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9497    0.9069   -2.7139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9528    1.7731   -2.2069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2536   -0.1253    0.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7454   -0.4677    1.5003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5973    0.4311    0.4688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4245    0.7784   -0.4060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0442    0.6105    1.7920 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3709   -2.0096   -1.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6376   -2.5164   -1.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6421   -1.8542   -0.6098 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9318   -2.3602   -0.6834 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7749    0.8460    2.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2394    1.5133    1.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6069    1.7548    0.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8993    0.6385    0.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1482   -0.9047   -0.9887 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0383    1.2502    0.7815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4051    1.8400    0.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9160    2.5707   -2.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2695   -1.0544   -0.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1649   -1.2891    1.8225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4538    1.5022    2.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691   -2.5026   -1.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9178   -3.3966   -1.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1716   -3.1820   -1.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 11 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 17 19  1  0
  5 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22  3  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  4 27  1  0
  6 28  1  0
  7 29  1  0
 11 30  1  0
 14 31  1  0
 15 32  1  0
 16 33  1  0
 19 34  1  0
 20 35  1  0
 21 36  1  0
 23 37  1  0
M  END


  Mrv0541 02241223222D          

 23 23  0  0  0  0            999 V2000
   -2.1434    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    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    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    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
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029199

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(\C=C\C(=O)OC(C(O)C(O)=O)C(O)=O)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C14H14O9/c1-22-9-6-7(2-4-8(9)15)3-5-10(16)23-12(14(20)21)11(17)13(18)19/h2-6,11-12,15,17H,1H3,(H,18,19)(H,20,21)/b5-3+

> <INCHI_KEY>
XIWXUSFCUBAMFH-HWKANZROSA-N

> <FORMULA>
C14H14O9

> <MOLECULAR_WEIGHT>
326.2556

> <EXACT_MASS>
326.063782046

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
29.88692138604489

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.36

> <JCHEM_LOGP>
0.7438542420000003

> <ALOGPS_LOGS>
-2.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.47823248663642

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.951276504214371

> <JCHEM_PKA_STRONGEST_BASIC>
-4.3456129955412335

> <JCHEM_POLAR_SURFACE_AREA>
150.59

> <JCHEM_REFRACTIVITY>
74.2252

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.39e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fertaric acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029199
     RDKit          3D
Fertaric acid
 37 37  0  0  0  0  0  0  0  0999 V2000
    5.2304    1.0614    1.5632 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4084   -0.1031    0.7854 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3732   -0.7274    0.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0607   -0.2516    0.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0267   -0.8630   -0.4851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6511   -0.4042   -0.4633 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3182    0.6659    0.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0534    1.1283    0.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3521    2.1425    0.8860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0171    0.4401   -0.4532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3699    0.9508   -0.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7509    1.2074   -1.7842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9497    0.9069   -2.7139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9528    1.7731   -2.2069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2536   -0.1253    0.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7454   -0.4677    1.5003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5973    0.4311    0.4688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4245    0.7784   -0.4060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0442    0.6105    1.7920 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3709   -2.0096   -1.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6376   -2.5164   -1.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6421   -1.8542   -0.6098 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9318   -2.3602   -0.6834 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7749    0.8460    2.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2394    1.5133    1.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6069    1.7548    0.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8993    0.6385    0.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1482   -0.9047   -0.9887 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0383    1.2502    0.7815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4051    1.8400    0.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9160    2.5707   -2.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2695   -1.0544   -0.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1649   -1.2891    1.8225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4538    1.5022    2.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691   -2.5026   -1.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9178   -3.3966   -1.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1716   -3.1820   -1.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 11 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 17 19  1  0
  5 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22  3  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  4 27  1  0
  6 28  1  0
  7 29  1  0
 11 30  1  0
 14 31  1  0
 15 32  1  0
 16 33  1  0
 19 34  1  0
 20 35  1  0
 21 36  1  0
 23 37  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      -4.001  11.550   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -2.667  10.780   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334  11.550   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  10.780   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -4.001   8.470   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -5.335   9.240   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       4.001   6.930   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       6.668   3.850   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  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       6.668   8.470   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       9.336   6.930   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       8.002   4.620   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    5   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   19                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   15   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   46    0
END

COMPND    HMDB0029199
HETATM    1  C1  UNL     1       5.230   1.061   1.563  1.00  0.00           C  
HETATM    2  O1  UNL     1       5.408  -0.103   0.785  1.00  0.00           O  
HETATM    3  C2  UNL     1       4.373  -0.727   0.122  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.061  -0.252   0.169  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.027  -0.863  -0.485  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.651  -0.404  -0.463  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.318   0.666   0.215  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.053   1.128   0.240  1.00  0.00           C  
HETATM    9  O2  UNL     1      -1.352   2.143   0.886  1.00  0.00           O  
HETATM   10  O3  UNL     1      -2.017   0.440  -0.453  1.00  0.00           O  
HETATM   11  C8  UNL     1      -3.370   0.951  -0.390  1.00  0.00           C  
HETATM   12  C9  UNL     1      -3.751   1.207  -1.784  1.00  0.00           C  
HETATM   13  O4  UNL     1      -2.950   0.907  -2.714  1.00  0.00           O  
HETATM   14  O5  UNL     1      -4.953   1.773  -2.207  1.00  0.00           O  
HETATM   15  C10 UNL     1      -4.254  -0.125   0.219  1.00  0.00           C  
HETATM   16  O6  UNL     1      -3.745  -0.468   1.500  1.00  0.00           O  
HETATM   17  C11 UNL     1      -5.597   0.431   0.469  1.00  0.00           C  
HETATM   18  O7  UNL     1      -6.424   0.778  -0.406  1.00  0.00           O  
HETATM   19  O8  UNL     1      -6.044   0.611   1.792  1.00  0.00           O  
HETATM   20  C12 UNL     1       2.371  -2.010  -1.214  1.00  0.00           C  
HETATM   21  C13 UNL     1       3.638  -2.516  -1.293  1.00  0.00           C  
HETATM   22  C14 UNL     1       4.642  -1.854  -0.610  1.00  0.00           C  
HETATM   23  O9  UNL     1       5.932  -2.360  -0.683  1.00  0.00           O  
HETATM   24  H1  UNL     1       4.775   0.846   2.554  1.00  0.00           H  
HETATM   25  H2  UNL     1       6.239   1.513   1.701  1.00  0.00           H  
HETATM   26  H3  UNL     1       4.607   1.755   0.953  1.00  0.00           H  
HETATM   27  H4  UNL     1       2.899   0.639   0.758  1.00  0.00           H  
HETATM   28  H5  UNL     1      -0.148  -0.905  -0.989  1.00  0.00           H  
HETATM   29  H6  UNL     1       1.038   1.250   0.781  1.00  0.00           H  
HETATM   30  H7  UNL     1      -3.405   1.840   0.226  1.00  0.00           H  
HETATM   31  H8  UNL     1      -4.916   2.571  -2.808  1.00  0.00           H  
HETATM   32  H9  UNL     1      -4.269  -1.054  -0.359  1.00  0.00           H  
HETATM   33  H10 UNL     1      -4.165  -1.289   1.823  1.00  0.00           H  
HETATM   34  H11 UNL     1      -6.454   1.502   2.043  1.00  0.00           H  
HETATM   35  H12 UNL     1       1.569  -2.503  -1.735  1.00  0.00           H  
HETATM   36  H13 UNL     1       3.918  -3.397  -1.850  1.00  0.00           H  
HETATM   37  H14 UNL     1       6.172  -3.182  -1.207  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3
CONECT    3    4    4   22
CONECT    4    5   27
CONECT    5    6   20   20
CONECT    6    7    7   28
CONECT    7    8   29
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   12   15   30
CONECT   12   13   13   14
CONECT   14   31
CONECT   15   16   17   32
CONECT   16   33
CONECT   17   18   18   19
CONECT   19   34
CONECT   20   21   35
CONECT   21   22   22   36
CONECT   22   23
CONECT   23   37
END

HMDB0029199
     RDKit          3D
Fertaric acid
 37 37  0  0  0  0  0  0  0  0999 V2000
    5.2304    1.0614    1.5632 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4084   -0.1031    0.7854 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3732   -0.7274    0.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0607   -0.2516    0.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0267   -0.8630   -0.4851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6511   -0.4042   -0.4633 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3182    0.6659    0.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0534    1.1283    0.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3521    2.1425    0.8860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0171    0.4401   -0.4532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3699    0.9508   -0.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7509    1.2074   -1.7842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9497    0.9069   -2.7139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9528    1.7731   -2.2069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2536   -0.1253    0.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7454   -0.4677    1.5003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5973    0.4311    0.4688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4245    0.7784   -0.4060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0442    0.6105    1.7920 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3709   -2.0096   -1.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6376   -2.5164   -1.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6421   -1.8542   -0.6098 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9318   -2.3602   -0.6834 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7749    0.8460    2.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2394    1.5133    1.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6069    1.7548    0.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8993    0.6385    0.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1482   -0.9047   -0.9887 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0383    1.2502    0.7815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4051    1.8400    0.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9160    2.5707   -2.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2695   -1.0544   -0.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1649   -1.2891    1.8225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4538    1.5022    2.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691   -2.5026   -1.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9178   -3.3966   -1.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1716   -3.1820   -1.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 11 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 17 19  1  0
  5 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22  3  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  4 27  1  0
  6 28  1  0
  7 29  1  0
 11 30  1  0
 14 31  1  0
 15 32  1  0
 16 33  1  0
 19 34  1  0
 20 35  1  0
 21 36  1  0
 23 37  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Fertarate	Generator
2-Hydroxy-3-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}butanedioate	HMDB
Fertaric acid	MeSH

Chemical Formula

C₁₄H₁₄O₉

Average Molecular Weight

326.2556

Monoisotopic Molecular Weight

326.063782046

IUPAC Name

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

Traditional Name

fertaric acid

CAS Registry Number

Not Available

SMILES

COC1=CC(\C=C\C(=O)OC(C(O)C(O)=O)C(O)=O)=CC=C1O

InChI Identifier

InChI=1S/C14H14O9/c1-22-9-6-7(2-4-8(9)15)3-5-10(16)23-12(14(20)21)11(17)13(18)19/h2-6,11-12,15,17H,1H3,(H,18,19)(H,20,21)/b5-3+

InChI Key

XIWXUSFCUBAMFH-HWKANZROSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Hydroxycinnamic acids and derivatives

Direct Parent

Coumaric acids and derivatives

Alternative Parents

Substituents

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

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0029199)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

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	0.64 g/L	ALOGPS
logP	1.36	ALOGPS
logP	0.74	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	2.95	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	150.59 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	74.23 m³·mol⁻¹	ChemAxon
Polarizability	29.89 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]+	166.789	30932474
DeepCCS	[M-H]-	164.091	30932474
DeepCCS	[M-2H]-	199.213	30932474
DeepCCS	[M+Na]+	175.495	30932474
AllCCS	[M+H]+	173.0	32859911
AllCCS	[M+H-H2O]+	170.0	32859911
AllCCS	[M+NH4]+	175.8	32859911
AllCCS	[M+Na]+	176.6	32859911
AllCCS	[M-H]-	170.5	32859911
AllCCS	[M+Na-2H]-	170.5	32859911
AllCCS	[M+HCOO]-	170.7	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	4.08 minutes	32390414
Predicted by Siyang on May 30, 2022	11.5953 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	5.8 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	99.9 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1348.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	240.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	89.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	163.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	63.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	356.8 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	317.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	411.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	778.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	336.0 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1152.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	221.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	277.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	542.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	236.4 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	205.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Fertaric acid	COC1=CC(\C=C\C(=O)OC(C(O)C(O)=O)C(O)=O)=CC=C1O	5191.1	Standard polar	33892256
Fertaric acid	COC1=CC(\C=C\C(=O)OC(C(O)C(O)=O)C(O)=O)=CC=C1O	2702.5	Standard non polar	33892256
Fertaric acid	COC1=CC(\C=C\C(=O)OC(C(O)C(O)=O)C(O)=O)=CC=C1O	2881.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Fertaric acid,1TMS,isomer #1	COC1=CC(/C=C/C(=O)OC(C(=O)O)C(O[Si](C)(C)C)C(=O)O)=CC=C1O	2908.4	Semi standard non polar	33892256
Fertaric acid,1TMS,isomer #2	COC1=CC(/C=C/C(=O)OC(C(=O)O)C(O)C(=O)O[Si](C)(C)C)=CC=C1O	2899.1	Semi standard non polar	33892256
Fertaric acid,1TMS,isomer #3	COC1=CC(/C=C/C(=O)OC(C(=O)O[Si](C)(C)C)C(O)C(=O)O)=CC=C1O	2894.6	Semi standard non polar	33892256
Fertaric acid,1TMS,isomer #4	COC1=CC(/C=C/C(=O)OC(C(=O)O)C(O)C(=O)O)=CC=C1O[Si](C)(C)C	2898.2	Semi standard non polar	33892256
Fertaric acid,2TMS,isomer #1	COC1=CC(/C=C/C(=O)OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)O)=CC=C1O	2828.1	Semi standard non polar	33892256
Fertaric acid,2TMS,isomer #2	COC1=CC(/C=C/C(=O)OC(C(=O)O)C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)=CC=C1O	2832.6	Semi standard non polar	33892256
Fertaric acid,2TMS,isomer #3	COC1=CC(/C=C/C(=O)OC(C(=O)O)C(O[Si](C)(C)C)C(=O)O)=CC=C1O[Si](C)(C)C	2882.5	Semi standard non polar	33892256
Fertaric acid,2TMS,isomer #4	COC1=CC(/C=C/C(=O)OC(C(=O)O[Si](C)(C)C)C(O)C(=O)O[Si](C)(C)C)=CC=C1O	2809.0	Semi standard non polar	33892256
Fertaric acid,2TMS,isomer #5	COC1=CC(/C=C/C(=O)OC(C(=O)O)C(O)C(=O)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	2867.7	Semi standard non polar	33892256
Fertaric acid,2TMS,isomer #6	COC1=CC(/C=C/C(=O)OC(C(=O)O[Si](C)(C)C)C(O)C(=O)O)=CC=C1O[Si](C)(C)C	2860.0	Semi standard non polar	33892256
Fertaric acid,3TMS,isomer #1	COC1=CC(/C=C/C(=O)OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)=CC=C1O	2807.2	Semi standard non polar	33892256
Fertaric acid,3TMS,isomer #2	COC1=CC(/C=C/C(=O)OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)O)=CC=C1O[Si](C)(C)C	2832.9	Semi standard non polar	33892256
Fertaric acid,3TMS,isomer #3	COC1=CC(/C=C/C(=O)OC(C(=O)O)C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	2846.2	Semi standard non polar	33892256
Fertaric acid,3TMS,isomer #4	COC1=CC(/C=C/C(=O)OC(C(=O)O[Si](C)(C)C)C(O)C(=O)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	2863.2	Semi standard non polar	33892256
Fertaric acid,4TMS,isomer #1	COC1=CC(/C=C/C(=O)OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	2846.3	Semi standard non polar	33892256
Fertaric acid,1TBDMS,isomer #1	COC1=CC(/C=C/C(=O)OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(=O)O)=CC=C1O	3178.7	Semi standard non polar	33892256
Fertaric acid,1TBDMS,isomer #2	COC1=CC(/C=C/C(=O)OC(C(=O)O)C(O)C(=O)O[Si](C)(C)C(C)(C)C)=CC=C1O	3164.6	Semi standard non polar	33892256
Fertaric acid,1TBDMS,isomer #3	COC1=CC(/C=C/C(=O)OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(=O)O)=CC=C1O	3169.0	Semi standard non polar	33892256
Fertaric acid,1TBDMS,isomer #4	COC1=CC(/C=C/C(=O)OC(C(=O)O)C(O)C(=O)O)=CC=C1O[Si](C)(C)C(C)(C)C	3192.1	Semi standard non polar	33892256
Fertaric acid,2TBDMS,isomer #1	COC1=CC(/C=C/C(=O)OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=O)O)=CC=C1O	3338.5	Semi standard non polar	33892256
Fertaric acid,2TBDMS,isomer #2	COC1=CC(/C=C/C(=O)OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)=CC=C1O	3338.9	Semi standard non polar	33892256
Fertaric acid,2TBDMS,isomer #3	COC1=CC(/C=C/C(=O)OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(=O)O)=CC=C1O[Si](C)(C)C(C)(C)C	3379.4	Semi standard non polar	33892256
Fertaric acid,2TBDMS,isomer #4	COC1=CC(/C=C/C(=O)OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(=O)O[Si](C)(C)C(C)(C)C)=CC=C1O	3312.2	Semi standard non polar	33892256
Fertaric acid,2TBDMS,isomer #5	COC1=CC(/C=C/C(=O)OC(C(=O)O)C(O)C(=O)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	3384.1	Semi standard non polar	33892256
Fertaric acid,2TBDMS,isomer #6	COC1=CC(/C=C/C(=O)OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(=O)O)=CC=C1O[Si](C)(C)C(C)(C)C	3387.6	Semi standard non polar	33892256
Fertaric acid,3TBDMS,isomer #1	COC1=CC(/C=C/C(=O)OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)=CC=C1O	3531.9	Semi standard non polar	33892256
Fertaric acid,3TBDMS,isomer #2	COC1=CC(/C=C/C(=O)OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=O)O)=CC=C1O[Si](C)(C)C(C)(C)C	3575.6	Semi standard non polar	33892256
Fertaric acid,3TBDMS,isomer #3	COC1=CC(/C=C/C(=O)OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	3577.6	Semi standard non polar	33892256
Fertaric acid,3TBDMS,isomer #4	COC1=CC(/C=C/C(=O)OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(=O)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	3570.0	Semi standard non polar	33892256
Fertaric acid,4TBDMS,isomer #1	COC1=CC(/C=C/C(=O)OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	3739.7	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 - Fertaric acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9822000000-cb4901f7914e6caf5b61	2016-09-22	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fertaric acid GC-MS (4 TMS) - 70eV, Positive	splash10-002b-9131363000-ac326f583a3830e4fd72	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fertaric 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 - Fertaric acid 10V, Positive-QTOF	splash10-056r-0936000000-df45e31840694c1d2b1b	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fertaric acid 20V, Positive-QTOF	splash10-004i-2931000000-d1a77c0c3104784ff180	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fertaric acid 40V, Positive-QTOF	splash10-005i-3900000000-663c5138128638f1738e	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fertaric acid 10V, Negative-QTOF	splash10-0059-3983000000-a2c5acc144c780e75984	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fertaric acid 20V, Negative-QTOF	splash10-005l-3950000000-9b4cc92a910ad49e86d1	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fertaric acid 40V, Negative-QTOF	splash10-004i-3920000000-48689ca2a662e37793bc	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fertaric acid 10V, Positive-QTOF	splash10-057i-0593000000-f0ac0be05076bb8d1f77	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fertaric acid 20V, Positive-QTOF	splash10-0002-0900000000-cc00cc03df657a19b0c8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fertaric acid 40V, Positive-QTOF	splash10-0002-1900000000-06abf9c57bb9f9b40c59	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fertaric acid 10V, Negative-QTOF	splash10-01tl-5891000000-98d13872aa3768032c04	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fertaric acid 20V, Negative-QTOF	splash10-0kbr-2920000000-ffa7904c5e9666e3bbe9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fertaric acid 40V, Negative-QTOF	splash10-0gzm-3900000000-31b118ca436a9e087af9	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

Not Available

KNApSAcK ID

C00055851

Chemspider ID

20058463

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Fertaric acid

METLIN ID

Not Available

PubChem Compound

22298372

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

Not Available

Showing metabocard for Fertaric acid (HMDB0029199)

MOL for HMDB0029199 (Fertaric acid)

3D MOL for HMDB0029199 (Fertaric acid)

3D SDF for HMDB0029199 (Fertaric acid)

3D-SDF for HMDB0029199 (Fertaric acid)

PDB for HMDB0029199 (Fertaric acid)

3D PDB for HMDB0029199 (Fertaric acid)

SMILES for HMDB0029199 (Fertaric acid)

INCHI for HMDB0029199 (Fertaric acid)

Structure for HMDB0029199 (Fertaric acid)

3D Structure for HMDB0029199 (Fertaric acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra