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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:30:45 UTC

Update Date

2022-03-07 02:52:11 UTC

HMDB ID

HMDB0029496

Secondary Accession Numbers

HMDB29496

Metabolite Identification

Common Name

Fukiic acid

Description

Fukiic acid, also known as fukiate, belongs to the class of organic compounds known as phenylpropanoic acids. Phenylpropanoic acids are compounds with a structure containing a benzene ring conjugated to a propanoic acid. Based on a literature review a significant number of articles have been published on Fukiic acid.

Structure

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

HMDB0029496
     RDKit          3D
Fukiic acid
 31 31  0  0  0  0  0  0  0  0999 V2000
   -3.0751    1.9017    0.9344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0477    1.4081   -0.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1405    2.2677   -1.2965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9189   -0.0609   -0.3917 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9140   -0.3371   -1.7459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5464   -0.4395    0.2005 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6591   -0.1231    1.5596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5700    0.4152   -0.5186 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8237    0.2818   -0.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3106    1.0914    0.8384 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6148    1.0542    1.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4915    0.1936    0.6649 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8034    0.1617    1.0883 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0389   -0.6269   -0.3451 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9271   -1.5195   -0.9632 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7255   -0.5832   -0.7568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4023   -1.8714   -0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2871   -2.3601   -1.1462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3916   -2.7182    1.0871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9156    3.2335   -1.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7204   -0.6019    0.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8015    0.4676   -2.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1537   -0.7206    2.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6864    0.2050   -1.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8855    1.4735   -0.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6601    1.8113    1.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9548    1.7188    2.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1389    0.7483    1.8145 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8836   -1.5575   -0.6698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3551   -1.2102   -1.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6120   -3.7036    1.0566 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
  4  6  1  0
  6  7  1  1
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  2  0
  6 17  1  0
 17 18  2  0
 17 19  1  0
 16  9  1  0
  3 20  1  0
  4 21  1  1
  5 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
 10 26  1  0
 11 27  1  0
 13 28  1  0
 15 29  1  0
 16 30  1  0
 19 31  1  0
M  END


  Mrv0541 02241221192D          

 19 19  0  0  1  0            999 V2000
   -0.7145   -0.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520   -1.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1270   -2.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480    0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355    0.7954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730    0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5855    0.7954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5855   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730   -1.3480    0.0000 C   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  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  6 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 12 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029496

> <DATABASE_NAME>
hmdb

> <SMILES>
O[C@H](C(O)=O)[C@](O)(CC1=CC(O)=C(O)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H12O8/c12-6-2-1-5(3-7(6)13)4-11(19,10(17)18)8(14)9(15)16/h1-3,8,12-14,19H,4H2,(H,15,16)(H,17,18)/t8-,11-/m1/s1

> <INCHI_KEY>
PHFSBARLASYIFM-LDYMZIIASA-N

> <FORMULA>
C11H12O8

> <MOLECULAR_WEIGHT>
272.2082

> <EXACT_MASS>
272.05321736

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
23.853115389459724

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3S)-2-[(3,4-dihydroxyphenyl)methyl]-2,3-dihydroxybutanedioic acid

> <ALOGPS_LOGP>
0.48

> <JCHEM_LOGP>
-0.34683827833333347

> <ALOGPS_LOGS>
-1.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.478309639175053

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.993995451018399

> <JCHEM_PKA_STRONGEST_BASIC>
-4.3986610823586405

> <JCHEM_POLAR_SURFACE_AREA>
155.52

> <JCHEM_REFRACTIVITY>
59.50750000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.20e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S)-2-[(3,4-dihydroxyphenyl)methyl]-2,3-dihydroxybutanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029496
     RDKit          3D
Fukiic acid
 31 31  0  0  0  0  0  0  0  0999 V2000
   -3.0751    1.9017    0.9344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0477    1.4081   -0.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1405    2.2677   -1.2965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9189   -0.0609   -0.3917 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9140   -0.3371   -1.7459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5464   -0.4395    0.2005 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6591   -0.1231    1.5596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5700    0.4152   -0.5186 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8237    0.2818   -0.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3106    1.0914    0.8384 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6148    1.0542    1.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4915    0.1936    0.6649 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8034    0.1617    1.0883 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0389   -0.6269   -0.3451 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9271   -1.5195   -0.9632 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7255   -0.5832   -0.7568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4023   -1.8714   -0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2871   -2.3601   -1.1462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3916   -2.7182    1.0871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9156    3.2335   -1.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7204   -0.6019    0.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8015    0.4676   -2.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1537   -0.7206    2.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6864    0.2050   -1.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8855    1.4735   -0.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6601    1.8113    1.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9548    1.7188    2.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1389    0.7483    1.8145 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8836   -1.5575   -0.6698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3551   -1.2102   -1.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6120   -3.7036    1.0566 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
  4  6  1  0
  6  7  1  1
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  2  0
  6 17  1  0
 17 18  2  0
 17 19  1  0
 16  9  1  0
  3 20  1  0
  4 21  1  1
  5 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
 10 26  1  0
 11 27  1  0
 13 28  1  0
 15 29  1  0
 16 30  1  0
 19 31  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      -1.334  -1.183   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -2.104  -2.516   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -3.644  -2.516   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -1.334  -3.850   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -2.104  -5.184   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.206  -3.850   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.206  -2.310   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.206  -5.390   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.540  -6.160   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -1.127  -6.160   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.746  -3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.516  -2.516   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.746  -1.183   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.516   0.151   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.746   1.485   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       4.056   0.151   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       4.826   1.485   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       4.826  -1.183   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.056  -2.516   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8   11                                             
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    6   12                                                       
CONECT   12   11   13   19                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   12                                                       
MASTER        0    0    0    0    0    0    0    0   19    0   38    0
END

COMPND    HMDB0029496
HETATM    1  O1  UNL     1      -3.075   1.902   0.934  1.00  0.00           O  
HETATM    2  C1  UNL     1      -3.048   1.408  -0.211  1.00  0.00           C  
HETATM    3  O2  UNL     1      -3.140   2.268  -1.297  1.00  0.00           O  
HETATM    4  C2  UNL     1      -2.919  -0.061  -0.392  1.00  0.00           C  
HETATM    5  O3  UNL     1      -2.914  -0.337  -1.746  1.00  0.00           O  
HETATM    6  C3  UNL     1      -1.546  -0.439   0.200  1.00  0.00           C  
HETATM    7  O4  UNL     1      -1.659  -0.123   1.560  1.00  0.00           O  
HETATM    8  C4  UNL     1      -0.570   0.415  -0.519  1.00  0.00           C  
HETATM    9  C5  UNL     1       0.824   0.282  -0.172  1.00  0.00           C  
HETATM   10  C6  UNL     1       1.311   1.091   0.838  1.00  0.00           C  
HETATM   11  C7  UNL     1       2.615   1.054   1.254  1.00  0.00           C  
HETATM   12  C8  UNL     1       3.492   0.194   0.665  1.00  0.00           C  
HETATM   13  O5  UNL     1       4.803   0.162   1.088  1.00  0.00           O  
HETATM   14  C9  UNL     1       3.039  -0.627  -0.345  1.00  0.00           C  
HETATM   15  O6  UNL     1       3.927  -1.519  -0.963  1.00  0.00           O  
HETATM   16  C10 UNL     1       1.725  -0.583  -0.757  1.00  0.00           C  
HETATM   17  C11 UNL     1      -1.402  -1.871  -0.003  1.00  0.00           C  
HETATM   18  O7  UNL     1      -1.287  -2.360  -1.146  1.00  0.00           O  
HETATM   19  O8  UNL     1      -1.392  -2.718   1.087  1.00  0.00           O  
HETATM   20  H1  UNL     1      -2.916   3.234  -1.276  1.00  0.00           H  
HETATM   21  H2  UNL     1      -3.720  -0.602   0.148  1.00  0.00           H  
HETATM   22  H3  UNL     1      -2.802   0.468  -2.302  1.00  0.00           H  
HETATM   23  H4  UNL     1      -1.154  -0.721   2.138  1.00  0.00           H  
HETATM   24  H5  UNL     1      -0.686   0.205  -1.615  1.00  0.00           H  
HETATM   25  H6  UNL     1      -0.886   1.473  -0.396  1.00  0.00           H  
HETATM   26  H7  UNL     1       0.660   1.811   1.360  1.00  0.00           H  
HETATM   27  H8  UNL     1       2.955   1.719   2.063  1.00  0.00           H  
HETATM   28  H9  UNL     1       5.139   0.748   1.814  1.00  0.00           H  
HETATM   29  H10 UNL     1       4.884  -1.558  -0.670  1.00  0.00           H  
HETATM   30  H11 UNL     1       1.355  -1.210  -1.537  1.00  0.00           H  
HETATM   31  H12 UNL     1      -1.612  -3.704   1.057  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   20
CONECT    4    5    6   21
CONECT    5   22
CONECT    6    7    8   17
CONECT    7   23
CONECT    8    9   24   25
CONECT    9   10   10   16
CONECT   10   11   26
CONECT   11   12   12   27
CONECT   12   13   14
CONECT   13   28
CONECT   14   15   16   16
CONECT   15   29
CONECT   16   30
CONECT   17   18   18   19
CONECT   19   31
END

HMDB0029496
     RDKit          3D
Fukiic acid
 31 31  0  0  0  0  0  0  0  0999 V2000
   -3.0751    1.9017    0.9344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0477    1.4081   -0.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1405    2.2677   -1.2965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9189   -0.0609   -0.3917 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9140   -0.3371   -1.7459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5464   -0.4395    0.2005 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6591   -0.1231    1.5596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5700    0.4152   -0.5186 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8237    0.2818   -0.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3106    1.0914    0.8384 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6148    1.0542    1.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4915    0.1936    0.6649 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8034    0.1617    1.0883 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0389   -0.6269   -0.3451 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9271   -1.5195   -0.9632 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7255   -0.5832   -0.7568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4023   -1.8714   -0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2871   -2.3601   -1.1462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3916   -2.7182    1.0871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9156    3.2335   -1.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7204   -0.6019    0.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8015    0.4676   -2.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1537   -0.7206    2.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6864    0.2050   -1.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8855    1.4735   -0.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6601    1.8113    1.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9548    1.7188    2.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1389    0.7483    1.8145 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8836   -1.5575   -0.6698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3551   -1.2102   -1.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6120   -3.7036    1.0566 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
  4  6  1  0
  6  7  1  1
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  2  0
  6 17  1  0
 17 18  2  0
 17 19  1  0
 16  9  1  0
  3 20  1  0
  4 21  1  1
  5 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
 10 26  1  0
 11 27  1  0
 13 28  1  0
 15 29  1  0
 16 30  1  0
 19 31  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Fukiate	Generator
2-[(3,4-Dihydroxyphenyl)methyl]-2,3-dihydroxybutanedioic acid, 9ci	HMDB
3,4-Dihydroxybenzyltartaric acid	HMDB
(2R,3S)-2-[(3,4-Dihydroxyphenyl)methyl]-2,3-dihydroxybutanedioate	HMDB
Fukiic acid	MeSH

Chemical Formula

C₁₁H₁₂O₈

Average Molecular Weight

272.2082

Monoisotopic Molecular Weight

272.05321736

IUPAC Name

(2R,3S)-2-[(3,4-dihydroxyphenyl)methyl]-2,3-dihydroxybutanedioic acid

Traditional Name

(2R,3S)-2-[(3,4-dihydroxyphenyl)methyl]-2,3-dihydroxybutanedioic acid

CAS Registry Number

35388-56-8

SMILES

O[C@H](C(O)=O)[C@](O)(CC1=CC(O)=C(O)C=C1)C(O)=O

InChI Identifier

InChI=1S/C11H12O8/c12-6-2-1-5(3-7(6)13)4-11(19,10(17)18)8(14)9(15)16/h1-3,8,12-14,19H,4H2,(H,15,16)(H,17,18)/t8-,11-/m1/s1

InChI Key

PHFSBARLASYIFM-LDYMZIIASA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpropanoic acids. Phenylpropanoic acids are compounds with a structure containing a benzene ring conjugated to a propanoic acid.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Phenylpropanoic acids

Sub Class

Not Available

Direct Parent

Phenylpropanoic acids

Alternative Parents

Substituents

3-phenylpropanoic-acid
Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Beta-hydroxy acid
Sugar acid
Phenol
Alpha-hydroxy acid
Monocyclic benzene moiety
Benzenoid
Dicarboxylic acid or derivatives
Hydroxy acid
Monosaccharide
Tertiary alcohol
Secondary alcohol
1,2-diol
Carboxylic acid
Carboxylic acid derivative
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0029496)
Cytoplasm (HMDB: HMDB0029496)

Extracellular (HMDB: HMDB0029496)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029496)

Source

Endogenous

Endogenous (HMDB: HMDB0029496)

Plant

Plant (HMDB: HMDB0029496)

Exogenous

Food

Food (HMDB: HMDB0029496)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Process

Not Available

Role

Not Available

Physical Properties

State

Liquid

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	22 g/L	ALOGPS
logP	0.48	ALOGPS
logP	-0.35	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	2.99	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	155.52 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	59.51 m³·mol⁻¹	ChemAxon
Polarizability	23.85 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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
DarkChem	[M+H]+	162.254	31661259
DarkChem	[M-H]-	159.319	31661259
DeepCCS	[M+H]+	157.85	30932474
DeepCCS	[M-H]-	155.463	30932474
DeepCCS	[M-2H]-	188.535	30932474
DeepCCS	[M+Na]+	163.915	30932474
AllCCS	[M+H]+	159.4	32859911
AllCCS	[M+H-H2O]+	155.9	32859911
AllCCS	[M+NH4]+	162.6	32859911
AllCCS	[M+Na]+	163.6	32859911
AllCCS	[M-H]-	155.7	32859911
AllCCS	[M+Na-2H]-	155.7	32859911
AllCCS	[M+HCOO]-	155.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Fukiic acid	O[C@H](C(O)=O)[C@](O)(CC1=CC(O)=C(O)C=C1)C(O)=O	4048.8	Standard polar	33892256
Fukiic acid	O[C@H](C(O)=O)[C@](O)(CC1=CC(O)=C(O)C=C1)C(O)=O	2244.0	Standard non polar	33892256
Fukiic acid	O[C@H](C(O)=O)[C@](O)(CC1=CC(O)=C(O)C=C1)C(O)=O	2359.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Fukiic acid,1TMS,isomer #1	C[Si](C)(C)O[C@H](C(=O)O)[C@](O)(CC1=CC=C(O)C(O)=C1)C(=O)O	2535.2	Semi standard non polar	33892256
Fukiic acid,1TMS,isomer #2	C[Si](C)(C)OC(=O)[C@@H](O)[C@](O)(CC1=CC=C(O)C(O)=C1)C(=O)O	2505.1	Semi standard non polar	33892256
Fukiic acid,1TMS,isomer #3	C[Si](C)(C)O[C@@](CC1=CC=C(O)C(O)=C1)(C(=O)O)[C@H](O)C(=O)O	2557.6	Semi standard non polar	33892256
Fukiic acid,1TMS,isomer #4	C[Si](C)(C)OC1=CC(C[C@](O)(C(=O)O)[C@H](O)C(=O)O)=CC=C1O	2445.5	Semi standard non polar	33892256
Fukiic acid,1TMS,isomer #5	C[Si](C)(C)OC1=CC=C(C[C@](O)(C(=O)O)[C@H](O)C(=O)O)C=C1O	2449.0	Semi standard non polar	33892256
Fukiic acid,1TMS,isomer #6	C[Si](C)(C)OC(=O)[C@@](O)(CC1=CC=C(O)C(O)=C1)[C@H](O)C(=O)O	2512.2	Semi standard non polar	33892256
Fukiic acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)[C@@H](O[Si](C)(C)C)[C@](O)(CC1=CC=C(O)C(O)=C1)C(=O)O	2499.5	Semi standard non polar	33892256
Fukiic acid,2TMS,isomer #10	C[Si](C)(C)OC1=CC=C(C[C@](O[Si](C)(C)C)(C(=O)O)[C@H](O)C(=O)O)C=C1O	2468.0	Semi standard non polar	33892256
Fukiic acid,2TMS,isomer #11	C[Si](C)(C)OC1=CC(C[C@](O[Si](C)(C)C)(C(=O)O)[C@H](O)C(=O)O)=CC=C1O	2449.8	Semi standard non polar	33892256
Fukiic acid,2TMS,isomer #12	C[Si](C)(C)OC(=O)[C@](CC1=CC=C(O)C(O)=C1)(O[Si](C)(C)C)[C@H](O)C(=O)O	2506.2	Semi standard non polar	33892256
Fukiic acid,2TMS,isomer #13	C[Si](C)(C)OC(=O)[C@@](O)(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)[C@H](O)C(=O)O	2399.9	Semi standard non polar	33892256
Fukiic acid,2TMS,isomer #14	C[Si](C)(C)OC1=CC=C(C[C@](O)(C(=O)O)[C@H](O)C(=O)O)C=C1O[Si](C)(C)C	2440.2	Semi standard non polar	33892256
Fukiic acid,2TMS,isomer #15	C[Si](C)(C)OC(=O)[C@@](O)(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)[C@H](O)C(=O)O	2413.8	Semi standard non polar	33892256
Fukiic acid,2TMS,isomer #2	C[Si](C)(C)O[C@H](C(=O)O)[C@@](CC1=CC=C(O)C(O)=C1)(O[Si](C)(C)C)C(=O)O	2547.0	Semi standard non polar	33892256
Fukiic acid,2TMS,isomer #3	C[Si](C)(C)OC1=CC=C(C[C@](O)(C(=O)O)[C@H](O[Si](C)(C)C)C(=O)O)C=C1O	2437.4	Semi standard non polar	33892256
Fukiic acid,2TMS,isomer #4	C[Si](C)(C)OC1=CC(C[C@](O)(C(=O)O)[C@H](O[Si](C)(C)C)C(=O)O)=CC=C1O	2420.3	Semi standard non polar	33892256
Fukiic acid,2TMS,isomer #5	C[Si](C)(C)OC(=O)[C@@](O)(CC1=CC=C(O)C(O)=C1)[C@H](O[Si](C)(C)C)C(=O)O	2495.4	Semi standard non polar	33892256
Fukiic acid,2TMS,isomer #6	C[Si](C)(C)OC(=O)[C@@H](O)[C@@](CC1=CC=C(O)C(O)=C1)(O[Si](C)(C)C)C(=O)O	2533.6	Semi standard non polar	33892256
Fukiic acid,2TMS,isomer #7	C[Si](C)(C)OC(=O)[C@@H](O)[C@](O)(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)C(=O)O	2407.2	Semi standard non polar	33892256
Fukiic acid,2TMS,isomer #8	C[Si](C)(C)OC(=O)[C@@H](O)[C@](O)(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)C(=O)O	2390.8	Semi standard non polar	33892256
Fukiic acid,2TMS,isomer #9	C[Si](C)(C)OC(=O)[C@@H](O)[C@](O)(CC1=CC=C(O)C(O)=C1)C(=O)O[Si](C)(C)C	2485.2	Semi standard non polar	33892256
Fukiic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)[C@@H](O[Si](C)(C)C)[C@@](CC1=CC=C(O)C(O)=C1)(O[Si](C)(C)C)C(=O)O	2499.4	Semi standard non polar	33892256
Fukiic acid,3TMS,isomer #10	C[Si](C)(C)OC(=O)[C@@](O)(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)[C@H](O[Si](C)(C)C)C(=O)O	2386.0	Semi standard non polar	33892256
Fukiic acid,3TMS,isomer #11	C[Si](C)(C)OC(=O)[C@@H](O)[C@@](CC1=CC=C(O[Si](C)(C)C)C(O)=C1)(O[Si](C)(C)C)C(=O)O	2443.5	Semi standard non polar	33892256
Fukiic acid,3TMS,isomer #12	C[Si](C)(C)OC(=O)[C@@H](O)[C@@](CC1=CC=C(O)C(O[Si](C)(C)C)=C1)(O[Si](C)(C)C)C(=O)O	2423.6	Semi standard non polar	33892256
Fukiic acid,3TMS,isomer #13	C[Si](C)(C)OC(=O)[C@@H](O)[C@@](CC1=CC=C(O)C(O)=C1)(O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2445.5	Semi standard non polar	33892256
Fukiic acid,3TMS,isomer #14	C[Si](C)(C)OC(=O)[C@@H](O)[C@](O)(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)O	2378.9	Semi standard non polar	33892256
Fukiic acid,3TMS,isomer #15	C[Si](C)(C)OC(=O)[C@@H](O)[C@](O)(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)C(=O)O[Si](C)(C)C	2402.3	Semi standard non polar	33892256
Fukiic acid,3TMS,isomer #16	C[Si](C)(C)OC(=O)[C@@H](O)[C@](O)(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C	2389.7	Semi standard non polar	33892256
Fukiic acid,3TMS,isomer #17	C[Si](C)(C)OC(=O)[C@](CC1=CC=C(O[Si](C)(C)C)C(O)=C1)(O[Si](C)(C)C)[C@H](O)C(=O)O	2417.3	Semi standard non polar	33892256
Fukiic acid,3TMS,isomer #18	C[Si](C)(C)OC1=CC=C(C[C@](O[Si](C)(C)C)(C(=O)O)[C@H](O)C(=O)O)C=C1O[Si](C)(C)C	2430.0	Semi standard non polar	33892256
Fukiic acid,3TMS,isomer #19	C[Si](C)(C)OC(=O)[C@](CC1=CC=C(O)C(O[Si](C)(C)C)=C1)(O[Si](C)(C)C)[C@H](O)C(=O)O	2406.9	Semi standard non polar	33892256
Fukiic acid,3TMS,isomer #2	C[Si](C)(C)OC(=O)[C@@H](O[Si](C)(C)C)[C@](O)(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)C(=O)O	2399.0	Semi standard non polar	33892256
Fukiic acid,3TMS,isomer #20	C[Si](C)(C)OC(=O)[C@@](O)(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)[C@H](O)C(=O)O	2386.4	Semi standard non polar	33892256
Fukiic acid,3TMS,isomer #3	C[Si](C)(C)OC(=O)[C@@H](O[Si](C)(C)C)[C@](O)(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)C(=O)O	2388.0	Semi standard non polar	33892256
Fukiic acid,3TMS,isomer #4	C[Si](C)(C)OC(=O)[C@@H](O[Si](C)(C)C)[C@](O)(CC1=CC=C(O)C(O)=C1)C(=O)O[Si](C)(C)C	2434.3	Semi standard non polar	33892256
Fukiic acid,3TMS,isomer #5	C[Si](C)(C)OC1=CC=C(C[C@](O[Si](C)(C)C)(C(=O)O)[C@H](O[Si](C)(C)C)C(=O)O)C=C1O	2446.2	Semi standard non polar	33892256
Fukiic acid,3TMS,isomer #6	C[Si](C)(C)OC1=CC(C[C@](O[Si](C)(C)C)(C(=O)O)[C@H](O[Si](C)(C)C)C(=O)O)=CC=C1O	2437.3	Semi standard non polar	33892256
Fukiic acid,3TMS,isomer #7	C[Si](C)(C)OC(=O)[C@](CC1=CC=C(O)C(O)=C1)(O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C(=O)O	2461.1	Semi standard non polar	33892256
Fukiic acid,3TMS,isomer #8	C[Si](C)(C)OC(=O)[C@@](O)(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)[C@H](O[Si](C)(C)C)C(=O)O	2401.5	Semi standard non polar	33892256
Fukiic acid,3TMS,isomer #9	C[Si](C)(C)OC1=CC=C(C[C@](O)(C(=O)O)[C@H](O[Si](C)(C)C)C(=O)O)C=C1O[Si](C)(C)C	2414.7	Semi standard non polar	33892256
Fukiic acid,4TMS,isomer #1	C[Si](C)(C)OC(=O)[C@@H](O[Si](C)(C)C)[C@@](CC1=CC=C(O[Si](C)(C)C)C(O)=C1)(O[Si](C)(C)C)C(=O)O	2440.6	Semi standard non polar	33892256
Fukiic acid,4TMS,isomer #10	C[Si](C)(C)OC(=O)[C@@](O)(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)[C@H](O[Si](C)(C)C)C(=O)O	2400.9	Semi standard non polar	33892256
Fukiic acid,4TMS,isomer #11	C[Si](C)(C)OC(=O)[C@@H](O)[C@@](CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)(O[Si](C)(C)C)C(=O)O	2442.5	Semi standard non polar	33892256
Fukiic acid,4TMS,isomer #12	C[Si](C)(C)OC(=O)[C@@H](O)[C@@](CC1=CC=C(O[Si](C)(C)C)C(O)=C1)(O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2428.2	Semi standard non polar	33892256
Fukiic acid,4TMS,isomer #13	C[Si](C)(C)OC(=O)[C@@H](O)[C@@](CC1=CC=C(O)C(O[Si](C)(C)C)=C1)(O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2417.3	Semi standard non polar	33892256
Fukiic acid,4TMS,isomer #14	C[Si](C)(C)OC(=O)[C@@H](O)[C@](O)(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C	2415.0	Semi standard non polar	33892256
Fukiic acid,4TMS,isomer #15	C[Si](C)(C)OC(=O)[C@](CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)(O[Si](C)(C)C)[C@H](O)C(=O)O	2417.8	Semi standard non polar	33892256
Fukiic acid,4TMS,isomer #2	C[Si](C)(C)OC(=O)[C@@H](O[Si](C)(C)C)[C@@](CC1=CC=C(O)C(O[Si](C)(C)C)=C1)(O[Si](C)(C)C)C(=O)O	2428.6	Semi standard non polar	33892256
Fukiic acid,4TMS,isomer #3	C[Si](C)(C)OC(=O)[C@@H](O[Si](C)(C)C)[C@@](CC1=CC=C(O)C(O)=C1)(O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2425.5	Semi standard non polar	33892256
Fukiic acid,4TMS,isomer #4	C[Si](C)(C)OC(=O)[C@@H](O[Si](C)(C)C)[C@](O)(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)O	2420.6	Semi standard non polar	33892256
Fukiic acid,4TMS,isomer #5	C[Si](C)(C)OC(=O)[C@@H](O[Si](C)(C)C)[C@](O)(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)C(=O)O[Si](C)(C)C	2422.3	Semi standard non polar	33892256
Fukiic acid,4TMS,isomer #6	C[Si](C)(C)OC(=O)[C@@H](O[Si](C)(C)C)[C@](O)(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C	2417.5	Semi standard non polar	33892256
Fukiic acid,4TMS,isomer #7	C[Si](C)(C)OC(=O)[C@](CC1=CC=C(O[Si](C)(C)C)C(O)=C1)(O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C(=O)O	2408.0	Semi standard non polar	33892256
Fukiic acid,4TMS,isomer #8	C[Si](C)(C)OC1=CC=C(C[C@](O[Si](C)(C)C)(C(=O)O)[C@H](O[Si](C)(C)C)C(=O)O)C=C1O[Si](C)(C)C	2462.2	Semi standard non polar	33892256
Fukiic acid,4TMS,isomer #9	C[Si](C)(C)OC(=O)[C@](CC1=CC=C(O)C(O[Si](C)(C)C)=C1)(O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C(=O)O	2398.9	Semi standard non polar	33892256
Fukiic acid,5TMS,isomer #1	C[Si](C)(C)OC(=O)[C@@H](O[Si](C)(C)C)[C@@](CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)(O[Si](C)(C)C)C(=O)O	2476.6	Semi standard non polar	33892256
Fukiic acid,5TMS,isomer #2	C[Si](C)(C)OC(=O)[C@@H](O[Si](C)(C)C)[C@@](CC1=CC=C(O[Si](C)(C)C)C(O)=C1)(O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2461.8	Semi standard non polar	33892256
Fukiic acid,5TMS,isomer #3	C[Si](C)(C)OC(=O)[C@@H](O[Si](C)(C)C)[C@@](CC1=CC=C(O)C(O[Si](C)(C)C)=C1)(O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2456.3	Semi standard non polar	33892256
Fukiic acid,5TMS,isomer #4	C[Si](C)(C)OC(=O)[C@@H](O[Si](C)(C)C)[C@](O)(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C	2458.4	Semi standard non polar	33892256
Fukiic acid,5TMS,isomer #5	C[Si](C)(C)OC(=O)[C@](CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)(O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C(=O)O	2453.2	Semi standard non polar	33892256
Fukiic acid,5TMS,isomer #6	C[Si](C)(C)OC(=O)[C@@H](O)[C@@](CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)(O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2458.8	Semi standard non polar	33892256
Fukiic acid,6TMS,isomer #1	C[Si](C)(C)OC(=O)[C@@H](O[Si](C)(C)C)[C@@](CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)(O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2504.7	Semi standard non polar	33892256
Fukiic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H](C(=O)O)[C@](O)(CC1=CC=C(O)C(O)=C1)C(=O)O	2788.1	Semi standard non polar	33892256
Fukiic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](O)[C@](O)(CC1=CC=C(O)C(O)=C1)C(=O)O	2794.7	Semi standard non polar	33892256
Fukiic acid,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@@](CC1=CC=C(O)C(O)=C1)(C(=O)O)[C@H](O)C(=O)O	2800.4	Semi standard non polar	33892256
Fukiic acid,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(C[C@](O)(C(=O)O)[C@H](O)C(=O)O)=CC=C1O	2734.5	Semi standard non polar	33892256
Fukiic acid,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C(C[C@](O)(C(=O)O)[C@H](O)C(=O)O)C=C1O	2737.2	Semi standard non polar	33892256
Fukiic acid,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)[C@@](O)(CC1=CC=C(O)C(O)=C1)[C@H](O)C(=O)O	2810.8	Semi standard non polar	33892256
Fukiic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@](O)(CC1=CC=C(O)C(O)=C1)C(=O)O	2971.5	Semi standard non polar	33892256
Fukiic acid,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC=C(C[C@](O[Si](C)(C)C(C)(C)C)(C(=O)O)[C@H](O)C(=O)O)C=C1O	2952.3	Semi standard non polar	33892256
Fukiic acid,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC(C[C@](O[Si](C)(C)C(C)(C)C)(C(=O)O)[C@H](O)C(=O)O)=CC=C1O	2949.1	Semi standard non polar	33892256
Fukiic acid,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)[C@](CC1=CC=C(O)C(O)=C1)(O[Si](C)(C)C(C)(C)C)[C@H](O)C(=O)O	2967.1	Semi standard non polar	33892256
Fukiic acid,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)[C@@](O)(CC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)[C@H](O)C(=O)O	2955.6	Semi standard non polar	33892256
Fukiic acid,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC=C(C[C@](O)(C(=O)O)[C@H](O)C(=O)O)C=C1O[Si](C)(C)C(C)(C)C	2899.4	Semi standard non polar	33892256
Fukiic acid,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)[C@@](O)(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)[C@H](O)C(=O)O	2965.9	Semi standard non polar	33892256
Fukiic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@H](C(=O)O)[C@@](CC1=CC=C(O)C(O)=C1)(O[Si](C)(C)C(C)(C)C)C(=O)O	2979.0	Semi standard non polar	33892256
Fukiic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(C[C@](O)(C(=O)O)[C@H](O[Si](C)(C)C(C)(C)C)C(=O)O)C=C1O	2925.6	Semi standard non polar	33892256
Fukiic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(C[C@](O)(C(=O)O)[C@H](O[Si](C)(C)C(C)(C)C)C(=O)O)=CC=C1O	2919.8	Semi standard non polar	33892256
Fukiic acid,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@@](O)(CC1=CC=C(O)C(O)=C1)[C@H](O[Si](C)(C)C(C)(C)C)C(=O)O	2967.3	Semi standard non polar	33892256
Fukiic acid,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](O)[C@@](CC1=CC=C(O)C(O)=C1)(O[Si](C)(C)C(C)(C)C)C(=O)O	2993.7	Semi standard non polar	33892256
Fukiic acid,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](O)[C@](O)(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)C(=O)O	2947.9	Semi standard non polar	33892256
Fukiic acid,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](O)[C@](O)(CC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)C(=O)O	2932.6	Semi standard non polar	33892256
Fukiic acid,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](O)[C@](O)(CC1=CC=C(O)C(O)=C1)C(=O)O[Si](C)(C)C(C)(C)C	2982.8	Semi standard non polar	33892256
Fukiic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@](CC1=CC=C(O)C(O)=C1)(O[Si](C)(C)C(C)(C)C)C(=O)O	3159.6	Semi standard non polar	33892256
Fukiic acid,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)[C@@](O)(CC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)[C@H](O[Si](C)(C)C(C)(C)C)C(=O)O	3164.9	Semi standard non polar	33892256
Fukiic acid,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](O)[C@@](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)(O[Si](C)(C)C(C)(C)C)C(=O)O	3206.6	Semi standard non polar	33892256
Fukiic acid,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](O)[C@@](CC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)(O[Si](C)(C)C(C)(C)C)C(=O)O	3187.0	Semi standard non polar	33892256
Fukiic acid,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](O)[C@@](CC1=CC=C(O)C(O)=C1)(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3143.1	Semi standard non polar	33892256
Fukiic acid,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](O)[C@](O)(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)C(=O)O	3133.4	Semi standard non polar	33892256
Fukiic acid,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](O)[C@](O)(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)C(=O)O[Si](C)(C)C(C)(C)C	3188.8	Semi standard non polar	33892256
Fukiic acid,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](O)[C@](O)(CC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)C(=O)O[Si](C)(C)C(C)(C)C	3161.2	Semi standard non polar	33892256
Fukiic acid,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC(=O)[C@](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)(O[Si](C)(C)C(C)(C)C)[C@H](O)C(=O)O	3154.9	Semi standard non polar	33892256
Fukiic acid,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=CC=C(C[C@](O[Si](C)(C)C(C)(C)C)(C(=O)O)[C@H](O)C(=O)O)C=C1O[Si](C)(C)C(C)(C)C	3154.3	Semi standard non polar	33892256
Fukiic acid,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC(=O)[C@](CC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)(O[Si](C)(C)C(C)(C)C)[C@H](O)C(=O)O	3146.1	Semi standard non polar	33892256
Fukiic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@](O)(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)C(=O)O	3163.9	Semi standard non polar	33892256
Fukiic acid,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC(=O)[C@@](O)(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)[C@H](O)C(=O)O	3127.6	Semi standard non polar	33892256
Fukiic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@](O)(CC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)C(=O)O	3143.4	Semi standard non polar	33892256
Fukiic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@](O)(CC1=CC=C(O)C(O)=C1)C(=O)O[Si](C)(C)C(C)(C)C	3118.2	Semi standard non polar	33892256
Fukiic acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C(C[C@](O[Si](C)(C)C(C)(C)C)(C(=O)O)[C@H](O[Si](C)(C)C(C)(C)C)C(=O)O)C=C1O	3171.3	Semi standard non polar	33892256
Fukiic acid,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC(C[C@](O[Si](C)(C)C(C)(C)C)(C(=O)O)[C@H](O[Si](C)(C)C(C)(C)C)C(=O)O)=CC=C1O	3164.2	Semi standard non polar	33892256
Fukiic acid,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)[C@](CC1=CC=C(O)C(O)=C1)(O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C(=O)O	3137.9	Semi standard non polar	33892256
Fukiic acid,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@@](O)(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)[C@H](O[Si](C)(C)C(C)(C)C)C(=O)O	3179.4	Semi standard non polar	33892256
Fukiic acid,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC=C(C[C@](O)(C(=O)O)[C@H](O[Si](C)(C)C(C)(C)C)C(=O)O)C=C1O[Si](C)(C)C(C)(C)C	3124.2	Semi standard non polar	33892256
Fukiic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)(O[Si](C)(C)C(C)(C)C)C(=O)O	3377.3	Semi standard non polar	33892256
Fukiic acid,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)[C@@](O)(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)[C@H](O[Si](C)(C)C(C)(C)C)C(=O)O	3354.7	Semi standard non polar	33892256
Fukiic acid,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](O)[C@@](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)(O[Si](C)(C)C(C)(C)C)C(=O)O	3388.0	Semi standard non polar	33892256
Fukiic acid,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](O)[C@@](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3355.2	Semi standard non polar	33892256
Fukiic acid,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](O)[C@@](CC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3331.0	Semi standard non polar	33892256
Fukiic acid,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](O)[C@](O)(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)C(=O)O[Si](C)(C)C(C)(C)C	3353.8	Semi standard non polar	33892256
Fukiic acid,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)[C@](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)(O[Si](C)(C)C(C)(C)C)[C@H](O)C(=O)O	3331.0	Semi standard non polar	33892256
Fukiic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@](CC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)(O[Si](C)(C)C(C)(C)C)C(=O)O	3361.6	Semi standard non polar	33892256
Fukiic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@](CC1=CC=C(O)C(O)=C1)(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3282.0	Semi standard non polar	33892256
Fukiic acid,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@](O)(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)C(=O)O	3340.7	Semi standard non polar	33892256
Fukiic acid,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@](O)(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)C(=O)O[Si](C)(C)C(C)(C)C	3350.4	Semi standard non polar	33892256
Fukiic acid,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@](O)(CC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)C(=O)O[Si](C)(C)C(C)(C)C	3322.7	Semi standard non polar	33892256
Fukiic acid,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)[C@](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)(O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C(=O)O	3367.8	Semi standard non polar	33892256
Fukiic acid,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC=C(C[C@](O[Si](C)(C)C(C)(C)C)(C(=O)O)[C@H](O[Si](C)(C)C(C)(C)C)C(=O)O)C=C1O[Si](C)(C)C(C)(C)C	3367.7	Semi standard non polar	33892256
Fukiic acid,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)[C@](CC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)(O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C(=O)O	3350.3	Semi standard non polar	33892256
Fukiic acid,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)(O[Si](C)(C)C(C)(C)C)C(=O)O	3538.7	Semi standard non polar	33892256
Fukiic acid,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3532.8	Semi standard non polar	33892256
Fukiic acid,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@](CC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3516.1	Semi standard non polar	33892256
Fukiic acid,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@](O)(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)C(=O)O[Si](C)(C)C(C)(C)C	3517.6	Semi standard non polar	33892256
Fukiic acid,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)(O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C(=O)O	3527.4	Semi standard non polar	33892256
Fukiic acid,5TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](O)[C@@](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3524.1	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 - Fukiic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-006t-2920000000-7f9cf28adb9fbe1263a4	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fukiic acid GC-MS (5 TMS) - 70eV, Positive	splash10-014j-3091363000-5ae66641195ed2b27ac3	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fukiic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fukiic 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 - Fukiic acid 10V, Positive-QTOF	splash10-05fr-0690000000-8bdbe310a3680f929d98	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fukiic acid 20V, Positive-QTOF	splash10-00fr-3930000000-592da3d2dfd298452543	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fukiic acid 40V, Positive-QTOF	splash10-00di-5900000000-120e2c831ad738de8f3f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fukiic acid 10V, Negative-QTOF	splash10-0002-1910000000-06193e3c20d542285105	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fukiic acid 20V, Negative-QTOF	splash10-0umj-3900000000-ee5fee1edbcceaaffc30	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fukiic acid 40V, Negative-QTOF	splash10-0fir-7900000000-66ba7056ddc2fa935a7b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fukiic acid 10V, Negative-QTOF	splash10-00ba-3920000000-2aab45b34ef043b5bcbb	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fukiic acid 20V, Negative-QTOF	splash10-0udi-4900000000-5266972e452f69ffa5bd	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fukiic acid 40V, Negative-QTOF	splash10-0fk9-4900000000-d13d9051792374dc351a	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fukiic acid 10V, Positive-QTOF	splash10-00di-0090000000-133af110a89c0f3b5251	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fukiic acid 20V, Positive-QTOF	splash10-0a4i-1900000000-48f22911ad4d2f4f3f8e	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fukiic acid 40V, Positive-QTOF	splash10-0a4i-2900000000-56b650ca0e68d9926665	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB000629

KNApSAcK ID

C00053180

Chemspider ID

142167

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

161871

PDB ID

Not Available

ChEBI ID

166659

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 Fukiic acid (HMDB0029496)

MOL for HMDB0029496 (Fukiic acid)

3D MOL for HMDB0029496 (Fukiic acid)

3D SDF for HMDB0029496 (Fukiic acid)

3D-SDF for HMDB0029496 (Fukiic acid)

PDB for HMDB0029496 (Fukiic acid)

3D PDB for HMDB0029496 (Fukiic acid)

SMILES for HMDB0029496 (Fukiic acid)

INCHI for HMDB0029496 (Fukiic acid)

Structure for HMDB0029496 (Fukiic acid)

3D Structure for HMDB0029496 (Fukiic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra