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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

HMDB0029498

Secondary Accession Numbers

HMDB29498

Metabolite Identification

Common Name

3'-Methoxyfukiic acid

Description

3'-Methoxyfukiic acid, also known as 3'-methoxyfukiate, 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 3'-Methoxyfukiic acid.

Structure

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

HMDB0029498
     RDKit          3D
3'-Methoxyfukiic acid
 34 34  0  0  0  0  0  0  0  0999 V2000
    3.2896    1.3185    1.5780 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1523    1.4653    0.2031 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2534    0.7853   -0.5975 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3644   -0.1462   -0.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4668   -0.8270   -0.8862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4405   -1.7961   -0.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7896   -1.3237    0.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4041   -2.5337    0.6316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6543   -0.9066   -0.9790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6858   -1.5534   -1.2504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3265    0.1933   -1.7244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8097   -0.4452    1.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0498   -1.1174    2.3297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4226    0.9416    1.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5321    1.4264    1.9338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9993    1.7830    0.2786 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4920   -0.5341   -2.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3723    0.3959   -2.7677 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2489    1.0489   -1.9356 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1344    1.9810   -2.4561 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6652    2.2770    1.9911 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3321    1.0544    2.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0346    0.5447    1.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3618   -0.3623    0.9715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6352   -2.6483   -1.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0297   -2.3108    0.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2701   -2.3048    1.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0522    0.7356   -2.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8676   -0.5411    1.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3620   -0.8761    3.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8709    2.2318    0.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1770   -1.0317   -2.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3686    0.6031   -3.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7834    2.4727   -1.8816 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  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
  7 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 14 16  1  0
  5 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19  3  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  4 24  1  0
  6 25  1  0
  6 26  1  0
  8 27  1  0
 11 28  1  0
 12 29  1  0
 13 30  1  0
 16 31  1  0
 17 32  1  0
 18 33  1  0
 20 34  1  0
M  END


  Mrv0541 02241209272D          

 20 20  0  0  0  0            999 V2000
    0.0408    2.3504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0416    1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6184    1.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2784    1.6080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8658    1.2780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1858   -2.3504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4434   -1.9380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7008   -2.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0416   -1.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0416   -1.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7834   -0.7004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4434   -1.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1858   -0.7004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1858    0.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7008   -0.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7834    0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0416    0.2055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9383   -0.6180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6084    0.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1858    0.7004    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  5  1  0  0  0  0
  3  4  1  0  0  0  0
  3 16  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029498

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=CC(CC(O)(C(O)C(O)=O)C(O)=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H14O8/c1-20-8-4-6(2-3-7(8)13)5-12(19,11(17)18)9(14)10(15)16/h2-4,9,13-14,19H,5H2,1H3,(H,15,16)(H,17,18)

> <INCHI_KEY>
DDSGTDZCSPMYIM-UHFFFAOYSA-N

> <FORMULA>
C12H14O8

> <MOLECULAR_WEIGHT>
286.2348

> <EXACT_MASS>
286.068867424

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
25.852603823695212

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,3-dihydroxy-2-[(4-hydroxy-3-methoxyphenyl)methyl]butanedioic acid

> <ALOGPS_LOGP>
0.13

> <JCHEM_LOGP>
-0.20094422233333323

> <ALOGPS_LOGS>
-1.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.564987989285706

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0839937140423825

> <JCHEM_PKA_STRONGEST_BASIC>
-4.398661082889409

> <JCHEM_POLAR_SURFACE_AREA>
144.52

> <JCHEM_REFRACTIVITY>
63.98980000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.13e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3-dihydroxy-2-[(4-hydroxy-3-methoxyphenyl)methyl]butanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029498
     RDKit          3D
3'-Methoxyfukiic acid
 34 34  0  0  0  0  0  0  0  0999 V2000
    3.2896    1.3185    1.5780 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1523    1.4653    0.2031 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2534    0.7853   -0.5975 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3644   -0.1462   -0.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4668   -0.8270   -0.8862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4405   -1.7961   -0.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7896   -1.3237    0.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4041   -2.5337    0.6316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6543   -0.9066   -0.9790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6858   -1.5534   -1.2504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3265    0.1933   -1.7244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8097   -0.4452    1.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0498   -1.1174    2.3297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4226    0.9416    1.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5321    1.4264    1.9338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9993    1.7830    0.2786 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4920   -0.5341   -2.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3723    0.3959   -2.7677 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2489    1.0489   -1.9356 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1344    1.9810   -2.4561 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6652    2.2770    1.9911 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3321    1.0544    2.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0346    0.5447    1.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3618   -0.3623    0.9715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6352   -2.6483   -1.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0297   -2.3108    0.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2701   -2.3048    1.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0522    0.7356   -2.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8676   -0.5411    1.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3620   -0.8761    3.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8709    2.2318    0.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1770   -1.0317   -2.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3686    0.6031   -3.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7834    2.4727   -1.8816 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  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
  7 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 14 16  1  0
  5 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19  3  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  4 24  1  0
  6 25  1  0
  6 26  1  0
  8 27  1  0
 11 28  1  0
 12 29  1  0
 13 30  1  0
 16 31  1  0
 17 32  1  0
 18 33  1  0
 20 34  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       0.076   4.387   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -0.078   2.694   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.154   1.923   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.386   3.002   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      -1.616   2.386   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      -4.080  -4.387   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -2.694  -3.618   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.308  -4.234   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.078  -3.463   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.078  -1.923   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.462  -1.307   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.694  -2.078   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -4.080  -1.307   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -4.080   0.230   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.308  -1.154   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.462   0.384   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.078   0.384   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       3.618  -1.154   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       3.002   0.230   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.080   1.307   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    5                                                  
CONECT    3    2    4   16                                                  
CONECT    4    3                                                            
CONECT    5    2                                                            
CONECT    6    7                                                            
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12    7   11   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15   10   16                                                       
CONECT   16    3   15   17   19                                             
CONECT   17   16                                                            
CONECT   18   19                                                            
CONECT   19   16   18   20                                                  
CONECT   20   19                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   40    0
END

COMPND    HMDB0029498
HETATM    1  C1  UNL     1       3.290   1.318   1.578  1.00  0.00           C  
HETATM    2  O1  UNL     1       3.152   1.465   0.203  1.00  0.00           O  
HETATM    3  C2  UNL     1       2.253   0.785  -0.597  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.364  -0.146  -0.096  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.467  -0.827  -0.886  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.440  -1.796  -0.313  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.790  -1.324   0.138  1.00  0.00           C  
HETATM    8  O2  UNL     1      -2.404  -2.534   0.632  1.00  0.00           O  
HETATM    9  C7  UNL     1      -2.654  -0.907  -0.979  1.00  0.00           C  
HETATM   10  O3  UNL     1      -3.686  -1.553  -1.250  1.00  0.00           O  
HETATM   11  O4  UNL     1      -2.327   0.193  -1.724  1.00  0.00           O  
HETATM   12  C8  UNL     1      -1.810  -0.445   1.336  1.00  0.00           C  
HETATM   13  O5  UNL     1      -1.050  -1.117   2.330  1.00  0.00           O  
HETATM   14  C9  UNL     1      -1.423   0.942   1.200  1.00  0.00           C  
HETATM   15  O6  UNL     1      -0.532   1.426   1.934  1.00  0.00           O  
HETATM   16  O7  UNL     1      -1.999   1.783   0.279  1.00  0.00           O  
HETATM   17  C10 UNL     1       0.492  -0.534  -2.233  1.00  0.00           C  
HETATM   18  C11 UNL     1       1.372   0.396  -2.768  1.00  0.00           C  
HETATM   19  C12 UNL     1       2.249   1.049  -1.936  1.00  0.00           C  
HETATM   20  O8  UNL     1       3.134   1.981  -2.456  1.00  0.00           O  
HETATM   21  H1  UNL     1       3.665   2.277   1.991  1.00  0.00           H  
HETATM   22  H2  UNL     1       2.332   1.054   2.073  1.00  0.00           H  
HETATM   23  H3  UNL     1       4.035   0.545   1.875  1.00  0.00           H  
HETATM   24  H4  UNL     1       1.362  -0.362   0.972  1.00  0.00           H  
HETATM   25  H5  UNL     1      -0.635  -2.648  -1.031  1.00  0.00           H  
HETATM   26  H6  UNL     1       0.030  -2.311   0.572  1.00  0.00           H  
HETATM   27  H7  UNL     1      -3.270  -2.305   1.017  1.00  0.00           H  
HETATM   28  H8  UNL     1      -3.052   0.736  -2.191  1.00  0.00           H  
HETATM   29  H9  UNL     1      -2.868  -0.541   1.759  1.00  0.00           H  
HETATM   30  H10 UNL     1      -1.362  -0.876   3.231  1.00  0.00           H  
HETATM   31  H11 UNL     1      -2.871   2.232   0.545  1.00  0.00           H  
HETATM   32  H12 UNL     1      -0.177  -1.032  -2.891  1.00  0.00           H  
HETATM   33  H13 UNL     1       1.369   0.603  -3.820  1.00  0.00           H  
HETATM   34  H14 UNL     1       3.783   2.473  -1.882  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3
CONECT    3    4    4   19
CONECT    4    5   24
CONECT    5    6   17   17
CONECT    6    7   25   26
CONECT    7    8    9   12
CONECT    8   27
CONECT    9   10   10   11
CONECT   11   28
CONECT   12   13   14   29
CONECT   13   30
CONECT   14   15   15   16
CONECT   16   31
CONECT   17   18   32
CONECT   18   19   19   33
CONECT   19   20
CONECT   20   34
END

HMDB0029498
     RDKit          3D
3'-Methoxyfukiic acid
 34 34  0  0  0  0  0  0  0  0999 V2000
    3.2896    1.3185    1.5780 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1523    1.4653    0.2031 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2534    0.7853   -0.5975 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3644   -0.1462   -0.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4668   -0.8270   -0.8862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4405   -1.7961   -0.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7896   -1.3237    0.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4041   -2.5337    0.6316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6543   -0.9066   -0.9790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6858   -1.5534   -1.2504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3265    0.1933   -1.7244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8097   -0.4452    1.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0498   -1.1174    2.3297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4226    0.9416    1.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5321    1.4264    1.9338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9993    1.7830    0.2786 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4920   -0.5341   -2.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3723    0.3959   -2.7677 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2489    1.0489   -1.9356 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1344    1.9810   -2.4561 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6652    2.2770    1.9911 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3321    1.0544    2.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0346    0.5447    1.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3618   -0.3623    0.9715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6352   -2.6483   -1.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0297   -2.3108    0.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2701   -2.3048    1.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0522    0.7356   -2.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8676   -0.5411    1.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3620   -0.8761    3.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8709    2.2318    0.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1770   -1.0317   -2.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3686    0.6031   -3.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7834    2.4727   -1.8816 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  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
  7 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 14 16  1  0
  5 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19  3  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  4 24  1  0
  6 25  1  0
  6 26  1  0
  8 27  1  0
 11 28  1  0
 12 29  1  0
 13 30  1  0
 16 31  1  0
 17 32  1  0
 18 33  1  0
 20 34  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
3'-Methoxyfukiate	Generator
2,3-Dihydroxy-2-[(4-hydroxy-3-methoxyphenyl)methyl]butanedioate	HMDB

Chemical Formula

C₁₂H₁₄O₈

Average Molecular Weight

286.2348

Monoisotopic Molecular Weight

286.068867424

IUPAC Name

2,3-dihydroxy-2-[(4-hydroxy-3-methoxyphenyl)methyl]butanedioic acid

Traditional Name

2,3-dihydroxy-2-[(4-hydroxy-3-methoxyphenyl)methyl]butanedioic acid

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=CC(CC(O)(C(O)C(O)=O)C(O)=O)=C1

InChI Identifier

InChI=1S/C12H14O8/c1-20-8-4-6(2-3-7(8)13)5-12(19,11(17)18)9(14)10(15)16/h2-4,9,13-14,19H,5H2,1H3,(H,15,16)(H,17,18)

InChI Key

DDSGTDZCSPMYIM-UHFFFAOYSA-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
Methoxyphenol
Phenoxy compound
Anisole
Phenol ether
Methoxybenzene
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Beta-hydroxy acid
Phenol
Alpha-hydroxy acid
Benzenoid
Monosaccharide
Hydroxy acid
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Tertiary alcohol
Secondary alcohol
1,2-diol
Ether
Carboxylic acid
Carboxylic acid derivative
Organic oxide
Alcohol
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Organic oxygen 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: HMDB0029498)
Cytoplasm (HMDB: HMDB0029498)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029498)

Source

Endogenous

Endogenous (HMDB: HMDB0029498)

Plant

Plant (HMDB: HMDB0029498)

Exogenous

Food

Food (HMDB: HMDB0029498)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Exogenous (HMDB: HMDB0029498)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	137 - 138 °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	11.3 g/L	ALOGPS
logP	0.13	ALOGPS
logP	-0.2	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	3.08	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	144.52 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	63.99 m³·mol⁻¹	ChemAxon
Polarizability	25.85 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
DarkChem	[M+H]+	166.93	31661259
DarkChem	[M-H]-	167.666	31661259
DeepCCS	[M+H]+	168.611	30932474
DeepCCS	[M-H]-	166.253	30932474
DeepCCS	[M-2H]-	199.14	30932474
DeepCCS	[M+Na]+	174.704	30932474
AllCCS	[M+H]+	163.7	32859911
AllCCS	[M+H-H2O]+	160.3	32859911
AllCCS	[M+NH4]+	166.9	32859911
AllCCS	[M+Na]+	167.8	32859911
AllCCS	[M-H]-	160.8	32859911
AllCCS	[M+Na-2H]-	160.9	32859911
AllCCS	[M+HCOO]-	161.1	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.	2.35 minutes	32390414
Predicted by Siyang on May 30, 2022	10.398 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	7.24 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	266.2 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	676.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	252.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	70.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	164.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	46.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	271.1 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	271.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	730.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	623.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	110.1 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	801.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	172.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	205.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	519.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	355.2 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	385.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3'-Methoxyfukiic acid	COC1=C(O)C=CC(CC(O)(C(O)C(O)=O)C(O)=O)=C1	4158.0	Standard polar	33892256
3'-Methoxyfukiic acid	COC1=C(O)C=CC(CC(O)(C(O)C(O)=O)C(O)=O)=C1	2355.2	Standard non polar	33892256
3'-Methoxyfukiic acid	COC1=C(O)C=CC(CC(O)(C(O)C(O)=O)C(O)=O)=C1	2410.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3'-Methoxyfukiic acid,1TMS,isomer #1	COC1=CC(CC(O)(C(=O)O)C(O)C(=O)O)=CC=C1O[Si](C)(C)C	2457.4	Semi standard non polar	33892256
3'-Methoxyfukiic acid,1TMS,isomer #2	COC1=CC(CC(O[Si](C)(C)C)(C(=O)O)C(O)C(=O)O)=CC=C1O	2484.2	Semi standard non polar	33892256
3'-Methoxyfukiic acid,1TMS,isomer #3	COC1=CC(CC(O)(C(=O)O)C(O[Si](C)(C)C)C(=O)O)=CC=C1O	2463.9	Semi standard non polar	33892256
3'-Methoxyfukiic acid,1TMS,isomer #4	COC1=CC(CC(O)(C(=O)O)C(O)C(=O)O[Si](C)(C)C)=CC=C1O	2473.0	Semi standard non polar	33892256
3'-Methoxyfukiic acid,1TMS,isomer #5	COC1=CC(CC(O)(C(=O)O[Si](C)(C)C)C(O)C(=O)O)=CC=C1O	2440.3	Semi standard non polar	33892256
3'-Methoxyfukiic acid,2TMS,isomer #1	COC1=CC(CC(O[Si](C)(C)C)(C(=O)O)C(O)C(=O)O)=CC=C1O[Si](C)(C)C	2454.4	Semi standard non polar	33892256
3'-Methoxyfukiic acid,2TMS,isomer #10	COC1=CC(CC(O)(C(=O)O[Si](C)(C)C)C(O)C(=O)O[Si](C)(C)C)=CC=C1O	2410.1	Semi standard non polar	33892256
3'-Methoxyfukiic acid,2TMS,isomer #2	COC1=CC(CC(O)(C(=O)O[Si](C)(C)C)C(O)C(=O)O)=CC=C1O[Si](C)(C)C	2412.5	Semi standard non polar	33892256
3'-Methoxyfukiic acid,2TMS,isomer #3	COC1=CC(CC(O)(C(=O)O)C(O[Si](C)(C)C)C(=O)O)=CC=C1O[Si](C)(C)C	2433.4	Semi standard non polar	33892256
3'-Methoxyfukiic acid,2TMS,isomer #4	COC1=CC(CC(O)(C(=O)O)C(O)C(=O)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	2432.6	Semi standard non polar	33892256
3'-Methoxyfukiic acid,2TMS,isomer #5	COC1=CC(CC(O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)C(O)C(=O)O)=CC=C1O	2415.9	Semi standard non polar	33892256
3'-Methoxyfukiic acid,2TMS,isomer #6	COC1=CC(CC(O[Si](C)(C)C)(C(=O)O)C(O[Si](C)(C)C)C(=O)O)=CC=C1O	2461.5	Semi standard non polar	33892256
3'-Methoxyfukiic acid,2TMS,isomer #7	COC1=CC(CC(O[Si](C)(C)C)(C(=O)O)C(O)C(=O)O[Si](C)(C)C)=CC=C1O	2439.8	Semi standard non polar	33892256
3'-Methoxyfukiic acid,2TMS,isomer #8	COC1=CC(CC(O)(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)O)=CC=C1O	2414.2	Semi standard non polar	33892256
3'-Methoxyfukiic acid,2TMS,isomer #9	COC1=CC(CC(O)(C(=O)O)C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)=CC=C1O	2424.0	Semi standard non polar	33892256
3'-Methoxyfukiic acid,3TMS,isomer #1	COC1=CC(CC(O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)C(O)C(=O)O)=CC=C1O[Si](C)(C)C	2400.2	Semi standard non polar	33892256
3'-Methoxyfukiic acid,3TMS,isomer #10	COC1=CC(CC(O)(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)=CC=C1O	2403.1	Semi standard non polar	33892256
3'-Methoxyfukiic acid,3TMS,isomer #2	COC1=CC(CC(O[Si](C)(C)C)(C(=O)O)C(O[Si](C)(C)C)C(=O)O)=CC=C1O[Si](C)(C)C	2439.4	Semi standard non polar	33892256
3'-Methoxyfukiic acid,3TMS,isomer #3	COC1=CC(CC(O[Si](C)(C)C)(C(=O)O)C(O)C(=O)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	2427.6	Semi standard non polar	33892256
3'-Methoxyfukiic acid,3TMS,isomer #4	COC1=CC(CC(O)(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)O)=CC=C1O[Si](C)(C)C	2398.1	Semi standard non polar	33892256
3'-Methoxyfukiic acid,3TMS,isomer #5	COC1=CC(CC(O)(C(=O)O[Si](C)(C)C)C(O)C(=O)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	2403.7	Semi standard non polar	33892256
3'-Methoxyfukiic acid,3TMS,isomer #6	COC1=CC(CC(O)(C(=O)O)C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	2420.6	Semi standard non polar	33892256
3'-Methoxyfukiic acid,3TMS,isomer #7	COC1=CC(CC(O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)O)=CC=C1O	2400.8	Semi standard non polar	33892256
3'-Methoxyfukiic acid,3TMS,isomer #8	COC1=CC(CC(O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)C(O)C(=O)O[Si](C)(C)C)=CC=C1O	2403.4	Semi standard non polar	33892256
3'-Methoxyfukiic acid,3TMS,isomer #9	COC1=CC(CC(O[Si](C)(C)C)(C(=O)O)C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)=CC=C1O	2428.0	Semi standard non polar	33892256
3'-Methoxyfukiic acid,4TMS,isomer #1	COC1=CC(CC(O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)O)=CC=C1O[Si](C)(C)C	2395.1	Semi standard non polar	33892256
3'-Methoxyfukiic acid,4TMS,isomer #2	COC1=CC(CC(O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)C(O)C(=O)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	2416.7	Semi standard non polar	33892256
3'-Methoxyfukiic acid,4TMS,isomer #3	COC1=CC(CC(O[Si](C)(C)C)(C(=O)O)C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	2426.9	Semi standard non polar	33892256
3'-Methoxyfukiic acid,4TMS,isomer #4	COC1=CC(CC(O)(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	2419.8	Semi standard non polar	33892256
3'-Methoxyfukiic acid,4TMS,isomer #5	COC1=CC(CC(O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)=CC=C1O	2409.2	Semi standard non polar	33892256
3'-Methoxyfukiic acid,5TMS,isomer #1	COC1=CC(CC(O[Si](C)(C)C)(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	2449.3	Semi standard non polar	33892256
3'-Methoxyfukiic acid,1TBDMS,isomer #1	COC1=CC(CC(O)(C(=O)O)C(O)C(=O)O)=CC=C1O[Si](C)(C)C(C)(C)C	2745.3	Semi standard non polar	33892256
3'-Methoxyfukiic acid,1TBDMS,isomer #2	COC1=CC(CC(O[Si](C)(C)C(C)(C)C)(C(=O)O)C(O)C(=O)O)=CC=C1O	2751.2	Semi standard non polar	33892256
3'-Methoxyfukiic acid,1TBDMS,isomer #3	COC1=CC(CC(O)(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(=O)O)=CC=C1O	2753.6	Semi standard non polar	33892256
3'-Methoxyfukiic acid,1TBDMS,isomer #4	COC1=CC(CC(O)(C(=O)O)C(O)C(=O)O[Si](C)(C)C(C)(C)C)=CC=C1O	2746.8	Semi standard non polar	33892256
3'-Methoxyfukiic acid,1TBDMS,isomer #5	COC1=CC(CC(O)(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(=O)O)=CC=C1O	2750.6	Semi standard non polar	33892256
3'-Methoxyfukiic acid,2TBDMS,isomer #1	COC1=CC(CC(O[Si](C)(C)C(C)(C)C)(C(=O)O)C(O)C(=O)O)=CC=C1O[Si](C)(C)C(C)(C)C	2935.2	Semi standard non polar	33892256
3'-Methoxyfukiic acid,2TBDMS,isomer #10	COC1=CC(CC(O)(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(=O)O[Si](C)(C)C(C)(C)C)=CC=C1O	2945.4	Semi standard non polar	33892256
3'-Methoxyfukiic acid,2TBDMS,isomer #2	COC1=CC(CC(O)(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(=O)O)=CC=C1O[Si](C)(C)C(C)(C)C	2949.4	Semi standard non polar	33892256
3'-Methoxyfukiic acid,2TBDMS,isomer #3	COC1=CC(CC(O)(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(=O)O)=CC=C1O[Si](C)(C)C(C)(C)C	2935.7	Semi standard non polar	33892256
3'-Methoxyfukiic acid,2TBDMS,isomer #4	COC1=CC(CC(O)(C(=O)O)C(O)C(=O)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	2948.3	Semi standard non polar	33892256
3'-Methoxyfukiic acid,2TBDMS,isomer #5	COC1=CC(CC(O[Si](C)(C)C(C)(C)C)(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(=O)O)=CC=C1O	2931.9	Semi standard non polar	33892256
3'-Methoxyfukiic acid,2TBDMS,isomer #6	COC1=CC(CC(O[Si](C)(C)C(C)(C)C)(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(=O)O)=CC=C1O	2958.8	Semi standard non polar	33892256
3'-Methoxyfukiic acid,2TBDMS,isomer #7	COC1=CC(CC(O[Si](C)(C)C(C)(C)C)(C(=O)O)C(O)C(=O)O[Si](C)(C)C(C)(C)C)=CC=C1O	2949.9	Semi standard non polar	33892256
3'-Methoxyfukiic acid,2TBDMS,isomer #8	COC1=CC(CC(O)(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=O)O)=CC=C1O	2953.1	Semi standard non polar	33892256
3'-Methoxyfukiic acid,2TBDMS,isomer #9	COC1=CC(CC(O)(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)=CC=C1O	2933.9	Semi standard non polar	33892256
3'-Methoxyfukiic acid,3TBDMS,isomer #1	COC1=CC(CC(O[Si](C)(C)C(C)(C)C)(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(=O)O)=CC=C1O[Si](C)(C)C(C)(C)C	3128.7	Semi standard non polar	33892256
3'-Methoxyfukiic acid,3TBDMS,isomer #10	COC1=CC(CC(O)(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	3129.7	Semi standard non polar	33892256
3'-Methoxyfukiic acid,3TBDMS,isomer #2	COC1=CC(CC(O[Si](C)(C)C(C)(C)C)(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(=O)O)=CC=C1O[Si](C)(C)C(C)(C)C	3142.8	Semi standard non polar	33892256
3'-Methoxyfukiic acid,3TBDMS,isomer #3	COC1=CC(CC(O[Si](C)(C)C(C)(C)C)(C(=O)O)C(O)C(=O)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	3183.2	Semi standard non polar	33892256
3'-Methoxyfukiic acid,3TBDMS,isomer #4	COC1=CC(CC(O)(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	3147.2	Semi standard non polar	33892256
3'-Methoxyfukiic acid,3TBDMS,isomer #5	COC1=CC(CC(O)(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	3155.2	Semi standard non polar	33892256
3'-Methoxyfukiic acid,3TBDMS,isomer #6	COC1=CC(CC(O)(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	3122.3	Semi standard non polar	33892256
3'-Methoxyfukiic acid,3TBDMS,isomer #7	COC1=CC(CC(O[Si](C)(C)C(C)(C)C)(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=O)O)=CC=C1O	3148.0	Semi standard non polar	33892256
3'-Methoxyfukiic acid,3TBDMS,isomer #8	COC1=CC(CC(O[Si](C)(C)C(C)(C)C)(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(=O)O[Si](C)(C)C(C)(C)C)=CC=C1O	3137.9	Semi standard non polar	33892256
3'-Methoxyfukiic acid,3TBDMS,isomer #9	COC1=CC(CC(O[Si](C)(C)C(C)(C)C)(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)=CC=C1O	3155.8	Semi standard non polar	33892256
3'-Methoxyfukiic acid,4TBDMS,isomer #1	COC1=CC(CC(O[Si](C)(C)C(C)(C)C)(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	3327.3	Semi standard non polar	33892256
3'-Methoxyfukiic acid,4TBDMS,isomer #2	COC1=CC(CC(O[Si](C)(C)C(C)(C)C)(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	3344.1	Semi standard non polar	33892256
3'-Methoxyfukiic acid,4TBDMS,isomer #3	COC1=CC(CC(O[Si](C)(C)C(C)(C)C)(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	3339.1	Semi standard non polar	33892256
3'-Methoxyfukiic acid,4TBDMS,isomer #4	COC1=CC(CC(O)(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	3320.3	Semi standard non polar	33892256
3'-Methoxyfukiic acid,4TBDMS,isomer #5	COC1=CC(CC(O[Si](C)(C)C(C)(C)C)(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	3309.4	Semi standard non polar	33892256
3'-Methoxyfukiic acid,5TBDMS,isomer #1	COC1=CC(CC(O[Si](C)(C)C(C)(C)C)(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	3471.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-Methoxyfukiic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-014l-6950000000-01646ee193b586ff250e	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-Methoxyfukiic acid GC-MS (5 TMS) - 70eV, Positive	splash10-003r-6010479000-cd3c8ec01280f05480cc	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-Methoxyfukiic 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 - 3'-Methoxyfukiic acid 10V, Positive-QTOF	splash10-00kr-0390000000-1ed2353b39d7b9e1d9a8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Methoxyfukiic acid 20V, Positive-QTOF	splash10-000i-3940000000-3233e48fa711dacfb886	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Methoxyfukiic acid 40V, Positive-QTOF	splash10-000i-2900000000-917655bcf695190a2c2a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Methoxyfukiic acid 10V, Negative-QTOF	splash10-08fu-2690000000-eb74af57a4c23d70aae3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Methoxyfukiic acid 20V, Negative-QTOF	splash10-07r1-3930000000-c6ac2ef6baaad477b036	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Methoxyfukiic acid 40V, Negative-QTOF	splash10-05vk-7900000000-a139ba46645bac07eed3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Methoxyfukiic acid 10V, Negative-QTOF	splash10-01xw-2790000000-3118fa65768341a7ac61	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Methoxyfukiic acid 20V, Negative-QTOF	splash10-0kmi-2910000000-1fb33fc114503d726ac8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Methoxyfukiic acid 40V, Negative-QTOF	splash10-008d-4940000000-9703d5288f8761aaedf1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Methoxyfukiic acid 10V, Positive-QTOF	splash10-000i-0190000000-55ce5ff8a33f2c897993	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Methoxyfukiic acid 20V, Positive-QTOF	splash10-0a4r-1900000000-e87075077d5e865a7cec	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Methoxyfukiic acid 40V, Positive-QTOF	splash10-052r-2900000000-8e43f7f805b4c229085d	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	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

FDB000631

KNApSAcK ID

Not Available

Chemspider ID

35013063

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131750880

PDB ID

Not Available

ChEBI ID

172518

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 3'-Methoxyfukiic acid (HMDB0029498)

MOL for HMDB0029498 (3'-Methoxyfukiic acid)

3D MOL for HMDB0029498 (3'-Methoxyfukiic acid)

3D SDF for HMDB0029498 (3'-Methoxyfukiic acid)

3D-SDF for HMDB0029498 (3'-Methoxyfukiic acid)

PDB for HMDB0029498 (3'-Methoxyfukiic acid)

3D PDB for HMDB0029498 (3'-Methoxyfukiic acid)

SMILES for HMDB0029498 (3'-Methoxyfukiic acid)

INCHI for HMDB0029498 (3'-Methoxyfukiic acid)

Structure for HMDB0029498 (3'-Methoxyfukiic acid)

3D Structure for HMDB0029498 (3'-Methoxyfukiic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra