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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

HMDB0029497

Secondary Accession Numbers

HMDB29497

Metabolite Identification

Common Name

Dimethyl fukiic acid

Description

Dimethyl fukiic acid, also known as dimethyl fukiate, belongs to the class of organic compounds known as catechols. Catechols are compounds containing a 1,2-benzenediol moiety. Based on a literature review very few articles have been published on Dimethyl fukiic acid.

Structure

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

HMDB0029497
     RDKit          3D
Dimethyl fukiic acid
 37 37  0  0  0  0  0  0  0  0999 V2000
   -4.2425    2.0298    0.8903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0576    1.2407    1.0207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0136    1.3176    0.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1125    2.1087   -0.8392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7845    0.5075    0.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9231   -0.2809    1.3870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5185   -0.3364   -0.9684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4002    0.4730   -2.1000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7078   -1.1747   -0.7492 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9434   -0.4383   -0.4994 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7683   -0.0288   -1.5535 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9374    0.6622   -1.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3261    0.9694   -0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5222    1.6760    0.1967 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5386    0.5816    1.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9468    0.9007    2.3175 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3702   -0.1107    0.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6589   -1.2584   -1.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3353   -1.2359   -2.2619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0475   -2.2088   -0.2508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1499   -3.0860   -0.4992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9965    2.8241    0.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4111    2.5180    1.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1069    1.4428    0.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1040    1.1798    0.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8598   -0.6060    1.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2651    1.1922   -1.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8189   -1.9148   -1.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5033   -1.8137    0.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4978   -0.2508   -2.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5893    0.9880   -2.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7870    1.8891    1.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4395    0.6600    3.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7868   -0.3969    1.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8095   -3.9792   -1.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9272   -2.5981   -1.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4976   -3.4428    0.4854 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
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  2  0
  7 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 17 10  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  5 25  1  0
  6 26  1  0
  8 27  1  0
  9 28  1  0
  9 29  1  0
 11 30  1  0
 12 31  1  0
 14 32  1  0
 16 33  1  0
 17 34  1  0
 21 35  1  0
 21 36  1  0
 21 37  1  0
M  END


  Mrv0541 02241207542D          

 21 21  0  0  0  0            999 V2000
   -0.4121    0.0408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4121    0.0408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4121   -0.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296   -1.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296   -2.0209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9896   -2.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7322   -2.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4746   -2.5159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296    2.1034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9896    2.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8146    0.5359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2371   -0.0416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6496   -0.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4746   -0.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1547    0.9483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296    1.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296    0.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9896    1.4434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721   -0.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7322   -1.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4746   -0.8659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 12  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 19  2  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  2  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029497

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)C(O)C(O)(CC1=CC(O)=C(O)C=C1)C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C13H16O8/c1-20-11(17)10(16)13(19,12(18)21-2)6-7-3-4-8(14)9(15)5-7/h3-5,10,14-16,19H,6H2,1-2H3

> <INCHI_KEY>
QHQANDJGWIVAAC-UHFFFAOYSA-N

> <FORMULA>
C13H16O8

> <MOLECULAR_WEIGHT>
300.2613

> <EXACT_MASS>
300.084517488

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
28.128025621546108

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,4-dimethyl 2-[(3,4-dihydroxyphenyl)methyl]-2,3-dihydroxybutanedioate

> <ALOGPS_LOGP>
0.18

> <JCHEM_LOGP>
-0.05505016633333353

> <ALOGPS_LOGS>
-1.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.924802755969106

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.271982582485208

> <JCHEM_PKA_STRONGEST_BASIC>
-4.402489550230961

> <JCHEM_POLAR_SURFACE_AREA>
133.52

> <JCHEM_REFRACTIVITY>
69.0457

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.16e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,4-dimethyl 2-[(3,4-dihydroxyphenyl)methyl]-2,3-dihydroxybutanedioate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029497
     RDKit          3D
Dimethyl fukiic acid
 37 37  0  0  0  0  0  0  0  0999 V2000
   -4.2425    2.0298    0.8903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0576    1.2407    1.0207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0136    1.3176    0.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1125    2.1087   -0.8392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7845    0.5075    0.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9231   -0.2809    1.3870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5185   -0.3364   -0.9684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4002    0.4730   -2.1000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7078   -1.1747   -0.7492 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9434   -0.4383   -0.4994 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7683   -0.0288   -1.5535 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9374    0.6622   -1.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3261    0.9694   -0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5222    1.6760    0.1967 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5386    0.5816    1.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9468    0.9007    2.3175 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3702   -0.1107    0.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6589   -1.2584   -1.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3353   -1.2359   -2.2619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0475   -2.2088   -0.2508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1499   -3.0860   -0.4992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9965    2.8241    0.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4111    2.5180    1.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1069    1.4428    0.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1040    1.1798    0.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8598   -0.6060    1.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2651    1.1922   -1.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8189   -1.9148   -1.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5033   -1.8137    0.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4978   -0.2508   -2.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5893    0.9880   -2.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7870    1.8891    1.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4395    0.6600    3.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7868   -0.3969    1.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8095   -3.9792   -1.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9272   -2.5981   -1.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4976   -3.4428    0.4854 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
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  2  0
  7 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 17 10  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  5 25  1  0
  6 26  1  0
  8 27  1  0
  9 28  1  0
  9 29  1  0
 11 30  1  0
 12 31  1  0
 14 32  1  0
 16 33  1  0
 17 34  1  0
 21 35  1  0
 21 36  1  0
 21 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      -0.769   0.076   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       0.769   0.076   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.769  -1.462   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.615  -2.232   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.615  -3.772   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.847  -4.696   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.233  -3.926   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -4.619  -4.696   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -0.615   3.926   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.847   4.696   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       3.387   1.000   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.309  -0.078   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       3.079  -1.462   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       4.619  -1.462   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -2.155   1.770   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.615   2.386   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.615   1.616   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.847   2.694   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -2.001  -1.616   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.233  -2.386   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -4.619  -1.616   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   12   17                                             
CONECT    3    2    4                                                       
CONECT    4    3    5   19                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   20                                                  
CONECT    8    7                                                            
CONECT    9   10   16                                                       
CONECT   10    9                                                            
CONECT   11   12                                                            
CONECT   12    2   11   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15   16                                                            
CONECT   16    9   15   17                                                  
CONECT   17    2   16   18                                                  
CONECT   18   17                                                            
CONECT   19    4   20                                                       
CONECT   20    7   19   21                                                  
CONECT   21   20                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   42    0
END

COMPND    HMDB0029497
HETATM    1  C1  UNL     1      -4.243   2.030   0.890  1.00  0.00           C  
HETATM    2  O1  UNL     1      -3.058   1.241   1.021  1.00  0.00           O  
HETATM    3  C2  UNL     1      -2.014   1.318   0.123  1.00  0.00           C  
HETATM    4  O2  UNL     1      -2.112   2.109  -0.839  1.00  0.00           O  
HETATM    5  C3  UNL     1      -0.784   0.508   0.247  1.00  0.00           C  
HETATM    6  O3  UNL     1      -0.923  -0.281   1.387  1.00  0.00           O  
HETATM    7  C4  UNL     1      -0.518  -0.336  -0.968  1.00  0.00           C  
HETATM    8  O4  UNL     1      -0.400   0.473  -2.100  1.00  0.00           O  
HETATM    9  C5  UNL     1       0.708  -1.175  -0.749  1.00  0.00           C  
HETATM   10  C6  UNL     1       1.943  -0.438  -0.499  1.00  0.00           C  
HETATM   11  C7  UNL     1       2.768  -0.029  -1.554  1.00  0.00           C  
HETATM   12  C8  UNL     1       3.937   0.662  -1.321  1.00  0.00           C  
HETATM   13  C9  UNL     1       4.326   0.969  -0.035  1.00  0.00           C  
HETATM   14  O5  UNL     1       5.522   1.676   0.197  1.00  0.00           O  
HETATM   15  C10 UNL     1       3.539   0.582   1.022  1.00  0.00           C  
HETATM   16  O6  UNL     1       3.947   0.901   2.317  1.00  0.00           O  
HETATM   17  C11 UNL     1       2.370  -0.111   0.764  1.00  0.00           C  
HETATM   18  C12 UNL     1      -1.659  -1.258  -1.202  1.00  0.00           C  
HETATM   19  O7  UNL     1      -2.335  -1.236  -2.262  1.00  0.00           O  
HETATM   20  O8  UNL     1      -2.047  -2.209  -0.251  1.00  0.00           O  
HETATM   21  C13 UNL     1      -3.150  -3.086  -0.499  1.00  0.00           C  
HETATM   22  H1  UNL     1      -3.996   2.824   0.149  1.00  0.00           H  
HETATM   23  H2  UNL     1      -4.411   2.518   1.872  1.00  0.00           H  
HETATM   24  H3  UNL     1      -5.107   1.443   0.570  1.00  0.00           H  
HETATM   25  H4  UNL     1       0.104   1.180   0.431  1.00  0.00           H  
HETATM   26  H5  UNL     1      -1.860  -0.606   1.499  1.00  0.00           H  
HETATM   27  H6  UNL     1       0.265   1.192  -1.978  1.00  0.00           H  
HETATM   28  H7  UNL     1       0.819  -1.915  -1.594  1.00  0.00           H  
HETATM   29  H8  UNL     1       0.503  -1.814   0.147  1.00  0.00           H  
HETATM   30  H9  UNL     1       2.498  -0.251  -2.576  1.00  0.00           H  
HETATM   31  H10 UNL     1       4.589   0.988  -2.120  1.00  0.00           H  
HETATM   32  H11 UNL     1       5.787   1.889   1.132  1.00  0.00           H  
HETATM   33  H12 UNL     1       3.440   0.660   3.140  1.00  0.00           H  
HETATM   34  H13 UNL     1       1.787  -0.397   1.622  1.00  0.00           H  
HETATM   35  H14 UNL     1      -2.810  -3.979  -1.063  1.00  0.00           H  
HETATM   36  H15 UNL     1      -3.927  -2.598  -1.096  1.00  0.00           H  
HETATM   37  H16 UNL     1      -3.498  -3.443   0.485  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6    7   25
CONECT    6   26
CONECT    7    8    9   18
CONECT    8   27
CONECT    9   10   28   29
CONECT   10   11   11   17
CONECT   11   12   30
CONECT   12   13   13   31
CONECT   13   14   15
CONECT   14   32
CONECT   15   16   17   17
CONECT   16   33
CONECT   17   34
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   35   36   37
END

HMDB0029497
     RDKit          3D
Dimethyl fukiic acid
 37 37  0  0  0  0  0  0  0  0999 V2000
   -4.2425    2.0298    0.8903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0576    1.2407    1.0207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0136    1.3176    0.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1125    2.1087   -0.8392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7845    0.5075    0.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9231   -0.2809    1.3870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5185   -0.3364   -0.9684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4002    0.4730   -2.1000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7078   -1.1747   -0.7492 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9434   -0.4383   -0.4994 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7683   -0.0288   -1.5535 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9374    0.6622   -1.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3261    0.9694   -0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5222    1.6760    0.1967 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5386    0.5816    1.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9468    0.9007    2.3175 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3702   -0.1107    0.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6589   -1.2584   -1.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3353   -1.2359   -2.2619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0475   -2.2088   -0.2508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1499   -3.0860   -0.4992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9965    2.8241    0.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4111    2.5180    1.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1069    1.4428    0.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1040    1.1798    0.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8598   -0.6060    1.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2651    1.1922   -1.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8189   -1.9148   -1.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5033   -1.8137    0.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4978   -0.2508   -2.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5893    0.9880   -2.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7870    1.8891    1.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4395    0.6600    3.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7868   -0.3969    1.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8095   -3.9792   -1.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9272   -2.5981   -1.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4976   -3.4428    0.4854 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
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  2  0
  7 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 17 10  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  5 25  1  0
  6 26  1  0
  8 27  1  0
  9 28  1  0
  9 29  1  0
 11 30  1  0
 12 31  1  0
 14 32  1  0
 16 33  1  0
 17 34  1  0
 21 35  1  0
 21 36  1  0
 21 37  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Dimethyl fukiate	Generator
1,4-Dimethyl 2-[(3,4-dihydroxyphenyl)methyl]-2,3-dihydroxybutanedioic acid	HMDB

Chemical Formula

C₁₃H₁₆O₈

Average Molecular Weight

300.2613

Monoisotopic Molecular Weight

300.084517488

IUPAC Name

1,4-dimethyl 2-[(3,4-dihydroxyphenyl)methyl]-2,3-dihydroxybutanedioate

Traditional Name

1,4-dimethyl 2-[(3,4-dihydroxyphenyl)methyl]-2,3-dihydroxybutanedioate

CAS Registry Number

56158-55-5

SMILES

COC(=O)C(O)C(O)(CC1=CC(O)=C(O)C=C1)C(=O)OC

InChI Identifier

InChI=1S/C13H16O8/c1-20-11(17)10(16)13(19,12(18)21-2)6-7-3-4-8(14)9(15)5-7/h3-5,10,14-16,19H,6H2,1-2H3

InChI Key

QHQANDJGWIVAAC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as catechols. Catechols are compounds containing a 1,2-benzenediol moiety.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Beta-hydroxy acid
Fatty acid ester
Monocyclic benzene moiety
Fatty acyl
Dicarboxylic acid or derivatives
Hydroxy acid
Monosaccharide
Methyl ester
Tertiary alcohol
1,2-diol
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Alcohol
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organic oxygen compound
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0029497)
Cytoplasm (HMDB: HMDB0029497)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029497)

Source

Endogenous

Endogenous (HMDB: HMDB0029497)

Plant

Plant (HMDB: HMDB0029497)

Exogenous

Food

Food (HMDB: HMDB0029497)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	58260 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	4.16 g/L	ALOGPS
logP	0.18	ALOGPS
logP	-0.055	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	9.27	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	133.52 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	69.05 m³·mol⁻¹	ChemAxon
Polarizability	28.13 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]+	170.308	31661259
DarkChem	[M-H]-	168.178	31661259
DeepCCS	[M+H]+	170.683	30932474
DeepCCS	[M-H]-	168.325	30932474
DeepCCS	[M-2H]-	201.212	30932474
DeepCCS	[M+Na]+	176.776	30932474
AllCCS	[M+H]+	167.6	32859911
AllCCS	[M+H-H2O]+	164.3	32859911
AllCCS	[M+NH4]+	170.6	32859911
AllCCS	[M+Na]+	171.5	32859911
AllCCS	[M-H]-	166.3	32859911
AllCCS	[M+Na-2H]-	166.6	32859911
AllCCS	[M+HCOO]-	166.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dimethyl fukiic acid	COC(=O)C(O)C(O)(CC1=CC(O)=C(O)C=C1)C(=O)OC	4218.1	Standard polar	33892256
Dimethyl fukiic acid	COC(=O)C(O)C(O)(CC1=CC(O)=C(O)C=C1)C(=O)OC	2242.8	Standard non polar	33892256
Dimethyl fukiic acid	COC(=O)C(O)C(O)(CC1=CC(O)=C(O)C=C1)C(=O)OC	2352.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Dimethyl fukiic acid,1TMS,isomer #1	COC(=O)C(O[Si](C)(C)C)C(O)(CC1=CC=C(O)C(O)=C1)C(=O)OC	2380.8	Semi standard non polar	33892256
Dimethyl fukiic acid,1TMS,isomer #2	COC(=O)C(O)C(CC1=CC=C(O)C(O)=C1)(O[Si](C)(C)C)C(=O)OC	2369.7	Semi standard non polar	33892256
Dimethyl fukiic acid,1TMS,isomer #3	COC(=O)C(O)C(O)(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)C(=O)OC	2321.7	Semi standard non polar	33892256
Dimethyl fukiic acid,1TMS,isomer #4	COC(=O)C(O)C(O)(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)C(=O)OC	2345.4	Semi standard non polar	33892256
Dimethyl fukiic acid,2TMS,isomer #1	COC(=O)C(O[Si](C)(C)C)C(CC1=CC=C(O)C(O)=C1)(O[Si](C)(C)C)C(=O)OC	2376.8	Semi standard non polar	33892256
Dimethyl fukiic acid,2TMS,isomer #2	COC(=O)C(O[Si](C)(C)C)C(O)(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)C(=O)OC	2367.5	Semi standard non polar	33892256
Dimethyl fukiic acid,2TMS,isomer #3	COC(=O)C(O[Si](C)(C)C)C(O)(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)C(=O)OC	2346.4	Semi standard non polar	33892256
Dimethyl fukiic acid,2TMS,isomer #4	COC(=O)C(O)C(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)(O[Si](C)(C)C)C(=O)OC	2378.6	Semi standard non polar	33892256
Dimethyl fukiic acid,2TMS,isomer #5	COC(=O)C(O)C(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)(O[Si](C)(C)C)C(=O)OC	2348.6	Semi standard non polar	33892256
Dimethyl fukiic acid,2TMS,isomer #6	COC(=O)C(O)C(O)(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)OC	2385.8	Semi standard non polar	33892256
Dimethyl fukiic acid,3TMS,isomer #1	COC(=O)C(O[Si](C)(C)C)C(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)(O[Si](C)(C)C)C(=O)OC	2389.8	Semi standard non polar	33892256
Dimethyl fukiic acid,3TMS,isomer #2	COC(=O)C(O[Si](C)(C)C)C(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)(O[Si](C)(C)C)C(=O)OC	2370.4	Semi standard non polar	33892256
Dimethyl fukiic acid,3TMS,isomer #3	COC(=O)C(O[Si](C)(C)C)C(O)(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)OC	2415.0	Semi standard non polar	33892256
Dimethyl fukiic acid,3TMS,isomer #4	COC(=O)C(O)C(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)(O[Si](C)(C)C)C(=O)OC	2423.8	Semi standard non polar	33892256
Dimethyl fukiic acid,4TMS,isomer #1	COC(=O)C(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)OC	2431.5	Semi standard non polar	33892256
Dimethyl fukiic acid,1TBDMS,isomer #1	COC(=O)C(O[Si](C)(C)C(C)(C)C)C(O)(CC1=CC=C(O)C(O)=C1)C(=O)OC	2601.8	Semi standard non polar	33892256
Dimethyl fukiic acid,1TBDMS,isomer #2	COC(=O)C(O)C(CC1=CC=C(O)C(O)=C1)(O[Si](C)(C)C(C)(C)C)C(=O)OC	2597.0	Semi standard non polar	33892256
Dimethyl fukiic acid,1TBDMS,isomer #3	COC(=O)C(O)C(O)(CC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)C(=O)OC	2553.8	Semi standard non polar	33892256
Dimethyl fukiic acid,1TBDMS,isomer #4	COC(=O)C(O)C(O)(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)C(=O)OC	2584.9	Semi standard non polar	33892256
Dimethyl fukiic acid,2TBDMS,isomer #1	COC(=O)C(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)OC	2772.2	Semi standard non polar	33892256
Dimethyl fukiic acid,2TBDMS,isomer #2	COC(=O)C(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)OC	2809.0	Semi standard non polar	33892256
Dimethyl fukiic acid,2TBDMS,isomer #3	COC(=O)C(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)OC	2782.9	Semi standard non polar	33892256
Dimethyl fukiic acid,2TBDMS,isomer #4	COC(=O)C(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)OC	2815.3	Semi standard non polar	33892256
Dimethyl fukiic acid,2TBDMS,isomer #5	COC(=O)C(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)OC	2788.6	Semi standard non polar	33892256
Dimethyl fukiic acid,2TBDMS,isomer #6	COC(=O)C(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)OC	2813.7	Semi standard non polar	33892256
Dimethyl fukiic acid,3TBDMS,isomer #1	COC(=O)C(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)OC	3030.6	Semi standard non polar	33892256
Dimethyl fukiic acid,3TBDMS,isomer #2	COC(=O)C(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)OC	3007.6	Semi standard non polar	33892256
Dimethyl fukiic acid,3TBDMS,isomer #3	COC(=O)C(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)OC	3025.5	Semi standard non polar	33892256
Dimethyl fukiic acid,3TBDMS,isomer #4	COC(=O)C(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)OC	3032.4	Semi standard non polar	33892256
Dimethyl fukiic acid,4TBDMS,isomer #1	COC(=O)C(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)OC	3218.4	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 - Dimethyl fukiic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-05fr-3950000000-0dd0ec200b233b8607bf	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dimethyl fukiic acid GC-MS (4 TMS) - 70eV, Positive	splash10-00xr-3030190000-b415e36d1047e7ed9d3d	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dimethyl 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 - Dimethyl fukiic acid 10V, Positive-QTOF	splash10-0w90-0594000000-a30829b92703d15099f5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimethyl fukiic acid 20V, Positive-QTOF	splash10-00di-4920000000-3a907ab0df6c7b373b35	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimethyl fukiic acid 40V, Positive-QTOF	splash10-00di-4910000000-b545096074d3f3104e53	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimethyl fukiic acid 10V, Negative-QTOF	splash10-08i0-2690000000-b1a46929881cc94d1d73	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimethyl fukiic acid 20V, Negative-QTOF	splash10-0550-5930000000-d9d1a6c3b7683502313a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimethyl fukiic acid 40V, Negative-QTOF	splash10-0a4i-9620000000-2acfc77ecb4d49eb43d3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimethyl fukiic acid 10V, Positive-QTOF	splash10-0udi-0089000000-4406e4ec6b23613c87eb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimethyl fukiic acid 20V, Positive-QTOF	splash10-0ab9-7921000000-962295c4e3b1902a5e1b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimethyl fukiic acid 40V, Positive-QTOF	splash10-0a4i-2900000000-d71532bf83589d34f792	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimethyl fukiic acid 10V, Negative-QTOF	splash10-06ts-5690000000-7764fcf0409ee5422d9d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimethyl fukiic acid 20V, Negative-QTOF	splash10-014j-2920000000-3f9ec625584ae2588a53	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimethyl fukiic acid 40V, Negative-QTOF	splash10-0kmi-3900000000-0988c360417455d68789	2021-09-22	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

FDB000630

KNApSAcK ID

Not Available

Chemspider ID

35013062

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131750879

PDB ID

Not Available

ChEBI ID

168420

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1809971

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 Dimethyl fukiic acid (HMDB0029497)

MOL for HMDB0029497 (Dimethyl fukiic acid)

3D MOL for HMDB0029497 (Dimethyl fukiic acid)

3D SDF for HMDB0029497 (Dimethyl fukiic acid)

3D-SDF for HMDB0029497 (Dimethyl fukiic acid)

PDB for HMDB0029497 (Dimethyl fukiic acid)

3D PDB for HMDB0029497 (Dimethyl fukiic acid)

SMILES for HMDB0029497 (Dimethyl fukiic acid)

INCHI for HMDB0029497 (Dimethyl fukiic acid)

Structure for HMDB0029497 (Dimethyl fukiic acid)

3D Structure for HMDB0029497 (Dimethyl fukiic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra