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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:16:03 UTC

Update Date

2022-03-07 02:56:42 UTC

HMDB ID

HMDB0040692

Secondary Accession Numbers

HMDB40692

Metabolite Identification

Common Name

4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate)

Description

4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate) belongs to the class of organic compounds known as o-hydroxybenzoic acid esters. These are benzoic acid esters where the benzene ring is ortho-substituted with a hydroxy group. 4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate) has been detected, but not quantified in, green vegetables. This could make 4R,5R,6S-trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate) a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate).

Structure

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

HMDB0040692
     RDKit          3D
4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylb...
 38 39  0  0  0  0  0  0  0  0999 V2000
   -3.1087   -2.2909    1.5644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5684   -1.0998    0.8016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9480   -0.8929    0.7540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4692    0.1659    0.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6216    1.0346   -0.5504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2241    0.8340   -0.5081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4442    1.7558   -1.1727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6966   -0.2338    0.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2808   -0.5006    0.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8421   -1.5227    0.9049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2539    0.2251   -0.2970 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0910   -0.0637   -0.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8921    0.9631    0.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4451    2.0115    0.9853 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3398    0.6662    0.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2116    1.3702    1.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1592    2.7400    1.2191 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8550   -0.2664   -0.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0882   -1.0497   -1.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8214   -1.1378   -2.3602 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7799   -0.3640   -1.5004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1212    0.7927   -2.2026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0019   -2.8300    1.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5098   -1.9920    2.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5885   -3.0358    0.9179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6453   -1.5703    1.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5268    0.3847    0.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9881    1.9037   -1.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4660    1.7725   -1.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1897   -1.0039    0.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9378    1.2286    2.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2623    1.0715    1.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3822    3.2952    2.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9060   -0.4728   -0.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9414   -2.0783   -0.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1548   -0.2340   -2.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1749   -1.0675   -2.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4305    1.4916   -2.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
  8  2  1  0
 21 12  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  4 27  1  0
  5 28  1  0
  7 29  1  0
 12 30  1  0
 16 31  1  0
 16 32  1  0
 17 33  1  0
 18 34  1  0
 19 35  1  0
 20 36  1  0
 21 37  1  0
 22 38  1  0
M  END

  Mrv0541 05061312032D          

 22 23  0  0  0  0            999 V2000
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  7  1  1  0  0  0  0
  7  3  1  0  0  0  0
  8  5  2  0  0  0  0
  8  6  1  0  0  0  0
  9  4  2  0  0  0  0
 10  5  1  0  0  0  0
 11  7  2  0  0  0  0
 11  9  1  0  0  0  0
 12  8  1  0  0  0  0
 13 10  1  0  0  0  0
 14 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 11  1  0  0  0  0
 16  6  1  0  0  0  0
 17  9  1  0  0  0  0
 18 10  1  0  0  0  0
 19 12  2  0  0  0  0
 20 13  1  0  0  0  0
 21 15  2  0  0  0  0
 22 14  1  0  0  0  0
 22 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040692

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=C(C(=O)OC2C(O)C(O)C=C(CO)C2=O)C(O)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H16O7/c1-7-3-2-4-9(17)11(7)15(21)22-14-12(19)8(6-16)5-10(18)13(14)20/h2-5,10,13-14,16-18,20H,6H2,1H3

> <INCHI_KEY>
ZJIDZZXKQOJXMR-UHFFFAOYSA-N

> <FORMULA>
C15H16O7

> <MOLECULAR_WEIGHT>
308.2833

> <EXACT_MASS>
308.089602866

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
29.995992356132753

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,6-dihydroxy-3-(hydroxymethyl)-2-oxocyclohex-3-en-1-yl 2-hydroxy-6-methylbenzoate

> <ALOGPS_LOGP>
0.38

> <JCHEM_LOGP>
1.0909873286666667

> <ALOGPS_LOGS>
-1.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.577184195014214

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.757009773212966

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8220782482571414

> <JCHEM_POLAR_SURFACE_AREA>
124.29

> <JCHEM_REFRACTIVITY>
76.3778

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.06e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,6-dihydroxy-3-(hydroxymethyl)-2-oxocyclohex-3-en-1-yl 2-hydroxy-6-methylbenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040692
     RDKit          3D
4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylb...
 38 39  0  0  0  0  0  0  0  0999 V2000
   -3.1087   -2.2909    1.5644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5684   -1.0998    0.8016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9480   -0.8929    0.7540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4692    0.1659    0.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6216    1.0346   -0.5504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2241    0.8340   -0.5081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4442    1.7558   -1.1727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6966   -0.2338    0.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2808   -0.5006    0.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8421   -1.5227    0.9049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2539    0.2251   -0.2970 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0910   -0.0637   -0.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8921    0.9631    0.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4451    2.0115    0.9853 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3398    0.6662    0.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2116    1.3702    1.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1592    2.7400    1.2191 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8550   -0.2664   -0.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0882   -1.0497   -1.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8214   -1.1378   -2.3602 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7799   -0.3640   -1.5004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1212    0.7927   -2.2026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0019   -2.8300    1.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5098   -1.9920    2.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5885   -3.0358    0.9179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6453   -1.5703    1.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5268    0.3847    0.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9881    1.9037   -1.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4660    1.7725   -1.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1897   -1.0039    0.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9378    1.2286    2.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2623    1.0715    1.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3822    3.2952    2.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9060   -0.4728   -0.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9414   -2.0783   -0.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1548   -0.2340   -2.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1749   -1.0675   -2.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4305    1.4916   -2.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
  8  2  1  0
 21 12  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  4 27  1  0
  5 28  1  0
  7 29  1  0
 12 30  1  0
 16 31  1  0
 16 32  1  0
 17 33  1  0
 18 34  1  0
 19 35  1  0
 20 36  1  0
 21 37  1  0
 22 38  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       0.000  10.780   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       2.667   9.240   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       4.001   8.470   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2    3    4                                                       
CONECT    3    2    7                                                       
CONECT    4    2    9                                                       
CONECT    5    8   10                                                       
CONECT    6    8   16                                                       
CONECT    7    1    3   11                                                  
CONECT    8    5    6   12                                                  
CONECT    9    4   11   17                                                  
CONECT   10    5   13   18                                                  
CONECT   11    7    9   15                                                  
CONECT   12    8   14   19                                                  
CONECT   13   10   14   20                                                  
CONECT   14   12   13   22                                                  
CONECT   15   11   21   22                                                  
CONECT   16    6                                                            
CONECT   17    9                                                            
CONECT   18   10                                                            
CONECT   19   12                                                            
CONECT   20   13                                                            
CONECT   21   15                                                            
CONECT   22   14   15                                                       
MASTER        0    0    0    0    0    0    0    0   22    0   46    0
END

COMPND    HMDB0040692
HETATM    1  C1  UNL     1      -3.109  -2.291   1.564  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.568  -1.100   0.802  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.948  -0.893   0.754  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.469   0.166   0.083  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.622   1.035  -0.550  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.224   0.834  -0.508  1.00  0.00           C  
HETATM    7  O1  UNL     1      -2.444   1.756  -1.173  1.00  0.00           O  
HETATM    8  C7  UNL     1      -2.697  -0.234   0.168  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.281  -0.501   0.253  1.00  0.00           C  
HETATM   10  O2  UNL     1      -0.842  -1.523   0.905  1.00  0.00           O  
HETATM   11  O3  UNL     1      -0.254   0.225  -0.297  1.00  0.00           O  
HETATM   12  C9  UNL     1       1.091  -0.064  -0.193  1.00  0.00           C  
HETATM   13  C10 UNL     1       1.892   0.963   0.506  1.00  0.00           C  
HETATM   14  O4  UNL     1       1.445   2.012   0.985  1.00  0.00           O  
HETATM   15  C11 UNL     1       3.340   0.666   0.613  1.00  0.00           C  
HETATM   16  C12 UNL     1       4.212   1.370   1.552  1.00  0.00           C  
HETATM   17  O5  UNL     1       4.159   2.740   1.219  1.00  0.00           O  
HETATM   18  C13 UNL     1       3.855  -0.266  -0.168  1.00  0.00           C  
HETATM   19  C14 UNL     1       3.088  -1.050  -1.156  1.00  0.00           C  
HETATM   20  O6  UNL     1       3.821  -1.138  -2.360  1.00  0.00           O  
HETATM   21  C15 UNL     1       1.780  -0.364  -1.500  1.00  0.00           C  
HETATM   22  O7  UNL     1       2.121   0.793  -2.203  1.00  0.00           O  
HETATM   23  H1  UNL     1      -4.002  -2.830   1.995  1.00  0.00           H  
HETATM   24  H2  UNL     1      -2.510  -1.992   2.433  1.00  0.00           H  
HETATM   25  H3  UNL     1      -2.589  -3.036   0.918  1.00  0.00           H  
HETATM   26  H4  UNL     1      -5.645  -1.570   1.250  1.00  0.00           H  
HETATM   27  H5  UNL     1      -6.527   0.385   0.007  1.00  0.00           H  
HETATM   28  H6  UNL     1      -4.988   1.904  -1.105  1.00  0.00           H  
HETATM   29  H7  UNL     1      -1.466   1.773  -1.248  1.00  0.00           H  
HETATM   30  H8  UNL     1       1.190  -1.004   0.427  1.00  0.00           H  
HETATM   31  H9  UNL     1       3.938   1.229   2.615  1.00  0.00           H  
HETATM   32  H10 UNL     1       5.262   1.071   1.380  1.00  0.00           H  
HETATM   33  H11 UNL     1       4.382   3.295   2.031  1.00  0.00           H  
HETATM   34  H12 UNL     1       4.906  -0.473  -0.080  1.00  0.00           H  
HETATM   35  H13 UNL     1       2.941  -2.078  -0.780  1.00  0.00           H  
HETATM   36  H14 UNL     1       4.155  -0.234  -2.629  1.00  0.00           H  
HETATM   37  H15 UNL     1       1.175  -1.068  -2.105  1.00  0.00           H  
HETATM   38  H16 UNL     1       1.431   1.492  -2.113  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3    3    8
CONECT    3    4   26
CONECT    4    5    5   27
CONECT    5    6   28
CONECT    6    7    8    8
CONECT    7   29
CONECT    8    9
CONECT    9   10   10   11
CONECT   11   12
CONECT   12   13   21   30
CONECT   13   14   14   15
CONECT   15   16   18   18
CONECT   16   17   31   32
CONECT   17   33
CONECT   18   19   34
CONECT   19   20   21   35
CONECT   20   36
CONECT   21   22   37
CONECT   22   38
END

HMDB0040692
     RDKit          3D
4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylb...
 38 39  0  0  0  0  0  0  0  0999 V2000
   -3.1087   -2.2909    1.5644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5684   -1.0998    0.8016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9480   -0.8929    0.7540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4692    0.1659    0.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6216    1.0346   -0.5504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2241    0.8340   -0.5081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4442    1.7558   -1.1727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6966   -0.2338    0.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2808   -0.5006    0.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8421   -1.5227    0.9049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2539    0.2251   -0.2970 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0910   -0.0637   -0.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8921    0.9631    0.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4451    2.0115    0.9853 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3398    0.6662    0.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2116    1.3702    1.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1592    2.7400    1.2191 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8550   -0.2664   -0.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0882   -1.0497   -1.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8214   -1.1378   -2.3602 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7799   -0.3640   -1.5004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1212    0.7927   -2.2026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0019   -2.8300    1.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5098   -1.9920    2.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5885   -3.0358    0.9179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6453   -1.5703    1.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5268    0.3847    0.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9881    1.9037   -1.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4660    1.7725   -1.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1897   -1.0039    0.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9378    1.2286    2.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2623    1.0715    1.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3822    3.2952    2.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9060   -0.4728   -0.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9414   -2.0783   -0.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1548   -0.2340   -2.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1749   -1.0675   -2.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4305    1.4916   -2.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
  8  2  1  0
 21 12  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  4 27  1  0
  5 28  1  0
  7 29  1  0
 12 30  1  0
 16 31  1  0
 16 32  1  0
 17 33  1  0
 18 34  1  0
 19 35  1  0
 20 36  1  0
 21 37  1  0
 22 38  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoic acid)	Generator
5,6-Dihydroxy-3-(hydroxymethyl)-2-oxocyclohex-3-en-1-yl 2-hydroxy-6-methylbenzoic acid	Generator

Chemical Formula

C₁₅H₁₆O₇

Average Molecular Weight

308.2833

Monoisotopic Molecular Weight

308.089602866

IUPAC Name

5,6-dihydroxy-3-(hydroxymethyl)-2-oxocyclohex-3-en-1-yl 2-hydroxy-6-methylbenzoate

Traditional Name

5,6-dihydroxy-3-(hydroxymethyl)-2-oxocyclohex-3-en-1-yl 2-hydroxy-6-methylbenzoate

CAS Registry Number

146475-71-0

SMILES

CC1=C(C(=O)OC2C(O)C(O)C=C(CO)C2=O)C(O)=CC=C1

InChI Identifier

InChI=1S/C15H16O7/c1-7-3-2-4-9(17)11(7)15(21)22-14-12(19)8(6-16)5-10(18)13(14)20/h2-5,10,13-14,16-18,20H,6H2,1H3

InChI Key

ZJIDZZXKQOJXMR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-hydroxybenzoic acid esters. These are benzoic acid esters where the benzene ring is ortho-substituted with a hydroxy group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

o-Hydroxybenzoic acid esters

Alternative Parents

Substituents

O-hydroxybenzoic acid ester
Salicylic acid or derivatives
Benzoyl
M-cresol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Cyclohexenone
Phenol
Toluene
Cyclitol or derivatives
Vinylogous acid
Ketone
Cyclic ketone
Secondary alcohol
Carboxylic acid ester
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Alcohol
Organooxygen compound
Primary alcohol
Hydrocarbon derivative
Carbonyl group
Organic oxide
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: HMDB0040692)
Cytoplasm (HMDB: HMDB0040692)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040692)

Source

Exogenous

Exogenous (HMDB: HMDB0040692)

Food

Food (HMDB: HMDB0040692)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Endogenous

Plant

Plant (HMDB: HMDB0040692)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0040692)

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	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	5.06 g/L	ALOGPS
logP	0.38	ALOGPS
logP	1.09	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	9.76	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	124.29 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	76.38 m³·mol⁻¹	ChemAxon
Polarizability	30 Å³	ChemAxon
Number of Rings	2	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]+	172.114	31661259
DarkChem	[M-H]-	167.758	31661259
DeepCCS	[M+H]+	170.317	30932474
DeepCCS	[M-H]-	167.959	30932474
DeepCCS	[M-2H]-	201.992	30932474
DeepCCS	[M+Na]+	177.218	30932474
AllCCS	[M+H]+	171.7	32859911
AllCCS	[M+H-H2O]+	168.4	32859911
AllCCS	[M+NH4]+	174.7	32859911
AllCCS	[M+Na]+	175.5	32859911
AllCCS	[M-H]-	168.7	32859911
AllCCS	[M+Na-2H]-	168.6	32859911
AllCCS	[M+HCOO]-	168.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate)	CC1=C(C(=O)OC2C(O)C(O)C=C(CO)C2=O)C(O)=CC=C1	3893.5	Standard polar	33892256
4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate)	CC1=C(C(=O)OC2C(O)C(O)C=C(CO)C2=O)C(O)=CC=C1	2568.8	Standard non polar	33892256
4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate)	CC1=C(C(=O)OC2C(O)C(O)C=C(CO)C2=O)C(O)=CC=C1	2719.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate),1TMS,isomer #1	CC1=CC=CC(O)=C1C(=O)OC1C(=O)C(CO)=CC(O)C1O[Si](C)(C)C	2681.5	Semi standard non polar	33892256
4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate),1TMS,isomer #2	CC1=CC=CC(O)=C1C(=O)OC1C(=O)C(CO)=CC(O[Si](C)(C)C)C1O	2692.5	Semi standard non polar	33892256
4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate),1TMS,isomer #3	CC1=CC=CC(O)=C1C(=O)OC1C(=O)C(CO[Si](C)(C)C)=CC(O)C1O	2663.0	Semi standard non polar	33892256
4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate),1TMS,isomer #4	CC1=CC=CC(O[Si](C)(C)C)=C1C(=O)OC1C(=O)C(CO)=CC(O)C1O	2696.7	Semi standard non polar	33892256
4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate),1TMS,isomer #5	CC1=CC=CC(O)=C1C(=O)OC1=C(O[Si](C)(C)C)C(CO)=CC(O)C1O	2609.1	Semi standard non polar	33892256
4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate),2TMS,isomer #1	CC1=CC=CC(O[Si](C)(C)C)=C1C(=O)OC1C(=O)C(CO)=CC(O)C1O[Si](C)(C)C	2654.4	Semi standard non polar	33892256
4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate),2TMS,isomer #10	CC1=CC=CC(O[Si](C)(C)C)=C1C(=O)OC1=C(O[Si](C)(C)C)C(CO)=CC(O)C1O	2620.8	Semi standard non polar	33892256
4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate),2TMS,isomer #2	CC1=CC=CC(O)=C1C(=O)OC1C(=O)C(CO[Si](C)(C)C)=CC(O)C1O[Si](C)(C)C	2609.6	Semi standard non polar	33892256
4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate),2TMS,isomer #3	CC1=CC=CC(O)=C1C(=O)OC1C(=O)C(CO)=CC(O[Si](C)(C)C)C1O[Si](C)(C)C	2629.0	Semi standard non polar	33892256
4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate),2TMS,isomer #4	CC1=CC=CC(O)=C1C(=O)OC1=C(O[Si](C)(C)C)C(CO)=CC(O)C1O[Si](C)(C)C	2594.0	Semi standard non polar	33892256
4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate),2TMS,isomer #5	CC1=CC=CC(O[Si](C)(C)C)=C1C(=O)OC1C(=O)C(CO)=CC(O[Si](C)(C)C)C1O	2671.0	Semi standard non polar	33892256
4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate),2TMS,isomer #6	CC1=CC=CC(O)=C1C(=O)OC1C(=O)C(CO[Si](C)(C)C)=CC(O[Si](C)(C)C)C1O	2619.2	Semi standard non polar	33892256
4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate),2TMS,isomer #7	CC1=CC=CC(O)=C1C(=O)OC1=C(O[Si](C)(C)C)C(CO)=CC(O[Si](C)(C)C)C1O	2601.6	Semi standard non polar	33892256
4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate),2TMS,isomer #8	CC1=CC=CC(O[Si](C)(C)C)=C1C(=O)OC1C(=O)C(CO[Si](C)(C)C)=CC(O)C1O	2644.1	Semi standard non polar	33892256
4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate),2TMS,isomer #9	CC1=CC=CC(O)=C1C(=O)OC1=C(O[Si](C)(C)C)C(CO[Si](C)(C)C)=CC(O)C1O	2592.9	Semi standard non polar	33892256
4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate),3TMS,isomer #1	CC1=CC=CC(O[Si](C)(C)C)=C1C(=O)OC1C(=O)C(CO[Si](C)(C)C)=CC(O)C1O[Si](C)(C)C	2638.4	Semi standard non polar	33892256
4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate),3TMS,isomer #10	CC1=CC=CC(O[Si](C)(C)C)=C1C(=O)OC1=C(O[Si](C)(C)C)C(CO[Si](C)(C)C)=CC(O)C1O	2633.2	Semi standard non polar	33892256
4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate),3TMS,isomer #2	CC1=CC=CC(O[Si](C)(C)C)=C1C(=O)OC1C(=O)C(CO)=CC(O[Si](C)(C)C)C1O[Si](C)(C)C	2656.1	Semi standard non polar	33892256
4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate),3TMS,isomer #3	CC1=CC=CC(O[Si](C)(C)C)=C1C(=O)OC1=C(O[Si](C)(C)C)C(CO)=CC(O)C1O[Si](C)(C)C	2633.7	Semi standard non polar	33892256
4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate),3TMS,isomer #4	CC1=CC=CC(O)=C1C(=O)OC1C(=O)C(CO[Si](C)(C)C)=CC(O[Si](C)(C)C)C1O[Si](C)(C)C	2602.4	Semi standard non polar	33892256
4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate),3TMS,isomer #5	CC1=CC=CC(O)=C1C(=O)OC1=C(O[Si](C)(C)C)C(CO[Si](C)(C)C)=CC(O)C1O[Si](C)(C)C	2609.8	Semi standard non polar	33892256
4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate),3TMS,isomer #6	CC1=CC=CC(O)=C1C(=O)OC1=C(O[Si](C)(C)C)C(CO)=CC(O[Si](C)(C)C)C1O[Si](C)(C)C	2595.4	Semi standard non polar	33892256
4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate),3TMS,isomer #7	CC1=CC=CC(O[Si](C)(C)C)=C1C(=O)OC1C(=O)C(CO[Si](C)(C)C)=CC(O[Si](C)(C)C)C1O	2665.8	Semi standard non polar	33892256
4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate),3TMS,isomer #8	CC1=CC=CC(O[Si](C)(C)C)=C1C(=O)OC1=C(O[Si](C)(C)C)C(CO)=CC(O[Si](C)(C)C)C1O	2635.4	Semi standard non polar	33892256
4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate),3TMS,isomer #9	CC1=CC=CC(O)=C1C(=O)OC1=C(O[Si](C)(C)C)C(CO[Si](C)(C)C)=CC(O[Si](C)(C)C)C1O	2601.3	Semi standard non polar	33892256
4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate),4TMS,isomer #1	CC1=CC=CC(O[Si](C)(C)C)=C1C(=O)OC1C(=O)C(CO[Si](C)(C)C)=CC(O[Si](C)(C)C)C1O[Si](C)(C)C	2651.3	Semi standard non polar	33892256
4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate),4TMS,isomer #2	CC1=CC=CC(O[Si](C)(C)C)=C1C(=O)OC1=C(O[Si](C)(C)C)C(CO[Si](C)(C)C)=CC(O)C1O[Si](C)(C)C	2681.5	Semi standard non polar	33892256
4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate),4TMS,isomer #3	CC1=CC=CC(O[Si](C)(C)C)=C1C(=O)OC1=C(O[Si](C)(C)C)C(CO)=CC(O[Si](C)(C)C)C1O[Si](C)(C)C	2648.8	Semi standard non polar	33892256
4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate),4TMS,isomer #4	CC1=CC=CC(O)=C1C(=O)OC1=C(O[Si](C)(C)C)C(CO[Si](C)(C)C)=CC(O[Si](C)(C)C)C1O[Si](C)(C)C	2598.6	Semi standard non polar	33892256
4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate),4TMS,isomer #5	CC1=CC=CC(O[Si](C)(C)C)=C1C(=O)OC1=C(O[Si](C)(C)C)C(CO[Si](C)(C)C)=CC(O[Si](C)(C)C)C1O	2669.6	Semi standard non polar	33892256
4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate),5TMS,isomer #1	CC1=CC=CC(O[Si](C)(C)C)=C1C(=O)OC1=C(O[Si](C)(C)C)C(CO[Si](C)(C)C)=CC(O[Si](C)(C)C)C1O[Si](C)(C)C	2674.7	Semi standard non polar	33892256
4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate),5TMS,isomer #1	CC1=CC=CC(O[Si](C)(C)C)=C1C(=O)OC1=C(O[Si](C)(C)C)C(CO[Si](C)(C)C)=CC(O[Si](C)(C)C)C1O[Si](C)(C)C	2676.0	Standard non polar	33892256
4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate),1TBDMS,isomer #1	CC1=CC=CC(O)=C1C(=O)OC1C(=O)C(CO)=CC(O)C1O[Si](C)(C)C(C)(C)C	2940.2	Semi standard non polar	33892256
4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate),1TBDMS,isomer #2	CC1=CC=CC(O)=C1C(=O)OC1C(=O)C(CO)=CC(O[Si](C)(C)C(C)(C)C)C1O	2938.5	Semi standard non polar	33892256
4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate),1TBDMS,isomer #3	CC1=CC=CC(O)=C1C(=O)OC1C(=O)C(CO[Si](C)(C)C(C)(C)C)=CC(O)C1O	2912.0	Semi standard non polar	33892256
4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate),1TBDMS,isomer #4	CC1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1C(=O)OC1C(=O)C(CO)=CC(O)C1O	2927.1	Semi standard non polar	33892256
4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate),1TBDMS,isomer #5	CC1=CC=CC(O)=C1C(=O)OC1=C(O[Si](C)(C)C(C)(C)C)C(CO)=CC(O)C1O	2868.6	Semi standard non polar	33892256
4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate),2TBDMS,isomer #1	CC1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1C(=O)OC1C(=O)C(CO)=CC(O)C1O[Si](C)(C)C(C)(C)C	3133.9	Semi standard non polar	33892256
4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate),2TBDMS,isomer #10	CC1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1C(=O)OC1=C(O[Si](C)(C)C(C)(C)C)C(CO)=CC(O)C1O	3107.9	Semi standard non polar	33892256
4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate),2TBDMS,isomer #2	CC1=CC=CC(O)=C1C(=O)OC1C(=O)C(CO[Si](C)(C)C(C)(C)C)=CC(O)C1O[Si](C)(C)C(C)(C)C	3093.8	Semi standard non polar	33892256
4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate),2TBDMS,isomer #3	CC1=CC=CC(O)=C1C(=O)OC1C(=O)C(CO)=CC(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3124.1	Semi standard non polar	33892256
4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate),2TBDMS,isomer #4	CC1=CC=CC(O)=C1C(=O)OC1=C(O[Si](C)(C)C(C)(C)C)C(CO)=CC(O)C1O[Si](C)(C)C(C)(C)C	3072.9	Semi standard non polar	33892256
4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate),2TBDMS,isomer #5	CC1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1C(=O)OC1C(=O)C(CO)=CC(O[Si](C)(C)C(C)(C)C)C1O	3138.7	Semi standard non polar	33892256
4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate),2TBDMS,isomer #6	CC1=CC=CC(O)=C1C(=O)OC1C(=O)C(CO[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)C1O	3099.7	Semi standard non polar	33892256
4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate),2TBDMS,isomer #7	CC1=CC=CC(O)=C1C(=O)OC1=C(O[Si](C)(C)C(C)(C)C)C(CO)=CC(O[Si](C)(C)C(C)(C)C)C1O	3088.4	Semi standard non polar	33892256
4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate),2TBDMS,isomer #8	CC1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1C(=O)OC1C(=O)C(CO[Si](C)(C)C(C)(C)C)=CC(O)C1O	3100.5	Semi standard non polar	33892256
4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate),2TBDMS,isomer #9	CC1=CC=CC(O)=C1C(=O)OC1=C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)=CC(O)C1O	3067.5	Semi standard non polar	33892256
4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate),3TBDMS,isomer #1	CC1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1C(=O)OC1C(=O)C(CO[Si](C)(C)C(C)(C)C)=CC(O)C1O[Si](C)(C)C(C)(C)C	3315.4	Semi standard non polar	33892256
4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate),3TBDMS,isomer #10	CC1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1C(=O)OC1=C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)=CC(O)C1O	3319.2	Semi standard non polar	33892256
4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate),3TBDMS,isomer #2	CC1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1C(=O)OC1C(=O)C(CO)=CC(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3332.6	Semi standard non polar	33892256
4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate),3TBDMS,isomer #3	CC1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1C(=O)OC1=C(O[Si](C)(C)C(C)(C)C)C(CO)=CC(O)C1O[Si](C)(C)C(C)(C)C	3313.9	Semi standard non polar	33892256
4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate),3TBDMS,isomer #4	CC1=CC=CC(O)=C1C(=O)OC1C(=O)C(CO[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3297.7	Semi standard non polar	33892256
4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate),3TBDMS,isomer #5	CC1=CC=CC(O)=C1C(=O)OC1=C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)=CC(O)C1O[Si](C)(C)C(C)(C)C	3277.4	Semi standard non polar	33892256
4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate),3TBDMS,isomer #6	CC1=CC=CC(O)=C1C(=O)OC1=C(O[Si](C)(C)C(C)(C)C)C(CO)=CC(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3257.2	Semi standard non polar	33892256
4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate),3TBDMS,isomer #7	CC1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1C(=O)OC1C(=O)C(CO[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)C1O	3333.1	Semi standard non polar	33892256
4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate),3TBDMS,isomer #8	CC1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1C(=O)OC1=C(O[Si](C)(C)C(C)(C)C)C(CO)=CC(O[Si](C)(C)C(C)(C)C)C1O	3323.9	Semi standard non polar	33892256
4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate),3TBDMS,isomer #9	CC1=CC=CC(O)=C1C(=O)OC1=C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)C1O	3271.6	Semi standard non polar	33892256
4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate),4TBDMS,isomer #1	CC1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1C(=O)OC1C(=O)C(CO[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3502.5	Semi standard non polar	33892256
4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate),4TBDMS,isomer #2	CC1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1C(=O)OC1=C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)=CC(O)C1O[Si](C)(C)C(C)(C)C	3511.8	Semi standard non polar	33892256
4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate),4TBDMS,isomer #3	CC1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1C(=O)OC1=C(O[Si](C)(C)C(C)(C)C)C(CO)=CC(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3480.1	Semi standard non polar	33892256
4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate),4TBDMS,isomer #4	CC1=CC=CC(O)=C1C(=O)OC1=C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3430.1	Semi standard non polar	33892256
4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate),4TBDMS,isomer #5	CC1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1C(=O)OC1=C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)C1O	3501.6	Semi standard non polar	33892256
4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate),5TBDMS,isomer #1	CC1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1C(=O)OC1=C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3659.7	Semi standard non polar	33892256
4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate),5TBDMS,isomer #1	CC1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1C(=O)OC1=C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3512.3	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate) GC-MS (Non-derivatized) - 70eV, Positive	splash10-000l-9410000000-758cc2b54f6bf18d8580	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate) GC-MS (4 TMS) - 70eV, Positive	splash10-053r-2293080000-90c6536a7d067d5cc9da	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate) 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 - 4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate) 10V, Positive-QTOF	splash10-0a4l-0987000000-18a2dcb963cadc098d53	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate) 20V, Positive-QTOF	splash10-052u-0961000000-5f295d3f12b7504f3b0f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate) 40V, Positive-QTOF	splash10-052r-9800000000-48ed3d30485c0b5c6859	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate) 10V, Negative-QTOF	splash10-0a4i-0549000000-2f953dbc68471c0dc810	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate) 20V, Negative-QTOF	splash10-0a4i-0931000000-bb7923398079220ceedb	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate) 40V, Negative-QTOF	splash10-0a4i-1900000000-f6535998b006e25cf2ee	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate) 10V, Positive-QTOF	splash10-052f-0394000000-b3722ed09feb088178e3	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate) 20V, Positive-QTOF	splash10-052r-1920000000-11871629e30545587856	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate) 40V, Positive-QTOF	splash10-0673-6900000000-2aee85abc1a539db50db	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate) 10V, Negative-QTOF	splash10-0pc9-0922000000-e03a598318cbd4adab4b	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate) 20V, Negative-QTOF	splash10-0a6r-0910000000-968206ea7a784c988636	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate) 40V, Negative-QTOF	splash10-0a4i-3900000000-f18b484958dd2964f12e	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)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB020494

KNApSAcK ID

Not Available

Chemspider ID

20057935

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

22297980

PDB ID

Not Available

ChEBI ID

174940

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 4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate) (HMDB0040692)

MOL for HMDB0040692 (4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate))

3D MOL for HMDB0040692 (4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate))

3D SDF for HMDB0040692 (4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate))

3D-SDF for HMDB0040692 (4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate))

PDB for HMDB0040692 (4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate))

3D PDB for HMDB0040692 (4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate))

SMILES for HMDB0040692 (4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate))

INCHI for HMDB0040692 (4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate))

Structure for HMDB0040692 (4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate))

3D Structure for HMDB0040692 (4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra