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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:26:25 UTC

Update Date

2022-03-07 02:55:14 UTC

HMDB ID

HMDB0037200

Secondary Accession Numbers

HMDB37200

Metabolite Identification

Common Name

2-Galloyl-1,4-galactarolactone methyl ester

Description

2-Galloyl-1,4-galactarolactone methyl ester belongs to the class of organic compounds known as galloyl esters. These are organic compounds that contain an ester derivative of 3,4,5-trihydroxybenzoic acid. 2-Galloyl-1,4-galactarolactone methyl ester has been detected, but not quantified in, fruits. This could make 2-galloyl-1,4-galactarolactone methyl ester a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-Galloyl-1,4-galactarolactone methyl ester.

Structure

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

HMDB0037200
     RDKit          3D
2-Galloyl-1,4-galactarolactone methyl ester
 39 40  0  0  0  0  0  0  0  0999 V2000
    7.1340   -0.6970   -0.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8180   -0.4790   -0.7523 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0112    0.5481   -0.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4677    1.3337    0.5540 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6391    0.7776   -0.8793 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0738    1.8809   -0.2722 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7953   -0.4442   -0.5820 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6931   -0.7121    0.7798 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4447   -0.3156    1.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1218   -0.4535    2.4676 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6636    0.2466    0.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6739   -0.1496    0.1378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6721    0.8065    0.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3259    2.0110    0.0357 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1013    0.4411    0.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0686    1.4060    0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4012    1.0617    0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3511    2.0777   -0.0483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8236   -0.2662    0.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1879   -0.5440    0.0494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8469   -1.2302    0.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1959   -2.5641    0.1672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5034   -0.8725    0.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3958   -0.2910   -1.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8914   -1.5577   -1.3767 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3766   -1.7598   -0.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1253   -0.5036    0.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8678   -0.0261   -0.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6537    0.9641   -1.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7627    2.5381    0.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2593   -1.2931   -1.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7537    1.3472    0.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7479    2.4530   -0.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3148    1.8504   -0.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5277   -1.4883    0.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1127   -2.9324    0.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7273   -1.6396    0.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3103    0.4048   -1.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3237   -1.9286   -0.6670 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
  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  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  2  0
 11 24  1  0
 24 25  1  0
 24  7  1  0
 23 15  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  5 29  1  0
  6 30  1  0
  7 31  1  0
 11 32  1  0
 16 33  1  0
 18 34  1  0
 20 35  1  0
 22 36  1  0
 23 37  1  0
 24 38  1  0
 25 39  1  0
M  END


  Mrv0541 05061309382D          

 25 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4522   -4.9070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962   -5.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6318   -4.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9372   -5.5744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7811   -6.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6016   -6.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0964   -2.9599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -3.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1468   -4.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -3.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7577   -5.4882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4456   -7.1680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0865   -6.9955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8810   -2.7050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4824   -3.5721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5315   -4.4120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7615   -2.9599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3264   -4.4120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  5  2  0  0  0  0
  7  6  1  0  0  0  0
 10  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  8  1  0  0  0  0
 12  4  1  0  0  0  0
 13  9  1  0  0  0  0
 14 11  1  0  0  0  0
 15  5  1  0  0  0  0
 16  6  1  0  0  0  0
 17  7  1  0  0  0  0
 18  8  1  0  0  0  0
 19  9  1  0  0  0  0
 20 12  2  0  0  0  0
 21 13  2  0  0  0  0
 22 14  2  0  0  0  0
 23  1  1  0  0  0  0
 23 13  1  0  0  0  0
 24 10  1  0  0  0  0
 24 14  1  0  0  0  0
 25 11  1  0  0  0  0
 25 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037200

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)C(O)C1OC(=O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C14H14O11/c1-23-13(21)9(19)10-8(18)11(14(22)24-10)25-12(20)4-2-5(15)7(17)6(16)3-4/h2-3,8-11,15-19H,1H3

> <INCHI_KEY>
DTDWLEXEERIYFQ-UHFFFAOYSA-N

> <FORMULA>
C14H14O11

> <MOLECULAR_WEIGHT>
358.2544

> <EXACT_MASS>
358.05361129

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
31.284714594965894

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-hydroxy-5-(1-hydroxy-2-methoxy-2-oxoethyl)-2-oxooxolan-3-yl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
0.38

> <JCHEM_LOGP>
-0.694500708333333

> <ALOGPS_LOGS>
-1.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.11635388288198

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.097112454795639

> <JCHEM_PKA_STRONGEST_BASIC>
-3.760868692310159

> <JCHEM_POLAR_SURFACE_AREA>
180.04999999999995

> <JCHEM_REFRACTIVITY>
75.17999999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.89e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-5-(1-hydroxy-2-methoxy-2-oxoethyl)-2-oxooxolan-3-yl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037200
     RDKit          3D
2-Galloyl-1,4-galactarolactone methyl ester
 39 40  0  0  0  0  0  0  0  0999 V2000
    7.1340   -0.6970   -0.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8180   -0.4790   -0.7523 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0112    0.5481   -0.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4677    1.3337    0.5540 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6391    0.7776   -0.8793 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0738    1.8809   -0.2722 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7953   -0.4442   -0.5820 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6931   -0.7121    0.7798 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4447   -0.3156    1.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1218   -0.4535    2.4676 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6636    0.2466    0.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6739   -0.1496    0.1378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6721    0.8065    0.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3259    2.0110    0.0357 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1013    0.4411    0.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0686    1.4060    0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4012    1.0617    0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3511    2.0777   -0.0483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8236   -0.2662    0.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1879   -0.5440    0.0494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8469   -1.2302    0.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1959   -2.5641    0.1672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5034   -0.8725    0.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3958   -0.2910   -1.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8914   -1.5577   -1.3767 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3766   -1.7598   -0.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1253   -0.5036    0.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8678   -0.0261   -0.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6537    0.9641   -1.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7627    2.5381    0.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2593   -1.2931   -1.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7537    1.3472    0.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7479    2.4530   -0.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3148    1.8504   -0.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5277   -1.4883    0.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1127   -2.9324    0.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7273   -1.6396    0.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3103    0.4048   -1.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3237   -1.9286   -0.6670 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
  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  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  2  0
 11 24  1  0
 24 25  1  0
 24  7  1  0
 23 15  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  5 29  1  0
  6 30  1  0
  7 31  1  0
 11 32  1  0
 16 33  1  0
 18 34  1  0
 20 35  1  0
 22 36  1  0
 23 37  1  0
 24 38  1  0
 25 39  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       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.311  -9.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.153 -10.728   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.779  -9.321   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.216 -10.406   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.058 -11.973   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.590 -11.812   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.913  -5.525   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.437  -6.990   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.874  -8.075   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.897  -6.990   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      10.748 -10.245   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       6.432 -13.380   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       9.495 -13.058   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       5.378  -5.049   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       6.500  -6.668   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       0.992  -8.236   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       1.421  -5.525   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       4.343  -8.236   0.000  0.00  0.00           O+0
CONECT    1   23                                                            
CONECT    2    4    5                                                       
CONECT    3    4    6                                                       
CONECT    4    2    3   12                                                  
CONECT    5    2    7   15                                                  
CONECT    6    3    7   16                                                  
CONECT    7    5    6   17                                                  
CONECT    8   10   11   18                                                  
CONECT    9   10   13   19                                                  
CONECT   10    8    9   24                                                  
CONECT   11    8   14   25                                                  
CONECT   12    4   20   25                                                  
CONECT   13    9   21   23                                                  
CONECT   14   11   22   24                                                  
CONECT   15    5                                                            
CONECT   16    6                                                            
CONECT   17    7                                                            
CONECT   18    8                                                            
CONECT   19    9                                                            
CONECT   20   12                                                            
CONECT   21   13                                                            
CONECT   22   14                                                            
CONECT   23    1   13                                                       
CONECT   24   10   14                                                       
CONECT   25   11   12                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   52    0
END

COMPND    HMDB0037200
HETATM    1  C1  UNL     1       7.134  -0.697  -0.230  1.00  0.00           C  
HETATM    2  O1  UNL     1       5.818  -0.479  -0.752  1.00  0.00           O  
HETATM    3  C2  UNL     1       5.011   0.548  -0.337  1.00  0.00           C  
HETATM    4  O2  UNL     1       5.468   1.334   0.554  1.00  0.00           O  
HETATM    5  C3  UNL     1       3.639   0.778  -0.879  1.00  0.00           C  
HETATM    6  O3  UNL     1       3.074   1.881  -0.272  1.00  0.00           O  
HETATM    7  C4  UNL     1       2.795  -0.444  -0.582  1.00  0.00           C  
HETATM    8  O4  UNL     1       2.693  -0.712   0.780  1.00  0.00           O  
HETATM    9  C5  UNL     1       1.445  -0.316   1.259  1.00  0.00           C  
HETATM   10  O5  UNL     1       1.122  -0.454   2.468  1.00  0.00           O  
HETATM   11  C6  UNL     1       0.664   0.247   0.143  1.00  0.00           C  
HETATM   12  O6  UNL     1      -0.674  -0.150   0.138  1.00  0.00           O  
HETATM   13  C7  UNL     1      -1.672   0.806   0.081  1.00  0.00           C  
HETATM   14  O7  UNL     1      -1.326   2.011   0.036  1.00  0.00           O  
HETATM   15  C8  UNL     1      -3.101   0.441   0.074  1.00  0.00           C  
HETATM   16  C9  UNL     1      -4.069   1.406   0.017  1.00  0.00           C  
HETATM   17  C10 UNL     1      -5.401   1.062   0.010  1.00  0.00           C  
HETATM   18  O8  UNL     1      -6.351   2.078  -0.048  1.00  0.00           O  
HETATM   19  C11 UNL     1      -5.824  -0.266   0.060  1.00  0.00           C  
HETATM   20  O9  UNL     1      -7.188  -0.544   0.049  1.00  0.00           O  
HETATM   21  C12 UNL     1      -4.847  -1.230   0.116  1.00  0.00           C  
HETATM   22  O10 UNL     1      -5.196  -2.564   0.167  1.00  0.00           O  
HETATM   23  C13 UNL     1      -3.503  -0.872   0.123  1.00  0.00           C  
HETATM   24  C14 UNL     1       1.396  -0.291  -1.077  1.00  0.00           C  
HETATM   25  O11 UNL     1       0.891  -1.558  -1.377  1.00  0.00           O  
HETATM   26  H1  UNL     1       7.377  -1.760  -0.373  1.00  0.00           H  
HETATM   27  H2  UNL     1       7.125  -0.504   0.864  1.00  0.00           H  
HETATM   28  H3  UNL     1       7.868  -0.026  -0.698  1.00  0.00           H  
HETATM   29  H4  UNL     1       3.654   0.964  -1.970  1.00  0.00           H  
HETATM   30  H5  UNL     1       3.763   2.538   0.051  1.00  0.00           H  
HETATM   31  H6  UNL     1       3.259  -1.293  -1.154  1.00  0.00           H  
HETATM   32  H7  UNL     1       0.754   1.347   0.097  1.00  0.00           H  
HETATM   33  H8  UNL     1      -3.748   2.453  -0.022  1.00  0.00           H  
HETATM   34  H9  UNL     1      -7.315   1.850  -0.054  1.00  0.00           H  
HETATM   35  H10 UNL     1      -7.528  -1.488   0.084  1.00  0.00           H  
HETATM   36  H11 UNL     1      -6.113  -2.932   0.168  1.00  0.00           H  
HETATM   37  H12 UNL     1      -2.727  -1.640   0.168  1.00  0.00           H  
HETATM   38  H13 UNL     1       1.310   0.405  -1.941  1.00  0.00           H  
HETATM   39  H14 UNL     1       0.324  -1.929  -0.667  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6    7   29
CONECT    6   30
CONECT    7    8   24   31
CONECT    8    9
CONECT    9   10   10   11
CONECT   11   12   24   32
CONECT   12   13
CONECT   13   14   14   15
CONECT   15   16   16   23
CONECT   16   17   33
CONECT   17   18   19   19
CONECT   18   34
CONECT   19   20   21
CONECT   20   35
CONECT   21   22   23   23
CONECT   22   36
CONECT   23   37
CONECT   24   25   38
CONECT   25   39
END

HMDB0037200
     RDKit          3D
2-Galloyl-1,4-galactarolactone methyl ester
 39 40  0  0  0  0  0  0  0  0999 V2000
    7.1340   -0.6970   -0.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8180   -0.4790   -0.7523 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0112    0.5481   -0.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4677    1.3337    0.5540 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6391    0.7776   -0.8793 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0738    1.8809   -0.2722 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7953   -0.4442   -0.5820 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6931   -0.7121    0.7798 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4447   -0.3156    1.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1218   -0.4535    2.4676 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6636    0.2466    0.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6739   -0.1496    0.1378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6721    0.8065    0.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3259    2.0110    0.0357 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1013    0.4411    0.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0686    1.4060    0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4012    1.0617    0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3511    2.0777   -0.0483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8236   -0.2662    0.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1879   -0.5440    0.0494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8469   -1.2302    0.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1959   -2.5641    0.1672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5034   -0.8725    0.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3958   -0.2910   -1.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8914   -1.5577   -1.3767 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3766   -1.7598   -0.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1253   -0.5036    0.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8678   -0.0261   -0.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6537    0.9641   -1.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7627    2.5381    0.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2593   -1.2931   -1.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7537    1.3472    0.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7479    2.4530   -0.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3148    1.8504   -0.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5277   -1.4883    0.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1127   -2.9324    0.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7273   -1.6396    0.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3103    0.4048   -1.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3237   -1.9286   -0.6670 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
  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  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  2  0
 11 24  1  0
 24 25  1  0
 24  7  1  0
 23 15  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  5 29  1  0
  6 30  1  0
  7 31  1  0
 11 32  1  0
 16 33  1  0
 18 34  1  0
 20 35  1  0
 22 36  1  0
 23 37  1  0
 24 38  1  0
 25 39  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
4-Hydroxy-5-(1-hydroxy-2-methoxy-2-oxoethyl)-2-oxooxolan-3-yl 3,4,5-trihydroxybenzoic acid	HMDB

Chemical Formula

C₁₄H₁₄O₁₁

Average Molecular Weight

358.2544

Monoisotopic Molecular Weight

358.05361129

IUPAC Name

4-hydroxy-5-(1-hydroxy-2-methoxy-2-oxoethyl)-2-oxooxolan-3-yl 3,4,5-trihydroxybenzoate

Traditional Name

4-hydroxy-5-(1-hydroxy-2-methoxy-2-oxoethyl)-2-oxooxolan-3-yl 3,4,5-trihydroxybenzoate

CAS Registry Number

Not Available

SMILES

COC(=O)C(O)C1OC(=O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O

InChI Identifier

InChI=1S/C14H14O11/c1-23-13(21)9(19)10-8(18)11(14(22)24-10)25-12(20)4-2-5(15)7(17)6(16)3-4/h2-3,8-11,15-19H,1H3

InChI Key

DTDWLEXEERIYFQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as galloyl esters. These are organic compounds that contain an ester derivative of 3,4,5-trihydroxybenzoic acid.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Galloyl esters

Alternative Parents

Substituents

Galloyl ester
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
Benzoate ester
Benzenetriol
Tricarboxylic acid or derivatives
Pyrogallol derivative
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Gamma butyrolactone
Methyl ester
Tetrahydrofuran
Carboxylic acid ester
Lactone
Secondary alcohol
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Polyol
Organooxygen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0037200)
Cytoplasm (HMDB: HMDB0037200)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037200)

Source

Exogenous

Exogenous (HMDB: HMDB0037200)

Food

Food (HMDB: HMDB0037200)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0037200)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0037200)

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	8.89 g/L	ALOGPS
logP	0.38	ALOGPS
logP	-0.69	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	8.1	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	180.05 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	75.18 m³·mol⁻¹	ChemAxon
Polarizability	31.28 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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]+	182.915	31661259
DarkChem	[M-H]-	176.775	31661259
DeepCCS	[M+H]+	175.795	30932474
DeepCCS	[M-H]-	173.437	30932474
DeepCCS	[M-2H]-	207.574	30932474
DeepCCS	[M+Na]+	183.041	30932474
AllCCS	[M+H]+	178.5	32859911
AllCCS	[M+H-H2O]+	175.7	32859911
AllCCS	[M+NH4]+	181.2	32859911
AllCCS	[M+Na]+	181.9	32859911
AllCCS	[M-H]-	176.0	32859911
AllCCS	[M+Na-2H]-	175.9	32859911
AllCCS	[M+HCOO]-	175.9	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.	3.11 minutes	32390414
Predicted by Siyang on May 30, 2022	12.8631 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	5.84 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	117.6 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1385.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	254.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	61.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	149.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	65.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	397.5 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	423.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	727.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	756.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	235.1 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	1410.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	232.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	269.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	712.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	194.3 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	469.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Galloyl-1,4-galactarolactone methyl ester	COC(=O)C(O)C1OC(=O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O	4771.1	Standard polar	33892256
2-Galloyl-1,4-galactarolactone methyl ester	COC(=O)C(O)C1OC(=O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O	2911.1	Standard non polar	33892256
2-Galloyl-1,4-galactarolactone methyl ester	COC(=O)C(O)C1OC(=O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O	3053.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Galloyl-1,4-galactarolactone methyl ester,1TMS,isomer #1	COC(=O)C(O[Si](C)(C)C)C1OC(=O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O	3015.1	Semi standard non polar	33892256
2-Galloyl-1,4-galactarolactone methyl ester,1TMS,isomer #2	COC(=O)C(O)C1OC(=O)C(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C1O	2909.6	Semi standard non polar	33892256
2-Galloyl-1,4-galactarolactone methyl ester,1TMS,isomer #3	COC(=O)C(O)C1OC(=O)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C1O	2965.5	Semi standard non polar	33892256
2-Galloyl-1,4-galactarolactone methyl ester,1TMS,isomer #4	COC(=O)C(O)C1OC(=O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O[Si](C)(C)C	2994.4	Semi standard non polar	33892256
2-Galloyl-1,4-galactarolactone methyl ester,2TMS,isomer #1	COC(=O)C(O[Si](C)(C)C)C1OC(=O)C(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C1O	2905.8	Semi standard non polar	33892256
2-Galloyl-1,4-galactarolactone methyl ester,2TMS,isomer #2	COC(=O)C(O[Si](C)(C)C)C1OC(=O)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C1O	2973.1	Semi standard non polar	33892256
2-Galloyl-1,4-galactarolactone methyl ester,2TMS,isomer #3	COC(=O)C(O[Si](C)(C)C)C1OC(=O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O[Si](C)(C)C	3001.1	Semi standard non polar	33892256
2-Galloyl-1,4-galactarolactone methyl ester,2TMS,isomer #4	COC(=O)C(O)C1OC(=O)C(OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C1O	2975.7	Semi standard non polar	33892256
2-Galloyl-1,4-galactarolactone methyl ester,2TMS,isomer #5	COC(=O)C(O)C1OC(=O)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C1O	2955.1	Semi standard non polar	33892256
2-Galloyl-1,4-galactarolactone methyl ester,2TMS,isomer #6	COC(=O)C(O)C1OC(=O)C(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C1O[Si](C)(C)C	2887.5	Semi standard non polar	33892256
2-Galloyl-1,4-galactarolactone methyl ester,2TMS,isomer #7	COC(=O)C(O)C1OC(=O)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C1O[Si](C)(C)C	2955.3	Semi standard non polar	33892256
2-Galloyl-1,4-galactarolactone methyl ester,3TMS,isomer #1	COC(=O)C(O[Si](C)(C)C)C1OC(=O)C(OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C1O	2974.2	Semi standard non polar	33892256
2-Galloyl-1,4-galactarolactone methyl ester,3TMS,isomer #2	COC(=O)C(O[Si](C)(C)C)C1OC(=O)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C1O	2939.5	Semi standard non polar	33892256
2-Galloyl-1,4-galactarolactone methyl ester,3TMS,isomer #3	COC(=O)C(O[Si](C)(C)C)C1OC(=O)C(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C1O[Si](C)(C)C	2875.1	Semi standard non polar	33892256
2-Galloyl-1,4-galactarolactone methyl ester,3TMS,isomer #4	COC(=O)C(O[Si](C)(C)C)C1OC(=O)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C1O[Si](C)(C)C	2926.9	Semi standard non polar	33892256
2-Galloyl-1,4-galactarolactone methyl ester,3TMS,isomer #5	COC(=O)C(O)C1OC(=O)C(OC(=O)C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C1O	2931.9	Semi standard non polar	33892256
2-Galloyl-1,4-galactarolactone methyl ester,3TMS,isomer #6	COC(=O)C(O)C1OC(=O)C(OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C1O[Si](C)(C)C	2946.0	Semi standard non polar	33892256
2-Galloyl-1,4-galactarolactone methyl ester,3TMS,isomer #7	COC(=O)C(O)C1OC(=O)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C1O[Si](C)(C)C	2915.1	Semi standard non polar	33892256
2-Galloyl-1,4-galactarolactone methyl ester,4TMS,isomer #1	COC(=O)C(O[Si](C)(C)C)C1OC(=O)C(OC(=O)C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C1O	2927.9	Semi standard non polar	33892256
2-Galloyl-1,4-galactarolactone methyl ester,4TMS,isomer #2	COC(=O)C(O[Si](C)(C)C)C1OC(=O)C(OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C1O[Si](C)(C)C	2929.0	Semi standard non polar	33892256
2-Galloyl-1,4-galactarolactone methyl ester,4TMS,isomer #3	COC(=O)C(O[Si](C)(C)C)C1OC(=O)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C1O[Si](C)(C)C	2909.5	Semi standard non polar	33892256
2-Galloyl-1,4-galactarolactone methyl ester,4TMS,isomer #4	COC(=O)C(O)C1OC(=O)C(OC(=O)C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C1O[Si](C)(C)C	2892.5	Semi standard non polar	33892256
2-Galloyl-1,4-galactarolactone methyl ester,5TMS,isomer #1	COC(=O)C(O[Si](C)(C)C)C1OC(=O)C(OC(=O)C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C1O[Si](C)(C)C	2922.0	Semi standard non polar	33892256
2-Galloyl-1,4-galactarolactone methyl ester,1TBDMS,isomer #1	COC(=O)C(O[Si](C)(C)C(C)(C)C)C1OC(=O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O	3256.7	Semi standard non polar	33892256
2-Galloyl-1,4-galactarolactone methyl ester,1TBDMS,isomer #2	COC(=O)C(O)C1OC(=O)C(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C1O	3186.1	Semi standard non polar	33892256
2-Galloyl-1,4-galactarolactone methyl ester,1TBDMS,isomer #3	COC(=O)C(O)C1OC(=O)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C1O	3200.1	Semi standard non polar	33892256
2-Galloyl-1,4-galactarolactone methyl ester,1TBDMS,isomer #4	COC(=O)C(O)C1OC(=O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O[Si](C)(C)C(C)(C)C	3245.4	Semi standard non polar	33892256
2-Galloyl-1,4-galactarolactone methyl ester,2TBDMS,isomer #1	COC(=O)C(O[Si](C)(C)C(C)(C)C)C1OC(=O)C(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C1O	3379.8	Semi standard non polar	33892256
2-Galloyl-1,4-galactarolactone methyl ester,2TBDMS,isomer #2	COC(=O)C(O[Si](C)(C)C(C)(C)C)C1OC(=O)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C1O	3445.9	Semi standard non polar	33892256
2-Galloyl-1,4-galactarolactone methyl ester,2TBDMS,isomer #3	COC(=O)C(O[Si](C)(C)C(C)(C)C)C1OC(=O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O[Si](C)(C)C(C)(C)C	3415.6	Semi standard non polar	33892256
2-Galloyl-1,4-galactarolactone methyl ester,2TBDMS,isomer #4	COC(=O)C(O)C1OC(=O)C(OC(=O)C2=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C1O	3441.6	Semi standard non polar	33892256
2-Galloyl-1,4-galactarolactone methyl ester,2TBDMS,isomer #5	COC(=O)C(O)C1OC(=O)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C1O	3398.7	Semi standard non polar	33892256
2-Galloyl-1,4-galactarolactone methyl ester,2TBDMS,isomer #6	COC(=O)C(O)C1OC(=O)C(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C1O[Si](C)(C)C(C)(C)C	3395.3	Semi standard non polar	33892256
2-Galloyl-1,4-galactarolactone methyl ester,2TBDMS,isomer #7	COC(=O)C(O)C1OC(=O)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C1O[Si](C)(C)C(C)(C)C	3441.2	Semi standard non polar	33892256
2-Galloyl-1,4-galactarolactone methyl ester,3TBDMS,isomer #1	COC(=O)C(O[Si](C)(C)C(C)(C)C)C1OC(=O)C(OC(=O)C2=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C1O	3647.4	Semi standard non polar	33892256
2-Galloyl-1,4-galactarolactone methyl ester,3TBDMS,isomer #2	COC(=O)C(O[Si](C)(C)C(C)(C)C)C1OC(=O)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C1O	3610.0	Semi standard non polar	33892256
2-Galloyl-1,4-galactarolactone methyl ester,3TBDMS,isomer #3	COC(=O)C(O[Si](C)(C)C(C)(C)C)C1OC(=O)C(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C1O[Si](C)(C)C(C)(C)C	3545.5	Semi standard non polar	33892256
2-Galloyl-1,4-galactarolactone methyl ester,3TBDMS,isomer #4	COC(=O)C(O[Si](C)(C)C(C)(C)C)C1OC(=O)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C1O[Si](C)(C)C(C)(C)C	3632.9	Semi standard non polar	33892256
2-Galloyl-1,4-galactarolactone methyl ester,3TBDMS,isomer #5	COC(=O)C(O)C1OC(=O)C(OC(=O)C2=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C1O	3579.0	Semi standard non polar	33892256
2-Galloyl-1,4-galactarolactone methyl ester,3TBDMS,isomer #6	COC(=O)C(O)C1OC(=O)C(OC(=O)C2=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C1O[Si](C)(C)C(C)(C)C	3633.3	Semi standard non polar	33892256
2-Galloyl-1,4-galactarolactone methyl ester,3TBDMS,isomer #7	COC(=O)C(O)C1OC(=O)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C1O[Si](C)(C)C(C)(C)C	3592.8	Semi standard non polar	33892256
2-Galloyl-1,4-galactarolactone methyl ester,4TBDMS,isomer #1	COC(=O)C(O[Si](C)(C)C(C)(C)C)C1OC(=O)C(OC(=O)C2=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C1O	3766.0	Semi standard non polar	33892256
2-Galloyl-1,4-galactarolactone methyl ester,4TBDMS,isomer #2	COC(=O)C(O[Si](C)(C)C(C)(C)C)C1OC(=O)C(OC(=O)C2=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C1O[Si](C)(C)C(C)(C)C	3816.1	Semi standard non polar	33892256
2-Galloyl-1,4-galactarolactone methyl ester,4TBDMS,isomer #3	COC(=O)C(O[Si](C)(C)C(C)(C)C)C1OC(=O)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C1O[Si](C)(C)C(C)(C)C	3777.7	Semi standard non polar	33892256
2-Galloyl-1,4-galactarolactone methyl ester,4TBDMS,isomer #4	COC(=O)C(O)C1OC(=O)C(OC(=O)C2=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C1O[Si](C)(C)C(C)(C)C	3743.9	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 - 2-Galloyl-1,4-galactarolactone methyl ester GC-MS (Non-derivatized) - 70eV, Positive	splash10-004l-9723000000-588a1d3e9ae42c31ab6b	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Galloyl-1,4-galactarolactone methyl ester GC-MS (4 TMS) - 70eV, Positive	splash10-001i-6572029000-161b4047f38bd333785f	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Galloyl-1,4-galactarolactone methyl ester 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 - 2-Galloyl-1,4-galactarolactone methyl ester 10V, Positive-QTOF	splash10-0pbl-0907000000-8f80d37c6beeb3d72e52	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Galloyl-1,4-galactarolactone methyl ester 20V, Positive-QTOF	splash10-0udi-1922000000-43b052a94607eae3f4f1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Galloyl-1,4-galactarolactone methyl ester 40V, Positive-QTOF	splash10-0udi-7900000000-260a91c3be18ca4636af	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Galloyl-1,4-galactarolactone methyl ester 10V, Negative-QTOF	splash10-05n0-7956000000-ce88fb1f8c761fe4da97	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Galloyl-1,4-galactarolactone methyl ester 20V, Negative-QTOF	splash10-014i-3921000000-5528be522648a58c6e38	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Galloyl-1,4-galactarolactone methyl ester 40V, Negative-QTOF	splash10-016r-2900000000-41f9d5d55e18cf24a6a8	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Galloyl-1,4-galactarolactone methyl ester 10V, Positive-QTOF	splash10-001j-0293000000-32abd07d59abbf4797f9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Galloyl-1,4-galactarolactone methyl ester 20V, Positive-QTOF	splash10-0uxr-1982000000-29f1d56b60268bd3f175	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Galloyl-1,4-galactarolactone methyl ester 40V, Positive-QTOF	splash10-0udi-1920000000-f155a6fa1b543d2cc84a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Galloyl-1,4-galactarolactone methyl ester 10V, Negative-QTOF	splash10-0ar0-5903000000-8fe3f57491e563e63503	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Galloyl-1,4-galactarolactone methyl ester 20V, Negative-QTOF	splash10-0v01-5963000000-853b80a0547bb2d64869	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Galloyl-1,4-galactarolactone methyl ester 40V, Negative-QTOF	splash10-004i-3900000000-691180d872fd6ec35297	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

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

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

FDB016205

KNApSAcK ID

Not Available

Chemspider ID

35014383

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85207469

PDB ID

Not Available

ChEBI ID

174789

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 2-Galloyl-1,4-galactarolactone methyl ester (HMDB0037200)

MOL for HMDB0037200 (2-Galloyl-1,4-galactarolactone methyl ester)

3D MOL for HMDB0037200 (2-Galloyl-1,4-galactarolactone methyl ester)

3D SDF for HMDB0037200 (2-Galloyl-1,4-galactarolactone methyl ester)

3D-SDF for HMDB0037200 (2-Galloyl-1,4-galactarolactone methyl ester)

PDB for HMDB0037200 (2-Galloyl-1,4-galactarolactone methyl ester)

3D PDB for HMDB0037200 (2-Galloyl-1,4-galactarolactone methyl ester)

SMILES for HMDB0037200 (2-Galloyl-1,4-galactarolactone methyl ester)

INCHI for HMDB0037200 (2-Galloyl-1,4-galactarolactone methyl ester)

Structure for HMDB0037200 (2-Galloyl-1,4-galactarolactone methyl ester)

3D Structure for HMDB0037200 (2-Galloyl-1,4-galactarolactone methyl ester)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra