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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:26:28 UTC

Update Date

2022-03-07 02:55:14 UTC

HMDB ID

HMDB0037201

Secondary Accession Numbers

HMDB37201

Metabolite Identification

Common Name

3-O-Galloyl-1,4-galactarolactone

Description

3-O-Galloyl-1,4-galactarolactone 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. 3-O-Galloyl-1,4-galactarolactone has been detected, but not quantified in, fruits. This could make 3-O-galloyl-1,4-galactarolactone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3-O-Galloyl-1,4-galactarolactone.

Structure

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

HMDB0037201
     RDKit          3D
3-O-Galloyl-1,4-galactarolactone
 36 37  0  0  0  0  0  0  0  0999 V2000
    0.3384    1.7899   -0.8854 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7108    0.8159   -0.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2773    0.2263    0.6099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6004    0.6449    0.6262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0802    1.1128    1.9825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8082    2.4537    2.1467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5579    0.8943    1.8534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4917    1.4770    2.4618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7722   -0.1016    0.9118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5910   -0.4164    0.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8834   -0.2788   -1.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2787    1.0018   -1.5949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8359   -1.3091   -1.7207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8639   -0.9608   -2.3306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5401   -2.6364   -1.4448 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0860    0.3448   -0.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0842    0.9093   -0.9094 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3904    0.4106   -0.8533 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3579    0.9996   -1.6226 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6769   -0.6549   -0.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9858   -1.1526    0.0226 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6959   -1.2303    0.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0364   -2.2991    1.5387 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4103   -0.7181    0.6563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7063    1.5044   -0.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6933    0.4874    2.8030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2504    2.9533    1.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2400   -1.4427    0.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9167   -0.4683   -1.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9061    1.0063   -2.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7735   -2.9628   -0.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8378    1.7497   -1.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2292    1.7728   -2.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1991   -1.9366    0.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3604   -2.7812    2.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6677   -1.2050    1.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 13 15  1  0
  2 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  2  0
 10  4  1  0
 24 16  1  0
  4 25  1  0
  5 26  1  0
  6 27  1  0
 10 28  1  0
 11 29  1  0
 12 30  1  0
 15 31  1  0
 17 32  1  0
 19 33  1  0
 21 34  1  0
 23 35  1  0
 24 36  1  0
M  END

  Mrv0541 05061309382D          

 24 25  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
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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
   -1.4521   -2.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6674   -2.9599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674   -2.9599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6236   -1.8980    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
    0.4125   -3.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    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
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0652   -3.2570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4521   -2.7050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4082   -1.6431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0105   -1.3460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8974   -4.4120    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
   -0.4125   -3.7445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  7  1  0  0  0  0
 12  3  1  0  0  0  0
 13  8  1  0  0  0  0
 14  4  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 11  2  0  0  0  0
 20 11  1  0  0  0  0
 21 12  2  0  0  0  0
 22 13  2  0  0  0  0
 23 10  1  0  0  0  0
 23 12  1  0  0  0  0
 24  9  1  0  0  0  0
 24 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037201

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(C1OC(=O)C(O)C1OC(=O)C1=CC(O)=C(O)C(O)=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H12O11/c14-4-1-3(2-5(15)6(4)16)12(21)23-10-8(18)13(22)24-9(10)7(17)11(19)20/h1-2,7-10,14-18H,(H,19,20)

> <INCHI_KEY>
AKRXKEBXBSHTKE-UHFFFAOYSA-N

> <FORMULA>
C13H12O11

> <MOLECULAR_WEIGHT>
344.2278

> <EXACT_MASS>
344.037961226

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
29.461072797399197

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxy-2-[4-hydroxy-5-oxo-3-(3,4,5-trihydroxybenzoyloxy)oxolan-2-yl]acetic acid

> <ALOGPS_LOGP>
0.52

> <JCHEM_LOGP>
-0.8403947643333335

> <ALOGPS_LOGS>
-1.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.102713531978702

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.523039385535287

> <JCHEM_PKA_STRONGEST_BASIC>
-4.26960387406693

> <JCHEM_POLAR_SURFACE_AREA>
191.04999999999995

> <JCHEM_REFRACTIVITY>
70.4109

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.43e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hydroxy[4-hydroxy-5-oxo-3-(3,4,5-trihydroxybenzoyloxy)oxolan-2-yl]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037201
     RDKit          3D
3-O-Galloyl-1,4-galactarolactone
 36 37  0  0  0  0  0  0  0  0999 V2000
    0.3384    1.7899   -0.8854 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7108    0.8159   -0.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2773    0.2263    0.6099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6004    0.6449    0.6262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0802    1.1128    1.9825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8082    2.4537    2.1467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5579    0.8943    1.8534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4917    1.4770    2.4618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7722   -0.1016    0.9118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5910   -0.4164    0.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8834   -0.2788   -1.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2787    1.0018   -1.5949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8359   -1.3091   -1.7207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8639   -0.9608   -2.3306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5401   -2.6364   -1.4448 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0860    0.3448   -0.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0842    0.9093   -0.9094 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3904    0.4106   -0.8533 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3579    0.9996   -1.6226 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6769   -0.6549   -0.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9858   -1.1526    0.0226 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6959   -1.2303    0.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0364   -2.2991    1.5387 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4103   -0.7181    0.6563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7063    1.5044   -0.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6933    0.4874    2.8030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2504    2.9533    1.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2400   -1.4427    0.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9167   -0.4683   -1.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9061    1.0063   -2.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7735   -2.9628   -0.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8378    1.7497   -1.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2292    1.7728   -2.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1991   -1.9366    0.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3604   -2.7812    2.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6677   -1.2050    1.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 13 15  1  0
  2 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  2  0
 10  4  1  0
 24 16  1  0
  4 25  1  0
  5 26  1  0
  6 27  1  0
 10 28  1  0
 11 29  1  0
 12 30  1  0
 15 31  1  0
 17 32  1  0
 19 33  1  0
 21 34  1  0
 23 35  1  0
 24 36  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       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.711  -5.049   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.246  -5.525   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.246  -5.525   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.031  -3.543   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.770  -6.990   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -3.855  -6.080   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       2.711  -5.049   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -4.495  -3.067   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -1.886  -2.513   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       1.675  -8.236   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -0.770  -6.990   0.000  0.00  0.00           O+0
CONECT    1    3    4                                                       
CONECT    2    3    5                                                       
CONECT    3    1    2   12                                                  
CONECT    4    1    6   14                                                  
CONECT    5    2    6   15                                                  
CONECT    6    4    5   16                                                  
CONECT    7    9   11   17                                                  
CONECT    8   10   13   18                                                  
CONECT    9    7   10   24                                                  
CONECT   10    8    9   23                                                  
CONECT   11    7   19   20                                                  
CONECT   12    3   21   23                                                  
CONECT   13    8   22   24                                                  
CONECT   14    4                                                            
CONECT   15    5                                                            
CONECT   16    6                                                            
CONECT   17    7                                                            
CONECT   18    8                                                            
CONECT   19   11                                                            
CONECT   20   11                                                            
CONECT   21   12                                                            
CONECT   22   13                                                            
CONECT   23   10   12                                                       
CONECT   24    9   13                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   50    0
END

COMPND    HMDB0037201
HETATM    1  O1  UNL     1       0.338   1.790  -0.885  1.00  0.00           O  
HETATM    2  C1  UNL     1       0.711   0.816  -0.166  1.00  0.00           C  
HETATM    3  O2  UNL     1      -0.277   0.226   0.610  1.00  0.00           O  
HETATM    4  C2  UNL     1      -1.600   0.645   0.626  1.00  0.00           C  
HETATM    5  C3  UNL     1      -2.080   1.113   1.983  1.00  0.00           C  
HETATM    6  O3  UNL     1      -1.808   2.454   2.147  1.00  0.00           O  
HETATM    7  C4  UNL     1      -3.558   0.894   1.853  1.00  0.00           C  
HETATM    8  O4  UNL     1      -4.492   1.477   2.462  1.00  0.00           O  
HETATM    9  O5  UNL     1      -3.772  -0.102   0.912  1.00  0.00           O  
HETATM   10  C5  UNL     1      -2.591  -0.416   0.218  1.00  0.00           C  
HETATM   11  C6  UNL     1      -2.883  -0.279  -1.266  1.00  0.00           C  
HETATM   12  O6  UNL     1      -3.279   1.002  -1.595  1.00  0.00           O  
HETATM   13  C7  UNL     1      -3.836  -1.309  -1.721  1.00  0.00           C  
HETATM   14  O7  UNL     1      -4.864  -0.961  -2.331  1.00  0.00           O  
HETATM   15  O8  UNL     1      -3.540  -2.636  -1.445  1.00  0.00           O  
HETATM   16  C8  UNL     1       2.086   0.345  -0.152  1.00  0.00           C  
HETATM   17  C9  UNL     1       3.084   0.909  -0.909  1.00  0.00           C  
HETATM   18  C10 UNL     1       4.390   0.411  -0.853  1.00  0.00           C  
HETATM   19  O9  UNL     1       5.358   1.000  -1.623  1.00  0.00           O  
HETATM   20  C11 UNL     1       4.677  -0.655  -0.032  1.00  0.00           C  
HETATM   21  O10 UNL     1       5.986  -1.153   0.023  1.00  0.00           O  
HETATM   22  C12 UNL     1       3.696  -1.230   0.730  1.00  0.00           C  
HETATM   23  O11 UNL     1       4.036  -2.299   1.539  1.00  0.00           O  
HETATM   24  C13 UNL     1       2.410  -0.718   0.656  1.00  0.00           C  
HETATM   25  H1  UNL     1      -1.706   1.504  -0.071  1.00  0.00           H  
HETATM   26  H2  UNL     1      -1.693   0.487   2.803  1.00  0.00           H  
HETATM   27  H3  UNL     1      -2.250   2.953   1.428  1.00  0.00           H  
HETATM   28  H4  UNL     1      -2.240  -1.443   0.413  1.00  0.00           H  
HETATM   29  H5  UNL     1      -1.917  -0.468  -1.815  1.00  0.00           H  
HETATM   30  H6  UNL     1      -3.906   1.006  -2.358  1.00  0.00           H  
HETATM   31  H7  UNL     1      -3.774  -2.963  -0.512  1.00  0.00           H  
HETATM   32  H8  UNL     1       2.838   1.750  -1.551  1.00  0.00           H  
HETATM   33  H9  UNL     1       5.229   1.773  -2.241  1.00  0.00           H  
HETATM   34  H10 UNL     1       6.199  -1.937   0.626  1.00  0.00           H  
HETATM   35  H11 UNL     1       3.360  -2.781   2.136  1.00  0.00           H  
HETATM   36  H12 UNL     1       1.668  -1.205   1.276  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   16
CONECT    3    4
CONECT    4    5   10   25
CONECT    5    6    7   26
CONECT    6   27
CONECT    7    8    8    9
CONECT    9   10
CONECT   10   11   28
CONECT   11   12   13   29
CONECT   12   30
CONECT   13   14   14   15
CONECT   15   31
CONECT   16   17   17   24
CONECT   17   18   32
CONECT   18   19   20   20
CONECT   19   33
CONECT   20   21   22
CONECT   21   34
CONECT   22   23   24   24
CONECT   23   35
CONECT   24   36
END

HMDB0037201
     RDKit          3D
3-O-Galloyl-1,4-galactarolactone
 36 37  0  0  0  0  0  0  0  0999 V2000
    0.3384    1.7899   -0.8854 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7108    0.8159   -0.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2773    0.2263    0.6099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6004    0.6449    0.6262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0802    1.1128    1.9825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8082    2.4537    2.1467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5579    0.8943    1.8534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4917    1.4770    2.4618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7722   -0.1016    0.9118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5910   -0.4164    0.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8834   -0.2788   -1.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2787    1.0018   -1.5949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8359   -1.3091   -1.7207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8639   -0.9608   -2.3306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5401   -2.6364   -1.4448 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0860    0.3448   -0.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0842    0.9093   -0.9094 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3904    0.4106   -0.8533 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3579    0.9996   -1.6226 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6769   -0.6549   -0.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9858   -1.1526    0.0226 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6959   -1.2303    0.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0364   -2.2991    1.5387 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4103   -0.7181    0.6563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7063    1.5044   -0.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6933    0.4874    2.8030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2504    2.9533    1.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2400   -1.4427    0.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9167   -0.4683   -1.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9061    1.0063   -2.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7735   -2.9628   -0.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8378    1.7497   -1.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2292    1.7728   -2.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1991   -1.9366    0.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3604   -2.7812    2.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6677   -1.2050    1.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 13 15  1  0
  2 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  2  0
 10  4  1  0
 24 16  1  0
  4 25  1  0
  5 26  1  0
  6 27  1  0
 10 28  1  0
 11 29  1  0
 12 30  1  0
 15 31  1  0
 17 32  1  0
 19 33  1  0
 21 34  1  0
 23 35  1  0
 24 36  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-Hydroxy-2-[4-hydroxy-5-oxo-3-(3,4,5-trihydroxybenzoyloxy)oxolan-2-yl]acetate	Generator

Chemical Formula

C₁₃H₁₂O₁₁

Average Molecular Weight

344.2278

Monoisotopic Molecular Weight

344.037961226

IUPAC Name

2-hydroxy-2-[4-hydroxy-5-oxo-3-(3,4,5-trihydroxybenzoyloxy)oxolan-2-yl]acetic acid

Traditional Name

hydroxy[4-hydroxy-5-oxo-3-(3,4,5-trihydroxybenzoyloxy)oxolan-2-yl]acetic acid

CAS Registry Number

Not Available

SMILES

OC(C1OC(=O)C(O)C1OC(=O)C1=CC(O)=C(O)C(O)=C1)C(O)=O

InChI Identifier

InChI=1S/C13H12O11/c14-4-1-3(2-5(15)6(4)16)12(21)23-10-8(18)13(22)24-9(10)7(17)11(19)20/h1-2,7-10,14-18H,(H,19,20)

InChI Key

AKRXKEBXBSHTKE-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
Pyrogallol derivative
Tricarboxylic acid or derivatives
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Hydroxy acid
Alpha-hydroxy acid
Gamma butyrolactone
Tetrahydrofuran
Lactone
Carboxylic acid ester
Secondary alcohol
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Carboxylic acid
Polyol
Carbonyl group
Alcohol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen 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: HMDB0037201)
Cytoplasm (HMDB: HMDB0037201)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037201)

Source

Exogenous

Exogenous (HMDB: HMDB0037201)

Food

Food (HMDB: HMDB0037201)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0037201)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0037201)

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	8.43 g/L	ALOGPS
logP	0.52	ALOGPS
logP	-0.84	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	2.52	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	191.05 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	70.41 m³·mol⁻¹	ChemAxon
Polarizability	29.46 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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]+	180.783	31661259
DarkChem	[M-H]-	174.841	31661259
DeepCCS	[M+H]+	176.213	30932474
DeepCCS	[M-H]-	173.8	30932474
DeepCCS	[M-2H]-	208.475	30932474
DeepCCS	[M+Na]+	184.672	30932474
AllCCS	[M+H]+	175.1	32859911
AllCCS	[M+H-H2O]+	172.0	32859911
AllCCS	[M+NH4]+	177.8	32859911
AllCCS	[M+Na]+	178.6	32859911
AllCCS	[M-H]-	170.3	32859911
AllCCS	[M+Na-2H]-	170.0	32859911
AllCCS	[M+HCOO]-	169.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-O-Galloyl-1,4-galactarolactone	OC(C1OC(=O)C(O)C1OC(=O)C1=CC(O)=C(O)C(O)=C1)C(O)=O	4966.5	Standard polar	33892256
3-O-Galloyl-1,4-galactarolactone	OC(C1OC(=O)C(O)C1OC(=O)C1=CC(O)=C(O)C(O)=C1)C(O)=O	2929.7	Standard non polar	33892256
3-O-Galloyl-1,4-galactarolactone	OC(C1OC(=O)C(O)C1OC(=O)C1=CC(O)=C(O)C(O)=C1)C(O)=O	3067.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-O-Galloyl-1,4-galactarolactone,1TMS,isomer #1	C[Si](C)(C)OC(C(=O)O)C1OC(=O)C(O)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	3149.9	Semi standard non polar	33892256
3-O-Galloyl-1,4-galactarolactone,1TMS,isomer #2	C[Si](C)(C)OC1C(=O)OC(C(O)C(=O)O)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	3139.1	Semi standard non polar	33892256
3-O-Galloyl-1,4-galactarolactone,1TMS,isomer #3	C[Si](C)(C)OC1=CC(C(=O)OC2C(O)C(=O)OC2C(O)C(=O)O)=CC(O)=C1O	3007.1	Semi standard non polar	33892256
3-O-Galloyl-1,4-galactarolactone,1TMS,isomer #4	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2C(O)C(=O)OC2C(O)C(=O)O)C=C1O	3018.9	Semi standard non polar	33892256
3-O-Galloyl-1,4-galactarolactone,1TMS,isomer #5	C[Si](C)(C)OC(=O)C(O)C1OC(=O)C(O)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	3084.2	Semi standard non polar	33892256
3-O-Galloyl-1,4-galactarolactone,2TMS,isomer #1	C[Si](C)(C)OC(=O)C(O[Si](C)(C)C)C1OC(=O)C(O)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	3089.1	Semi standard non polar	33892256
3-O-Galloyl-1,4-galactarolactone,2TMS,isomer #10	C[Si](C)(C)OC1=CC(C(=O)OC2C(O)C(=O)OC2C(O)C(=O)O)=CC(O)=C1O[Si](C)(C)C	2985.5	Semi standard non polar	33892256
3-O-Galloyl-1,4-galactarolactone,2TMS,isomer #11	C[Si](C)(C)OC(=O)C(O)C1OC(=O)C(O)C1OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1	3023.6	Semi standard non polar	33892256
3-O-Galloyl-1,4-galactarolactone,2TMS,isomer #2	C[Si](C)(C)OC(C(=O)O)C1OC(=O)C(O[Si](C)(C)C)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	3132.9	Semi standard non polar	33892256
3-O-Galloyl-1,4-galactarolactone,2TMS,isomer #3	C[Si](C)(C)OC1=CC(C(=O)OC2C(O)C(=O)OC2C(O[Si](C)(C)C)C(=O)O)=CC(O)=C1O	3037.4	Semi standard non polar	33892256
3-O-Galloyl-1,4-galactarolactone,2TMS,isomer #4	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2C(O)C(=O)OC2C(O[Si](C)(C)C)C(=O)O)C=C1O	3033.4	Semi standard non polar	33892256
3-O-Galloyl-1,4-galactarolactone,2TMS,isomer #5	C[Si](C)(C)OC(=O)C(O)C1OC(=O)C(O[Si](C)(C)C)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	3080.7	Semi standard non polar	33892256
3-O-Galloyl-1,4-galactarolactone,2TMS,isomer #6	C[Si](C)(C)OC1=CC(C(=O)OC2C(O[Si](C)(C)C)C(=O)OC2C(O)C(=O)O)=CC(O)=C1O	3021.5	Semi standard non polar	33892256
3-O-Galloyl-1,4-galactarolactone,2TMS,isomer #7	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2C(O[Si](C)(C)C)C(=O)OC2C(O)C(=O)O)C=C1O	3019.5	Semi standard non polar	33892256
3-O-Galloyl-1,4-galactarolactone,2TMS,isomer #8	C[Si](C)(C)OC(=O)C(O)C1OC(=O)C(O)C1OC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C)=C1	2976.5	Semi standard non polar	33892256
3-O-Galloyl-1,4-galactarolactone,2TMS,isomer #9	C[Si](C)(C)OC1=CC(C(=O)OC2C(O)C(=O)OC2C(O)C(=O)O)=CC(O[Si](C)(C)C)=C1O	2999.2	Semi standard non polar	33892256
3-O-Galloyl-1,4-galactarolactone,3TMS,isomer #1	C[Si](C)(C)OC(=O)C(O[Si](C)(C)C)C1OC(=O)C(O[Si](C)(C)C)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	3078.8	Semi standard non polar	33892256
3-O-Galloyl-1,4-galactarolactone,3TMS,isomer #10	C[Si](C)(C)OC1=CC(C(=O)OC2C(O[Si](C)(C)C)C(=O)OC2C(O)C(=O)O)=CC(O[Si](C)(C)C)=C1O	2987.7	Semi standard non polar	33892256
3-O-Galloyl-1,4-galactarolactone,3TMS,isomer #11	C[Si](C)(C)OC1=CC(C(=O)OC2C(O[Si](C)(C)C)C(=O)OC2C(O)C(=O)O)=CC(O)=C1O[Si](C)(C)C	2964.8	Semi standard non polar	33892256
3-O-Galloyl-1,4-galactarolactone,3TMS,isomer #12	C[Si](C)(C)OC(=O)C(O)C1OC(=O)C(O)C1OC(=O)C1=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C1	3007.1	Semi standard non polar	33892256
3-O-Galloyl-1,4-galactarolactone,3TMS,isomer #13	C[Si](C)(C)OC(=O)C(O)C1OC(=O)C(O)C1OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	2980.1	Semi standard non polar	33892256
3-O-Galloyl-1,4-galactarolactone,3TMS,isomer #14	C[Si](C)(C)OC1=CC(C(=O)OC2C(O)C(=O)OC2C(O)C(=O)O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	2942.8	Semi standard non polar	33892256
3-O-Galloyl-1,4-galactarolactone,3TMS,isomer #2	C[Si](C)(C)OC(=O)C(O[Si](C)(C)C)C1OC(=O)C(O)C1OC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C)=C1	2964.3	Semi standard non polar	33892256
3-O-Galloyl-1,4-galactarolactone,3TMS,isomer #3	C[Si](C)(C)OC(=O)C(O[Si](C)(C)C)C1OC(=O)C(O)C1OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1	3010.5	Semi standard non polar	33892256
3-O-Galloyl-1,4-galactarolactone,3TMS,isomer #4	C[Si](C)(C)OC1=CC(C(=O)OC2C(O[Si](C)(C)C)C(=O)OC2C(O[Si](C)(C)C)C(=O)O)=CC(O)=C1O	3034.6	Semi standard non polar	33892256
3-O-Galloyl-1,4-galactarolactone,3TMS,isomer #5	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2C(O[Si](C)(C)C)C(=O)OC2C(O[Si](C)(C)C)C(=O)O)C=C1O	3021.9	Semi standard non polar	33892256
3-O-Galloyl-1,4-galactarolactone,3TMS,isomer #6	C[Si](C)(C)OC1=CC(C(=O)OC2C(O)C(=O)OC2C(O[Si](C)(C)C)C(=O)O)=CC(O[Si](C)(C)C)=C1O	3010.0	Semi standard non polar	33892256
3-O-Galloyl-1,4-galactarolactone,3TMS,isomer #7	C[Si](C)(C)OC1=CC(C(=O)OC2C(O)C(=O)OC2C(O[Si](C)(C)C)C(=O)O)=CC(O)=C1O[Si](C)(C)C	2988.3	Semi standard non polar	33892256
3-O-Galloyl-1,4-galactarolactone,3TMS,isomer #8	C[Si](C)(C)OC(=O)C(O)C1OC(=O)C(O[Si](C)(C)C)C1OC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C)=C1	2953.6	Semi standard non polar	33892256
3-O-Galloyl-1,4-galactarolactone,3TMS,isomer #9	C[Si](C)(C)OC(=O)C(O)C1OC(=O)C(O[Si](C)(C)C)C1OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1	3002.2	Semi standard non polar	33892256
3-O-Galloyl-1,4-galactarolactone,4TMS,isomer #1	C[Si](C)(C)OC(=O)C(O[Si](C)(C)C)C1OC(=O)C(O[Si](C)(C)C)C1OC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C)=C1	2947.3	Semi standard non polar	33892256
3-O-Galloyl-1,4-galactarolactone,4TMS,isomer #10	C[Si](C)(C)OC1=CC(C(=O)OC2C(O[Si](C)(C)C)C(=O)OC2C(O)C(=O)O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	2975.1	Semi standard non polar	33892256
3-O-Galloyl-1,4-galactarolactone,4TMS,isomer #11	C[Si](C)(C)OC(=O)C(O)C1OC(=O)C(O)C1OC(=O)C1=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	2980.7	Semi standard non polar	33892256
3-O-Galloyl-1,4-galactarolactone,4TMS,isomer #2	C[Si](C)(C)OC(=O)C(O[Si](C)(C)C)C1OC(=O)C(O[Si](C)(C)C)C1OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1	2993.2	Semi standard non polar	33892256
3-O-Galloyl-1,4-galactarolactone,4TMS,isomer #3	C[Si](C)(C)OC(=O)C(O[Si](C)(C)C)C1OC(=O)C(O)C1OC(=O)C1=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C1	3002.1	Semi standard non polar	33892256
3-O-Galloyl-1,4-galactarolactone,4TMS,isomer #4	C[Si](C)(C)OC(=O)C(O[Si](C)(C)C)C1OC(=O)C(O)C1OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	2977.1	Semi standard non polar	33892256
3-O-Galloyl-1,4-galactarolactone,4TMS,isomer #5	C[Si](C)(C)OC1=CC(C(=O)OC2C(O[Si](C)(C)C)C(=O)OC2C(O[Si](C)(C)C)C(=O)O)=CC(O[Si](C)(C)C)=C1O	3018.7	Semi standard non polar	33892256
3-O-Galloyl-1,4-galactarolactone,4TMS,isomer #6	C[Si](C)(C)OC1=CC(C(=O)OC2C(O[Si](C)(C)C)C(=O)OC2C(O[Si](C)(C)C)C(=O)O)=CC(O)=C1O[Si](C)(C)C	2998.5	Semi standard non polar	33892256
3-O-Galloyl-1,4-galactarolactone,4TMS,isomer #7	C[Si](C)(C)OC1=CC(C(=O)OC2C(O)C(=O)OC2C(O[Si](C)(C)C)C(=O)O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	2988.1	Semi standard non polar	33892256
3-O-Galloyl-1,4-galactarolactone,4TMS,isomer #8	C[Si](C)(C)OC(=O)C(O)C1OC(=O)C(O[Si](C)(C)C)C1OC(=O)C1=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C1	3003.3	Semi standard non polar	33892256
3-O-Galloyl-1,4-galactarolactone,4TMS,isomer #9	C[Si](C)(C)OC(=O)C(O)C1OC(=O)C(O[Si](C)(C)C)C1OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	2978.9	Semi standard non polar	33892256
3-O-Galloyl-1,4-galactarolactone,5TMS,isomer #1	C[Si](C)(C)OC(=O)C(O[Si](C)(C)C)C1OC(=O)C(O[Si](C)(C)C)C1OC(=O)C1=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C1	2989.3	Semi standard non polar	33892256
3-O-Galloyl-1,4-galactarolactone,5TMS,isomer #2	C[Si](C)(C)OC(=O)C(O[Si](C)(C)C)C1OC(=O)C(O[Si](C)(C)C)C1OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	2990.0	Semi standard non polar	33892256
3-O-Galloyl-1,4-galactarolactone,5TMS,isomer #3	C[Si](C)(C)OC(=O)C(O[Si](C)(C)C)C1OC(=O)C(O)C1OC(=O)C1=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	2995.3	Semi standard non polar	33892256
3-O-Galloyl-1,4-galactarolactone,5TMS,isomer #4	C[Si](C)(C)OC1=CC(C(=O)OC2C(O[Si](C)(C)C)C(=O)OC2C(O[Si](C)(C)C)C(=O)O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	3017.2	Semi standard non polar	33892256
3-O-Galloyl-1,4-galactarolactone,5TMS,isomer #5	C[Si](C)(C)OC(=O)C(O)C1OC(=O)C(O[Si](C)(C)C)C1OC(=O)C1=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	2994.4	Semi standard non polar	33892256
3-O-Galloyl-1,4-galactarolactone,6TMS,isomer #1	C[Si](C)(C)OC(=O)C(O[Si](C)(C)C)C1OC(=O)C(O[Si](C)(C)C)C1OC(=O)C1=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	3007.8	Semi standard non polar	33892256
3-O-Galloyl-1,4-galactarolactone,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(C(=O)O)C1OC(=O)C(O)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	3428.8	Semi standard non polar	33892256
3-O-Galloyl-1,4-galactarolactone,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(=O)OC(C(O)C(=O)O)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	3439.3	Semi standard non polar	33892256
3-O-Galloyl-1,4-galactarolactone,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(O)C(=O)OC2C(O)C(=O)O)=CC(O)=C1O	3331.0	Semi standard non polar	33892256
3-O-Galloyl-1,4-galactarolactone,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2C(O)C(=O)OC2C(O)C(=O)O)C=C1O	3326.3	Semi standard non polar	33892256
3-O-Galloyl-1,4-galactarolactone,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(O)C1OC(=O)C(O)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	3370.1	Semi standard non polar	33892256
3-O-Galloyl-1,4-galactarolactone,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(O[Si](C)(C)C(C)(C)C)C1OC(=O)C(O)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	3533.4	Semi standard non polar	33892256
3-O-Galloyl-1,4-galactarolactone,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(O)C(=O)OC2C(O)C(=O)O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	3486.3	Semi standard non polar	33892256
3-O-Galloyl-1,4-galactarolactone,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)C(O)C1OC(=O)C(O)C1OC(=O)C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C1	3523.3	Semi standard non polar	33892256
3-O-Galloyl-1,4-galactarolactone,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(C(=O)O)C1OC(=O)C(O[Si](C)(C)C(C)(C)C)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	3586.3	Semi standard non polar	33892256
3-O-Galloyl-1,4-galactarolactone,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(O)C(=O)OC2C(O[Si](C)(C)C(C)(C)C)C(=O)O)=CC(O)=C1O	3502.4	Semi standard non polar	33892256
3-O-Galloyl-1,4-galactarolactone,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2C(O)C(=O)OC2C(O[Si](C)(C)C(C)(C)C)C(=O)O)C=C1O	3523.7	Semi standard non polar	33892256
3-O-Galloyl-1,4-galactarolactone,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(O)C1OC(=O)C(O[Si](C)(C)C(C)(C)C)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	3541.1	Semi standard non polar	33892256
3-O-Galloyl-1,4-galactarolactone,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(O[Si](C)(C)C(C)(C)C)C(=O)OC2C(O)C(=O)O)=CC(O)=C1O	3519.6	Semi standard non polar	33892256
3-O-Galloyl-1,4-galactarolactone,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2C(O[Si](C)(C)C(C)(C)C)C(=O)OC2C(O)C(=O)O)C=C1O	3540.0	Semi standard non polar	33892256
3-O-Galloyl-1,4-galactarolactone,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C(O)C1OC(=O)C(O)C1OC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C1	3494.7	Semi standard non polar	33892256
3-O-Galloyl-1,4-galactarolactone,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(O)C(=O)OC2C(O)C(=O)O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	3514.7	Semi standard non polar	33892256
3-O-Galloyl-1,4-galactarolactone,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(O[Si](C)(C)C(C)(C)C)C1OC(=O)C(O[Si](C)(C)C(C)(C)C)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	3694.0	Semi standard non polar	33892256
3-O-Galloyl-1,4-galactarolactone,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(O[Si](C)(C)C(C)(C)C)C(=O)OC2C(O)C(=O)O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	3721.1	Semi standard non polar	33892256
3-O-Galloyl-1,4-galactarolactone,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(O[Si](C)(C)C(C)(C)C)C(=O)OC2C(O)C(=O)O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	3675.9	Semi standard non polar	33892256
3-O-Galloyl-1,4-galactarolactone,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)C(O)C1OC(=O)C(O)C1OC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C1	3743.4	Semi standard non polar	33892256
3-O-Galloyl-1,4-galactarolactone,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)C(O)C1OC(=O)C(O)C1OC(=O)C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1	3698.4	Semi standard non polar	33892256
3-O-Galloyl-1,4-galactarolactone,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(O)C(=O)OC2C(O)C(=O)O)=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	3665.8	Semi standard non polar	33892256
3-O-Galloyl-1,4-galactarolactone,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(O[Si](C)(C)C(C)(C)C)C1OC(=O)C(O)C1OC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C1	3650.4	Semi standard non polar	33892256
3-O-Galloyl-1,4-galactarolactone,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(O[Si](C)(C)C(C)(C)C)C1OC(=O)C(O)C1OC(=O)C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C1	3726.0	Semi standard non polar	33892256
3-O-Galloyl-1,4-galactarolactone,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(O[Si](C)(C)C(C)(C)C)C(=O)OC2C(O[Si](C)(C)C(C)(C)C)C(=O)O)=CC(O)=C1O	3679.2	Semi standard non polar	33892256
3-O-Galloyl-1,4-galactarolactone,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2C(O[Si](C)(C)C(C)(C)C)C(=O)OC2C(O[Si](C)(C)C(C)(C)C)C(=O)O)C=C1O	3746.4	Semi standard non polar	33892256
3-O-Galloyl-1,4-galactarolactone,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(O)C(=O)OC2C(O[Si](C)(C)C(C)(C)C)C(=O)O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	3718.7	Semi standard non polar	33892256
3-O-Galloyl-1,4-galactarolactone,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(O)C(=O)OC2C(O[Si](C)(C)C(C)(C)C)C(=O)O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	3677.2	Semi standard non polar	33892256
3-O-Galloyl-1,4-galactarolactone,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C(O)C1OC(=O)C(O[Si](C)(C)C(C)(C)C)C1OC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C1	3687.5	Semi standard non polar	33892256
3-O-Galloyl-1,4-galactarolactone,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C(O)C1OC(=O)C(O[Si](C)(C)C(C)(C)C)C1OC(=O)C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C1	3750.6	Semi standard non polar	33892256
3-O-Galloyl-1,4-galactarolactone,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(O[Si](C)(C)C(C)(C)C)C1OC(=O)C(O[Si](C)(C)C(C)(C)C)C1OC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C1	3834.4	Semi standard non polar	33892256
3-O-Galloyl-1,4-galactarolactone,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(O[Si](C)(C)C(C)(C)C)C(=O)OC2C(O)C(=O)O)=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	3839.1	Semi standard non polar	33892256
3-O-Galloyl-1,4-galactarolactone,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)C(O)C1OC(=O)C(O)C1OC(=O)C1=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)=C1	3875.0	Semi standard non polar	33892256
3-O-Galloyl-1,4-galactarolactone,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(O[Si](C)(C)C(C)(C)C)C1OC(=O)C(O[Si](C)(C)C(C)(C)C)C1OC(=O)C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C1	3922.1	Semi standard non polar	33892256
3-O-Galloyl-1,4-galactarolactone,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(O[Si](C)(C)C(C)(C)C)C1OC(=O)C(O)C1OC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C1	3912.7	Semi standard non polar	33892256
3-O-Galloyl-1,4-galactarolactone,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(O[Si](C)(C)C(C)(C)C)C1OC(=O)C(O)C1OC(=O)C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1	3876.9	Semi standard non polar	33892256
3-O-Galloyl-1,4-galactarolactone,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(O[Si](C)(C)C(C)(C)C)C(=O)OC2C(O[Si](C)(C)C(C)(C)C)C(=O)O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	3921.1	Semi standard non polar	33892256
3-O-Galloyl-1,4-galactarolactone,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(O[Si](C)(C)C(C)(C)C)C(=O)OC2C(O[Si](C)(C)C(C)(C)C)C(=O)O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	3887.2	Semi standard non polar	33892256
3-O-Galloyl-1,4-galactarolactone,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(O)C(=O)OC2C(O[Si](C)(C)C(C)(C)C)C(=O)O)=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	3866.8	Semi standard non polar	33892256
3-O-Galloyl-1,4-galactarolactone,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C(O)C1OC(=O)C(O[Si](C)(C)C(C)(C)C)C1OC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C1	3931.5	Semi standard non polar	33892256
3-O-Galloyl-1,4-galactarolactone,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C(O)C1OC(=O)C(O[Si](C)(C)C(C)(C)C)C1OC(=O)C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1	3893.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3-O-Galloyl-1,4-galactarolactone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0iml-5692000000-b2f1af2426b1ade86a57	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-O-Galloyl-1,4-galactarolactone GC-MS (4 TMS) - 70eV, Positive	splash10-00or-3191063000-5a7611201743a1c3b02b	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-O-Galloyl-1,4-galactarolactone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-O-Galloyl-1,4-galactarolactone 10V, Positive-QTOF	splash10-004j-1539000000-e2a1ecb7219090147b82	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-O-Galloyl-1,4-galactarolactone 20V, Positive-QTOF	splash10-0ufr-1954000000-cea7aaa96f98a4c8adb4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-O-Galloyl-1,4-galactarolactone 40V, Positive-QTOF	splash10-0udi-6900000000-4e5e402e1318157ee8fe	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-O-Galloyl-1,4-galactarolactone 10V, Negative-QTOF	splash10-00tg-6395000000-a3e7b39294aa53b6444a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-O-Galloyl-1,4-galactarolactone 20V, Negative-QTOF	splash10-016s-4971000000-c52c96c52d63a3e628a4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-O-Galloyl-1,4-galactarolactone 40V, Negative-QTOF	splash10-014i-3910000000-6e2f8e6e68d0b234e2da	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-O-Galloyl-1,4-galactarolactone 10V, Positive-QTOF	splash10-002b-0469000000-b7fd207b739873ebc8f6	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-O-Galloyl-1,4-galactarolactone 20V, Positive-QTOF	splash10-0uka-1983000000-e7aa668bb3c7c1edbcb1	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-O-Galloyl-1,4-galactarolactone 40V, Positive-QTOF	splash10-0udi-7920000000-782cb6682f667778a3aa	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-O-Galloyl-1,4-galactarolactone 10V, Negative-QTOF	splash10-000x-0096000000-e1ccb13ccadc73cea829	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-O-Galloyl-1,4-galactarolactone 20V, Negative-QTOF	splash10-017i-3790000000-716e4f9d7b7313de827b	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-O-Galloyl-1,4-galactarolactone 40V, Negative-QTOF	splash10-016r-2900000000-575d98b78a597dd0194c	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)	2021-09-25	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

FDB016206

KNApSAcK ID

Not Available

Chemspider ID

35014384

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85160549

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 3-O-Galloyl-1,4-galactarolactone (HMDB0037201)

MOL for HMDB0037201 (3-O-Galloyl-1,4-galactarolactone)

3D MOL for HMDB0037201 (3-O-Galloyl-1,4-galactarolactone)

3D SDF for HMDB0037201 (3-O-Galloyl-1,4-galactarolactone)

3D-SDF for HMDB0037201 (3-O-Galloyl-1,4-galactarolactone)

PDB for HMDB0037201 (3-O-Galloyl-1,4-galactarolactone)

3D PDB for HMDB0037201 (3-O-Galloyl-1,4-galactarolactone)

SMILES for HMDB0037201 (3-O-Galloyl-1,4-galactarolactone)

INCHI for HMDB0037201 (3-O-Galloyl-1,4-galactarolactone)

Structure for HMDB0037201 (3-O-Galloyl-1,4-galactarolactone)

3D Structure for HMDB0037201 (3-O-Galloyl-1,4-galactarolactone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra