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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:32:49 UTC

Update Date

2022-03-07 02:56:06 UTC

HMDB ID

HMDB0039177

Secondary Accession Numbers

HMDB39177

Metabolite Identification

Common Name

1-O-Galloylglycerol

Description

1-O-Galloylglycerol 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. 1-O-Galloylglycerol has been detected, but not quantified in, garden rhubarbs (Rheum rhabarbarum) and green vegetables. This could make 1-O-galloylglycerol a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on 1-O-Galloylglycerol.

Structure

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

HMDB0039177
     RDKit          3D
1-O-Galloylglycerol
 29 29  0  0  0  0  0  0  0  0999 V2000
    0.5727   -1.6524   -0.2474 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1104   -0.4890   -0.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899    0.5459   -0.5225 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3541    0.4921   -0.6900 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1755   -0.0194    0.4392 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8787   -1.3223    0.7982 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6703   -0.0189    0.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9728    1.2917   -0.2723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3397   -0.2453   -0.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8614    1.0246   -0.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2251    1.2383   -0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7195    2.5267   -0.1063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0956    0.1917    0.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4637    0.4403    0.3313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5587   -1.0780    0.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4181   -2.1272    0.4526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1901   -1.3035    0.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6606   -0.0754   -1.6255 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7168    1.5398   -0.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0763    0.5898    1.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2849   -1.9345    0.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8423   -0.7342   -0.7267 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2516   -0.2501    1.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6700    1.8699    0.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1768    1.8687   -0.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1151    3.3051   -0.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1369   -0.2706    0.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0899   -3.0696    0.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8363   -2.3343    0.1360 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  1  0
  2  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  2  0
 17  9  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
 10 25  1  0
 12 26  1  0
 14 27  1  0
 16 28  1  0
 17 29  1  0
M  END


  Mrv0541 05061310542D          

 17 17  0  0  0  0            999 V2000
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  1  1  0  0  0  0
  8  2  2  0  0  0  0
  9  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  5  1  0  0  0  0
 11  3  1  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 15  9  1  0  0  0  0
 16 10  2  0  0  0  0
 17  4  1  0  0  0  0
 17 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039177

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC(O)COC(=O)C1=CC(O)=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H12O7/c11-3-6(12)4-17-10(16)5-1-7(13)9(15)8(14)2-5/h1-2,6,11-15H,3-4H2

> <INCHI_KEY>
PDEQYQCQYAQJPN-UHFFFAOYSA-N

> <FORMULA>
C10H12O7

> <MOLECULAR_WEIGHT>
244.1981

> <EXACT_MASS>
244.058302738

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
22.829655468169694

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,3-dihydroxypropyl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
-0.62

> <JCHEM_LOGP>
-0.2544101389999997

> <ALOGPS_LOGS>
-1.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.28367870902483

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.107916320864538

> <JCHEM_PKA_STRONGEST_BASIC>
-2.968691901818082

> <JCHEM_POLAR_SURFACE_AREA>
127.45

> <JCHEM_REFRACTIVITY>
56.2808

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.82e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3-dihydroxypropyl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039177
     RDKit          3D
1-O-Galloylglycerol
 29 29  0  0  0  0  0  0  0  0999 V2000
    0.5727   -1.6524   -0.2474 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1104   -0.4890   -0.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899    0.5459   -0.5225 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3541    0.4921   -0.6900 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1755   -0.0194    0.4392 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8787   -1.3223    0.7982 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6703   -0.0189    0.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9728    1.2917   -0.2723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3397   -0.2453   -0.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8614    1.0246   -0.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2251    1.2383   -0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7195    2.5267   -0.1063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0956    0.1917    0.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4637    0.4403    0.3313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5587   -1.0780    0.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4181   -2.1272    0.4526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1901   -1.3035    0.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6606   -0.0754   -1.6255 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7168    1.5398   -0.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0763    0.5898    1.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2849   -1.9345    0.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8423   -0.7342   -0.7267 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2516   -0.2501    1.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6700    1.8699    0.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1768    1.8687   -0.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1151    3.3051   -0.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1369   -0.2706    0.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0899   -3.0696    0.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8363   -2.3343    0.1360 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  1  0
  2  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  2  0
 17  9  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
 10 25  1  0
 12 26  1  0
 14 27  1  0
 16 28  1  0
 17 29  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      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      14.671  -6.930   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      12.003 -11.550   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      14.671 -10.010   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       9.336  -5.390   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
CONECT    1    5    7                                                       
CONECT    2    5    8                                                       
CONECT    3    6   11                                                       
CONECT    4    6   17                                                       
CONECT    5    1    2   10                                                  
CONECT    6    3    4   12                                                  
CONECT    7    1    9   13                                                  
CONECT    8    2    9   14                                                  
CONECT    9    7    8   15                                                  
CONECT   10    5   16   17                                                  
CONECT   11    3                                                            
CONECT   12    6                                                            
CONECT   13    7                                                            
CONECT   14    8                                                            
CONECT   15    9                                                            
CONECT   16   10                                                            
CONECT   17    4   10                                                       
MASTER        0    0    0    0    0    0    0    0   17    0   34    0
END

COMPND    HMDB0039177
HETATM    1  O1  UNL     1       0.573  -1.652  -0.247  1.00  0.00           O  
HETATM    2  C1  UNL     1       0.110  -0.489  -0.304  1.00  0.00           C  
HETATM    3  O2  UNL     1       0.990   0.546  -0.522  1.00  0.00           O  
HETATM    4  C2  UNL     1       2.354   0.492  -0.690  1.00  0.00           C  
HETATM    5  C3  UNL     1       3.175  -0.019   0.439  1.00  0.00           C  
HETATM    6  O3  UNL     1       2.879  -1.322   0.798  1.00  0.00           O  
HETATM    7  C4  UNL     1       4.670  -0.019   0.090  1.00  0.00           C  
HETATM    8  O4  UNL     1       4.973   1.292  -0.272  1.00  0.00           O  
HETATM    9  C5  UNL     1      -1.340  -0.245  -0.139  1.00  0.00           C  
HETATM   10  C6  UNL     1      -1.861   1.025  -0.198  1.00  0.00           C  
HETATM   11  C7  UNL     1      -3.225   1.238  -0.041  1.00  0.00           C  
HETATM   12  O5  UNL     1      -3.720   2.527  -0.106  1.00  0.00           O  
HETATM   13  C8  UNL     1      -4.096   0.192   0.177  1.00  0.00           C  
HETATM   14  O6  UNL     1      -5.464   0.440   0.331  1.00  0.00           O  
HETATM   15  C9  UNL     1      -3.559  -1.078   0.235  1.00  0.00           C  
HETATM   16  O7  UNL     1      -4.418  -2.127   0.453  1.00  0.00           O  
HETATM   17  C10 UNL     1      -2.190  -1.303   0.079  1.00  0.00           C  
HETATM   18  H1  UNL     1       2.661  -0.075  -1.626  1.00  0.00           H  
HETATM   19  H2  UNL     1       2.717   1.540  -0.932  1.00  0.00           H  
HETATM   20  H3  UNL     1       3.076   0.590   1.366  1.00  0.00           H  
HETATM   21  H4  UNL     1       3.285  -1.935   0.120  1.00  0.00           H  
HETATM   22  H5  UNL     1       4.842  -0.734  -0.727  1.00  0.00           H  
HETATM   23  H6  UNL     1       5.252  -0.250   1.006  1.00  0.00           H  
HETATM   24  H7  UNL     1       4.670   1.870   0.476  1.00  0.00           H  
HETATM   25  H8  UNL     1      -1.177   1.869  -0.372  1.00  0.00           H  
HETATM   26  H9  UNL     1      -3.115   3.305  -0.263  1.00  0.00           H  
HETATM   27  H10 UNL     1      -6.137  -0.271   0.491  1.00  0.00           H  
HETATM   28  H11 UNL     1      -4.090  -3.070   0.504  1.00  0.00           H  
HETATM   29  H12 UNL     1      -1.836  -2.334   0.136  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    9
CONECT    3    4
CONECT    4    5   18   19
CONECT    5    6    7   20
CONECT    6   21
CONECT    7    8   22   23
CONECT    8   24
CONECT    9   10   10   17
CONECT   10   11   25
CONECT   11   12   13   13
CONECT   12   26
CONECT   13   14   15
CONECT   14   27
CONECT   15   16   17   17
CONECT   16   28
CONECT   17   29
END

HMDB0039177
     RDKit          3D
1-O-Galloylglycerol
 29 29  0  0  0  0  0  0  0  0999 V2000
    0.5727   -1.6524   -0.2474 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1104   -0.4890   -0.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899    0.5459   -0.5225 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3541    0.4921   -0.6900 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1755   -0.0194    0.4392 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8787   -1.3223    0.7982 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6703   -0.0189    0.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9728    1.2917   -0.2723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3397   -0.2453   -0.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8614    1.0246   -0.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2251    1.2383   -0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7195    2.5267   -0.1063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0956    0.1917    0.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4637    0.4403    0.3313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5587   -1.0780    0.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4181   -2.1272    0.4526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1901   -1.3035    0.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6606   -0.0754   -1.6255 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7168    1.5398   -0.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0763    0.5898    1.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2849   -1.9345    0.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8423   -0.7342   -0.7267 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2516   -0.2501    1.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6700    1.8699    0.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1768    1.8687   -0.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1151    3.3051   -0.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1369   -0.2706    0.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0899   -3.0696    0.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8363   -2.3343    0.1360 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  1  0
  2  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  2  0
 17  9  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
 10 25  1  0
 12 26  1  0
 14 27  1  0
 16 28  1  0
 17 29  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2,3-Dihydroxypropyl 3,4,5-trihydroxybenzoic acid	HMDB

Chemical Formula

C₁₀H₁₂O₇

Average Molecular Weight

244.1981

Monoisotopic Molecular Weight

244.058302738

IUPAC Name

2,3-dihydroxypropyl 3,4,5-trihydroxybenzoate

Traditional Name

2,3-dihydroxypropyl 3,4,5-trihydroxybenzoate

CAS Registry Number

87087-60-3

SMILES

OCC(O)COC(=O)C1=CC(O)=C(O)C(O)=C1

InChI Identifier

InChI=1S/C10H12O7/c11-3-6(12)4-17-10(16)5-1-7(13)9(15)8(14)2-5/h1-2,6,11-15H,3-4H2

InChI Key

PDEQYQCQYAQJPN-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
Pyrogallol derivative
Benzenetriol
Benzoyl
Phenol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Glycerolipid
Secondary alcohol
1,2-diol
Carboxylic acid ester
Monocarboxylic acid or derivatives
Polyol
Carboxylic acid derivative
Organic oxygen compound
Organooxygen compound
Primary alcohol
Hydrocarbon derivative
Organic oxide
Alcohol
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0039177)
Cytoplasm (HMDB: HMDB0039177)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039177)

Source

Exogenous

Food

Food (HMDB: HMDB0039177)

Vegetable

Stalk vegetable

Garden rhubarb (FooDB: FOOD00154)

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Endogenous

Plant

Plant (HMDB: HMDB0039177)

Not Available

Nutrient (HMDB: HMDB0039177)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	188 - 190 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	3.82 g/L	ALOGPS
logP	-0.62	ALOGPS
logP	-0.25	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	8.11	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	127.45 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	56.28 m³·mol⁻¹	ChemAxon
Polarizability	22.83 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	156.979	31661259
DarkChem	[M-H]-	153.61	31661259
DeepCCS	[M+H]+	155.186	30932474
DeepCCS	[M-H]-	152.828	30932474
DeepCCS	[M-2H]-	185.714	30932474
DeepCCS	[M+Na]+	161.279	30932474
AllCCS	[M+H]+	153.2	32859911
AllCCS	[M+H-H2O]+	149.6	32859911
AllCCS	[M+NH4]+	156.5	32859911
AllCCS	[M+Na]+	157.5	32859911
AllCCS	[M-H]-	151.8	32859911
AllCCS	[M+Na-2H]-	152.0	32859911
AllCCS	[M+HCOO]-	152.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-O-Galloylglycerol	OCC(O)COC(=O)C1=CC(O)=C(O)C(O)=C1	3938.4	Standard polar	33892256
1-O-Galloylglycerol	OCC(O)COC(=O)C1=CC(O)=C(O)C(O)=C1	2593.6	Standard non polar	33892256
1-O-Galloylglycerol	OCC(O)COC(=O)C1=CC(O)=C(O)C(O)=C1	2299.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1-O-Galloylglycerol,1TMS,isomer #1	C[Si](C)(C)OCC(O)COC(=O)C1=CC(O)=C(O)C(O)=C1	2515.7	Semi standard non polar	33892256
1-O-Galloylglycerol,1TMS,isomer #2	C[Si](C)(C)OC(CO)COC(=O)C1=CC(O)=C(O)C(O)=C1	2546.1	Semi standard non polar	33892256
1-O-Galloylglycerol,1TMS,isomer #3	C[Si](C)(C)OC1=CC(C(=O)OCC(O)CO)=CC(O)=C1O	2409.9	Semi standard non polar	33892256
1-O-Galloylglycerol,1TMS,isomer #4	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC(O)CO)C=C1O	2376.0	Semi standard non polar	33892256
1-O-Galloylglycerol,2TMS,isomer #1	C[Si](C)(C)OCC(COC(=O)C1=CC(O)=C(O)C(O)=C1)O[Si](C)(C)C	2516.5	Semi standard non polar	33892256
1-O-Galloylglycerol,2TMS,isomer #2	C[Si](C)(C)OCC(O)COC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C)=C1	2398.5	Semi standard non polar	33892256
1-O-Galloylglycerol,2TMS,isomer #3	C[Si](C)(C)OCC(O)COC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1	2383.0	Semi standard non polar	33892256
1-O-Galloylglycerol,2TMS,isomer #4	C[Si](C)(C)OC1=CC(C(=O)OCC(CO)O[Si](C)(C)C)=CC(O)=C1O	2413.4	Semi standard non polar	33892256
1-O-Galloylglycerol,2TMS,isomer #5	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC(CO)O[Si](C)(C)C)C=C1O	2393.0	Semi standard non polar	33892256
1-O-Galloylglycerol,2TMS,isomer #6	C[Si](C)(C)OC1=CC(C(=O)OCC(O)CO)=CC(O[Si](C)(C)C)=C1O	2360.9	Semi standard non polar	33892256
1-O-Galloylglycerol,2TMS,isomer #7	C[Si](C)(C)OC1=CC(C(=O)OCC(O)CO)=CC(O)=C1O[Si](C)(C)C	2323.3	Semi standard non polar	33892256
1-O-Galloylglycerol,3TMS,isomer #1	C[Si](C)(C)OCC(COC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C)=C1)O[Si](C)(C)C	2372.7	Semi standard non polar	33892256
1-O-Galloylglycerol,3TMS,isomer #2	C[Si](C)(C)OCC(COC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)O[Si](C)(C)C	2380.5	Semi standard non polar	33892256
1-O-Galloylglycerol,3TMS,isomer #3	C[Si](C)(C)OCC(O)COC(=O)C1=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C1	2395.1	Semi standard non polar	33892256
1-O-Galloylglycerol,3TMS,isomer #4	C[Si](C)(C)OCC(O)COC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	2363.2	Semi standard non polar	33892256
1-O-Galloylglycerol,3TMS,isomer #5	C[Si](C)(C)OC1=CC(C(=O)OCC(CO)O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	2397.7	Semi standard non polar	33892256
1-O-Galloylglycerol,3TMS,isomer #6	C[Si](C)(C)OC1=CC(C(=O)OCC(CO)O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	2360.7	Semi standard non polar	33892256
1-O-Galloylglycerol,3TMS,isomer #7	C[Si](C)(C)OC1=CC(C(=O)OCC(O)CO)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	2336.6	Semi standard non polar	33892256
1-O-Galloylglycerol,4TMS,isomer #1	C[Si](C)(C)OCC(COC(=O)C1=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C1)O[Si](C)(C)C	2398.6	Semi standard non polar	33892256
1-O-Galloylglycerol,4TMS,isomer #2	C[Si](C)(C)OCC(COC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)O[Si](C)(C)C	2383.2	Semi standard non polar	33892256
1-O-Galloylglycerol,4TMS,isomer #3	C[Si](C)(C)OCC(O)COC(=O)C1=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	2391.2	Semi standard non polar	33892256
1-O-Galloylglycerol,4TMS,isomer #4	C[Si](C)(C)OC1=CC(C(=O)OCC(CO)O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	2398.9	Semi standard non polar	33892256
1-O-Galloylglycerol,5TMS,isomer #1	C[Si](C)(C)OCC(COC(=O)C1=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)O[Si](C)(C)C	2431.7	Semi standard non polar	33892256
1-O-Galloylglycerol,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(O)COC(=O)C1=CC(O)=C(O)C(O)=C1	2761.8	Semi standard non polar	33892256
1-O-Galloylglycerol,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(CO)COC(=O)C1=CC(O)=C(O)C(O)=C1	2801.9	Semi standard non polar	33892256
1-O-Galloylglycerol,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC(O)CO)=CC(O)=C1O	2695.2	Semi standard non polar	33892256
1-O-Galloylglycerol,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OCC(O)CO)C=C1O	2667.0	Semi standard non polar	33892256
1-O-Galloylglycerol,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(COC(=O)C1=CC(O)=C(O)C(O)=C1)O[Si](C)(C)C(C)(C)C	2965.3	Semi standard non polar	33892256
1-O-Galloylglycerol,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(O)COC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C1	2887.2	Semi standard non polar	33892256
1-O-Galloylglycerol,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC(O)COC(=O)C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C1	2887.9	Semi standard non polar	33892256
1-O-Galloylglycerol,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC(CO)O[Si](C)(C)C(C)(C)C)=CC(O)=C1O	2921.0	Semi standard non polar	33892256
1-O-Galloylglycerol,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OCC(CO)O[Si](C)(C)C(C)(C)C)C=C1O	2910.0	Semi standard non polar	33892256
1-O-Galloylglycerol,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC(O)CO)=CC(O[Si](C)(C)C(C)(C)C)=C1O	2892.6	Semi standard non polar	33892256
1-O-Galloylglycerol,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC(O)CO)=CC(O)=C1O[Si](C)(C)C(C)(C)C	2853.5	Semi standard non polar	33892256
1-O-Galloylglycerol,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(COC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)O[Si](C)(C)C(C)(C)C	3087.7	Semi standard non polar	33892256
1-O-Galloylglycerol,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(COC(=O)C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)O[Si](C)(C)C(C)(C)C	3091.2	Semi standard non polar	33892256
1-O-Galloylglycerol,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC(O)COC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C1	3120.6	Semi standard non polar	33892256
1-O-Galloylglycerol,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC(O)COC(=O)C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1	3087.6	Semi standard non polar	33892256
1-O-Galloylglycerol,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC(CO)O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1O	3125.6	Semi standard non polar	33892256
1-O-Galloylglycerol,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC(CO)O[Si](C)(C)C(C)(C)C)=CC(O)=C1O[Si](C)(C)C(C)(C)C	3084.4	Semi standard non polar	33892256
1-O-Galloylglycerol,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC(O)CO)=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	3086.3	Semi standard non polar	33892256
1-O-Galloylglycerol,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(COC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)O[Si](C)(C)C(C)(C)C	3294.6	Semi standard non polar	33892256
1-O-Galloylglycerol,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(COC(=O)C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)O[Si](C)(C)C(C)(C)C	3258.5	Semi standard non polar	33892256
1-O-Galloylglycerol,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC(O)COC(=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	3301.8	Semi standard non polar	33892256
1-O-Galloylglycerol,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC(CO)O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	3300.5	Semi standard non polar	33892256
1-O-Galloylglycerol,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(COC(=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)O[Si](C)(C)C(C)(C)C	3439.9	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 - 1-O-Galloylglycerol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-9800000000-1ea2442e365d08818cdd	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-O-Galloylglycerol GC-MS (5 TMS) - 70eV, Positive	splash10-01b9-4249080000-71636fa09594b4b7b552	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-O-Galloylglycerol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-O-Galloylglycerol 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 - 1-O-Galloylglycerol 10V, Positive-QTOF	splash10-004j-5590000000-b397088935eff902432f	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-O-Galloylglycerol 20V, Positive-QTOF	splash10-004i-9640000000-c877810f94caed5d02e0	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-O-Galloylglycerol 40V, Positive-QTOF	splash10-0zi0-7900000000-c52e6ff56731479d7d3f	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-O-Galloylglycerol 10V, Negative-QTOF	splash10-00kf-2970000000-ef7a859519c213e9502c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-O-Galloylglycerol 20V, Negative-QTOF	splash10-016r-3910000000-4118d0d6f9e41c841e98	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-O-Galloylglycerol 40V, Negative-QTOF	splash10-00or-4900000000-bed3c4b537e33aca4e7b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-O-Galloylglycerol 10V, Positive-QTOF	splash10-0f6t-0690000000-3aadd5a25d057c7242c0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-O-Galloylglycerol 20V, Positive-QTOF	splash10-0pdi-2920000000-1c0d45807132ba1fdd38	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-O-Galloylglycerol 40V, Positive-QTOF	splash10-0zi0-6900000000-8a08838ff1a20746fd00	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-O-Galloylglycerol 10V, Negative-QTOF	splash10-00mo-0980000000-10010af470b42dbe2491	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-O-Galloylglycerol 20V, Negative-QTOF	splash10-0fvi-0900000000-6e99d3f1e9c50faf0d9f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-O-Galloylglycerol 40V, Negative-QTOF	splash10-05xr-8900000000-0c6df28e29e4dc0af29f	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB018705

KNApSAcK ID

Not Available

Chemspider ID

4476324

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5317465

PDB ID

Not Available

ChEBI ID

168599

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 1-O-Galloylglycerol (HMDB0039177)

MOL for HMDB0039177 (1-O-Galloylglycerol)

3D MOL for HMDB0039177 (1-O-Galloylglycerol)

3D SDF for HMDB0039177 (1-O-Galloylglycerol)

3D-SDF for HMDB0039177 (1-O-Galloylglycerol)

PDB for HMDB0039177 (1-O-Galloylglycerol)

3D PDB for HMDB0039177 (1-O-Galloylglycerol)

SMILES for HMDB0039177 (1-O-Galloylglycerol)

INCHI for HMDB0039177 (1-O-Galloylglycerol)

Structure for HMDB0039177 (1-O-Galloylglycerol)

3D Structure for HMDB0039177 (1-O-Galloylglycerol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra