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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:26:34 UTC

Update Date

2022-03-07 02:55:14 UTC

HMDB ID

HMDB0037203

Secondary Accession Numbers

HMDB37203

Metabolite Identification

Common Name

5-Methoxy-galloyl-1,4-galactarolactone

Description

5-Methoxy-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. 5-Methoxy-galloyl-1,4-galactarolactone has been detected, but not quantified in, fruits. This could make 5-methoxy-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 5-Methoxy-galloyl-1,4-galactarolactone.

Structure

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

HMDB0037203
     RDKit          3D
5-Methoxy-galloyl-1,4-galactarolactone
 39 40  0  0  0  0  0  0  0  0999 V2000
   -3.4759    3.5738   -1.5812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9704    2.5136   -0.8129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6977    2.0170   -0.8887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8919    2.5343   -1.7062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2883    0.8877   -0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0368    0.4987   -0.2133 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0429    0.5542    0.7060 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7812    0.9949    1.8533 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3740    0.1045    0.3289 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6179   -0.3702   -0.9354 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8700   -0.8021   -1.3169 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1070   -1.2860   -2.6144 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9167   -0.7604   -0.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1732   -1.1949   -0.7957 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6915   -0.2862    0.8673 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7636   -0.2590    1.7499 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4360    0.1409    1.2321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1777   -0.3029   -0.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5482   -0.0144    0.0332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1545   -1.2076    0.3987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3564   -1.5314    0.2236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1697   -2.1118    1.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9892   -3.2469    0.2611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9244   -1.2461    1.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9128   -0.4931    2.2093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8765    4.3333   -0.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6758    4.0960   -2.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3223    3.2767   -2.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3634    1.2534    1.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8059   -0.4134   -1.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3527   -1.3188   -3.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9282   -1.1617   -0.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6818    0.0738    2.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2765    0.5101    2.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9815   -0.8952   -1.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4666   -2.3550    2.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8002   -3.8196    0.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9996   -1.8080    0.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8130   -0.4781    2.6173 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
  6  7  1  0
  7  8  2  0
  7  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
  5 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 17  9  1  0
 24 18  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  5 29  1  0
 10 30  1  0
 12 31  1  0
 14 32  1  0
 16 33  1  0
 17 34  1  0
 18 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
    0.3020   -2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7190   -5.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5475   -6.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2619   -6.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645   -2.2836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645   -5.1414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1670   -4.6146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2062   -6.3702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -2.9980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3482   -7.2676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -2.9980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8750   -5.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -4.4270    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
  9  8  1  0  0  0  0
 10  8  1  0  0  0  0
 11 10  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 14  1  0  0  0  0
 24 10  1  0  0  0  0
 24 13  1  0  0  0  0
 25 11  1  0  0  0  0
 25 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037203

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)C(OC(=O)C1=CC(O)=C(O)C(O)=C1)C1OC(=O)C(O)C1O

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

> <INCHI_KEY>
RQUDYYZIFCIQQF-UHFFFAOYSA-N

> <FORMULA>
C14H14O11

> <MOLECULAR_WEIGHT>
358.2544

> <EXACT_MASS>
358.05361129

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
31.553062367123857

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 2-(3,4-dihydroxy-5-oxooxolan-2-yl)-2-(3,4,5-trihydroxybenzoyloxy)acetate

> <ALOGPS_LOGP>
0.37

> <JCHEM_LOGP>
-0.694500708333333

> <ALOGPS_LOGS>
-1.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.125438148896913

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.09709947107625

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7464801383471267

> <JCHEM_POLAR_SURFACE_AREA>
180.04999999999995

> <JCHEM_REFRACTIVITY>
75.17999999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.93e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 2-(3,4-dihydroxy-5-oxooxolan-2-yl)-2-(3,4,5-trihydroxybenzoyloxy)acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037203
     RDKit          3D
5-Methoxy-galloyl-1,4-galactarolactone
 39 40  0  0  0  0  0  0  0  0999 V2000
   -3.4759    3.5738   -1.5812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9704    2.5136   -0.8129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6977    2.0170   -0.8887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8919    2.5343   -1.7062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2883    0.8877   -0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0368    0.4987   -0.2133 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0429    0.5542    0.7060 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7812    0.9949    1.8533 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3740    0.1045    0.3289 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6179   -0.3702   -0.9354 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8700   -0.8021   -1.3169 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1070   -1.2860   -2.6144 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9167   -0.7604   -0.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1732   -1.1949   -0.7957 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6915   -0.2862    0.8673 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7636   -0.2590    1.7499 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4360    0.1409    1.2321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1777   -0.3029   -0.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5482   -0.0144    0.0332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1545   -1.2076    0.3987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3564   -1.5314    0.2236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1697   -2.1118    1.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9892   -3.2469    0.2611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9244   -1.2461    1.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9128   -0.4931    2.2093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8765    4.3333   -0.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6758    4.0960   -2.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3223    3.2767   -2.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3634    1.2534    1.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8059   -0.4134   -1.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3527   -1.3188   -3.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9282   -1.1617   -0.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6818    0.0738    2.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2765    0.5101    2.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9815   -0.8952   -1.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4666   -2.3550    2.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8002   -3.8196    0.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9996   -1.8080    0.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8130   -0.4781    2.6173 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
  6  7  1  0
  7  8  2  0
  7  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
  5 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 17  9  1  0
 24 18  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  5 29  1  0
 10 30  1  0
 12 31  1  0
 14 32  1  0
 16 33  1  0
 17 34  1  0
 18 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       0.564  -5.596   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.264  -5.596   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.264  -8.264   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.494  -6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.804  -5.596   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.804  -8.264   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.574  -6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.342  -9.758   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.022 -11.265   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.874  -9.597   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.644  -8.264   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.954  -6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.356 -12.035   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.874  -6.930   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      10.574  -4.263   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      10.574  -9.597   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      12.114  -6.930   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       0.312  -8.614   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -0.385 -11.891   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       5.184  -5.596   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       2.517 -13.566   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       3.644  -5.596   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       3.500 -11.004   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       5.184  -8.264   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    9   10   18                                                  
CONECT    9    8   13   19                                                  
CONECT   10    8   11   24                                                  
CONECT   11   10   14   25                                                  
CONECT   12    4   20   25                                                  
CONECT   13    9   21   24                                                  
CONECT   14   11   22   23                                                  
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   14                                                       
CONECT   24   10   13                                                       
CONECT   25   11   12                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   52    0
END

COMPND    HMDB0037203
HETATM    1  C1  UNL     1      -3.476   3.574  -1.581  1.00  0.00           C  
HETATM    2  O1  UNL     1      -2.970   2.514  -0.813  1.00  0.00           O  
HETATM    3  C2  UNL     1      -1.698   2.017  -0.889  1.00  0.00           C  
HETATM    4  O2  UNL     1      -0.892   2.534  -1.706  1.00  0.00           O  
HETATM    5  C3  UNL     1      -1.288   0.888  -0.016  1.00  0.00           C  
HETATM    6  O3  UNL     1       0.037   0.499  -0.213  1.00  0.00           O  
HETATM    7  C4  UNL     1       1.043   0.554   0.706  1.00  0.00           C  
HETATM    8  O4  UNL     1       0.781   0.995   1.853  1.00  0.00           O  
HETATM    9  C5  UNL     1       2.374   0.104   0.329  1.00  0.00           C  
HETATM   10  C6  UNL     1       2.618  -0.370  -0.935  1.00  0.00           C  
HETATM   11  C7  UNL     1       3.870  -0.802  -1.317  1.00  0.00           C  
HETATM   12  O5  UNL     1       4.107  -1.286  -2.614  1.00  0.00           O  
HETATM   13  C8  UNL     1       4.917  -0.760  -0.409  1.00  0.00           C  
HETATM   14  O6  UNL     1       6.173  -1.195  -0.796  1.00  0.00           O  
HETATM   15  C9  UNL     1       4.692  -0.286   0.867  1.00  0.00           C  
HETATM   16  O7  UNL     1       5.764  -0.259   1.750  1.00  0.00           O  
HETATM   17  C10 UNL     1       3.436   0.141   1.232  1.00  0.00           C  
HETATM   18  C11 UNL     1      -2.178  -0.303  -0.149  1.00  0.00           C  
HETATM   19  O8  UNL     1      -3.548  -0.014   0.033  1.00  0.00           O  
HETATM   20  C12 UNL     1      -4.155  -1.208   0.399  1.00  0.00           C  
HETATM   21  O9  UNL     1      -5.356  -1.531   0.224  1.00  0.00           O  
HETATM   22  C13 UNL     1      -3.170  -2.112   1.057  1.00  0.00           C  
HETATM   23  O10 UNL     1      -2.989  -3.247   0.261  1.00  0.00           O  
HETATM   24  C14 UNL     1      -1.924  -1.246   1.025  1.00  0.00           C  
HETATM   25  O11 UNL     1      -1.913  -0.493   2.209  1.00  0.00           O  
HETATM   26  H1  UNL     1      -3.877   4.333  -0.872  1.00  0.00           H  
HETATM   27  H2  UNL     1      -2.676   4.096  -2.161  1.00  0.00           H  
HETATM   28  H3  UNL     1      -4.322   3.277  -2.232  1.00  0.00           H  
HETATM   29  H4  UNL     1      -1.363   1.253   1.047  1.00  0.00           H  
HETATM   30  H5  UNL     1       1.806  -0.413  -1.672  1.00  0.00           H  
HETATM   31  H6  UNL     1       3.353  -1.319  -3.277  1.00  0.00           H  
HETATM   32  H7  UNL     1       6.928  -1.162  -0.131  1.00  0.00           H  
HETATM   33  H8  UNL     1       5.682   0.074   2.702  1.00  0.00           H  
HETATM   34  H9  UNL     1       3.276   0.510   2.238  1.00  0.00           H  
HETATM   35  H10 UNL     1      -1.981  -0.895  -1.064  1.00  0.00           H  
HETATM   36  H11 UNL     1      -3.467  -2.355   2.088  1.00  0.00           H  
HETATM   37  H12 UNL     1      -3.800  -3.820   0.438  1.00  0.00           H  
HETATM   38  H13 UNL     1      -1.000  -1.808   0.910  1.00  0.00           H  
HETATM   39  H14 UNL     1      -2.813  -0.478   2.617  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6   18   29
CONECT    6    7
CONECT    7    8    8    9
CONECT    9   10   10   17
CONECT   10   11   30
CONECT   11   12   13   13
CONECT   12   31
CONECT   13   14   15
CONECT   14   32
CONECT   15   16   17   17
CONECT   16   33
CONECT   17   34
CONECT   18   19   24   35
CONECT   19   20
CONECT   20   21   21   22
CONECT   22   23   24   36
CONECT   23   37
CONECT   24   25   38
CONECT   25   39
END

HMDB0037203
     RDKit          3D
5-Methoxy-galloyl-1,4-galactarolactone
 39 40  0  0  0  0  0  0  0  0999 V2000
   -3.4759    3.5738   -1.5812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9704    2.5136   -0.8129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6977    2.0170   -0.8887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8919    2.5343   -1.7062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2883    0.8877   -0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0368    0.4987   -0.2133 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0429    0.5542    0.7060 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7812    0.9949    1.8533 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3740    0.1045    0.3289 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6179   -0.3702   -0.9354 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8700   -0.8021   -1.3169 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1070   -1.2860   -2.6144 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9167   -0.7604   -0.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1732   -1.1949   -0.7957 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6915   -0.2862    0.8673 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7636   -0.2590    1.7499 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4360    0.1409    1.2321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1777   -0.3029   -0.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5482   -0.0144    0.0332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1545   -1.2076    0.3987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3564   -1.5314    0.2236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1697   -2.1118    1.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9892   -3.2469    0.2611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9244   -1.2461    1.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9128   -0.4931    2.2093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8765    4.3333   -0.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6758    4.0960   -2.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3223    3.2767   -2.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3634    1.2534    1.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8059   -0.4134   -1.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3527   -1.3188   -3.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9282   -1.1617   -0.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6818    0.0738    2.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2765    0.5101    2.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9815   -0.8952   -1.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4666   -2.3550    2.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8002   -3.8196    0.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9996   -1.8080    0.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8130   -0.4781    2.6173 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
  6  7  1  0
  7  8  2  0
  7  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
  5 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 17  9  1  0
 24 18  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  5 29  1  0
 10 30  1  0
 12 31  1  0
 14 32  1  0
 16 33  1  0
 17 34  1  0
 18 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
Methyl 2-(3,4-dihydroxy-5-oxooxolan-2-yl)-2-(3,4,5-trihydroxybenzoyloxy)acetic acid	HMDB

Chemical Formula

C₁₄H₁₄O₁₁

Average Molecular Weight

358.2544

Monoisotopic Molecular Weight

358.05361129

IUPAC Name

methyl 2-(3,4-dihydroxy-5-oxooxolan-2-yl)-2-(3,4,5-trihydroxybenzoyloxy)acetate

Traditional Name

methyl 2-(3,4-dihydroxy-5-oxooxolan-2-yl)-2-(3,4,5-trihydroxybenzoyloxy)acetate

CAS Registry Number

Not Available

SMILES

COC(=O)C(OC(=O)C1=CC(O)=C(O)C(O)=C1)C1OC(=O)C(O)C1O

InChI Identifier

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

InChI Key

RQUDYYZIFCIQQF-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
Secondary alcohol
Carboxylic acid ester
1,2-diol
Lactone
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Polyol
Carbonyl group
Organic oxygen compound
Hydrocarbon derivative
Alcohol
Organic oxide
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: HMDB0037203)
Cytoplasm (HMDB: HMDB0037203)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037203)

Source

Exogenous

Exogenous (HMDB: HMDB0037203)

Food

Food (HMDB: HMDB0037203)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0037203)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0037203)

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	8.93 g/L	ALOGPS
logP	0.37	ALOGPS
logP	-0.69	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	8.1	ChemAxon
pKa (Strongest Basic)	-3.7	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	31.55 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]+	183.082	31661259
DarkChem	[M-H]-	179.439	31661259
DeepCCS	[M+H]+	173.239	30932474
DeepCCS	[M-H]-	170.881	30932474
DeepCCS	[M-2H]-	205.299	30932474
DeepCCS	[M+Na]+	180.398	30932474
AllCCS	[M+H]+	179.0	32859911
AllCCS	[M+H-H2O]+	176.0	32859911
AllCCS	[M+NH4]+	181.7	32859911
AllCCS	[M+Na]+	182.5	32859911
AllCCS	[M-H]-	175.1	32859911
AllCCS	[M+Na-2H]-	174.9	32859911
AllCCS	[M+HCOO]-	174.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5-Methoxy-galloyl-1,4-galactarolactone	COC(=O)C(OC(=O)C1=CC(O)=C(O)C(O)=C1)C1OC(=O)C(O)C1O	4908.9	Standard polar	33892256
5-Methoxy-galloyl-1,4-galactarolactone	COC(=O)C(OC(=O)C1=CC(O)=C(O)C(O)=C1)C1OC(=O)C(O)C1O	2958.9	Standard non polar	33892256
5-Methoxy-galloyl-1,4-galactarolactone	COC(=O)C(OC(=O)C1=CC(O)=C(O)C(O)=C1)C1OC(=O)C(O)C1O	3048.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5-Methoxy-galloyl-1,4-galactarolactone,1TMS,isomer #1	COC(=O)C(OC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C)=C1)C1OC(=O)C(O)C1O	2932.3	Semi standard non polar	33892256
5-Methoxy-galloyl-1,4-galactarolactone,1TMS,isomer #2	COC(=O)C(OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)C1OC(=O)C(O)C1O	2990.7	Semi standard non polar	33892256
5-Methoxy-galloyl-1,4-galactarolactone,1TMS,isomer #3	COC(=O)C(OC(=O)C1=CC(O)=C(O)C(O)=C1)C1OC(=O)C(O[Si](C)(C)C)C1O	3029.4	Semi standard non polar	33892256
5-Methoxy-galloyl-1,4-galactarolactone,1TMS,isomer #4	COC(=O)C(OC(=O)C1=CC(O)=C(O)C(O)=C1)C1OC(=O)C(O)C1O[Si](C)(C)C	3005.8	Semi standard non polar	33892256
5-Methoxy-galloyl-1,4-galactarolactone,2TMS,isomer #1	COC(=O)C(OC(=O)C1=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C1)C1OC(=O)C(O)C1O	2991.1	Semi standard non polar	33892256
5-Methoxy-galloyl-1,4-galactarolactone,2TMS,isomer #2	COC(=O)C(OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C1OC(=O)C(O)C1O	2964.0	Semi standard non polar	33892256
5-Methoxy-galloyl-1,4-galactarolactone,2TMS,isomer #3	COC(=O)C(OC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C)=C1)C1OC(=O)C(O[Si](C)(C)C)C1O	2938.2	Semi standard non polar	33892256
5-Methoxy-galloyl-1,4-galactarolactone,2TMS,isomer #4	COC(=O)C(OC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C)=C1)C1OC(=O)C(O)C1O[Si](C)(C)C	2902.5	Semi standard non polar	33892256
5-Methoxy-galloyl-1,4-galactarolactone,2TMS,isomer #5	COC(=O)C(OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)C1OC(=O)C(O[Si](C)(C)C)C1O	3010.8	Semi standard non polar	33892256
5-Methoxy-galloyl-1,4-galactarolactone,2TMS,isomer #6	COC(=O)C(OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)C1OC(=O)C(O)C1O[Si](C)(C)C	2981.6	Semi standard non polar	33892256
5-Methoxy-galloyl-1,4-galactarolactone,2TMS,isomer #7	COC(=O)C(OC(=O)C1=CC(O)=C(O)C(O)=C1)C1OC(=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3018.8	Semi standard non polar	33892256
5-Methoxy-galloyl-1,4-galactarolactone,3TMS,isomer #1	COC(=O)C(OC(=O)C1=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C1OC(=O)C(O)C1O	2948.5	Semi standard non polar	33892256
5-Methoxy-galloyl-1,4-galactarolactone,3TMS,isomer #2	COC(=O)C(OC(=O)C1=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C1)C1OC(=O)C(O[Si](C)(C)C)C1O	3028.1	Semi standard non polar	33892256
5-Methoxy-galloyl-1,4-galactarolactone,3TMS,isomer #3	COC(=O)C(OC(=O)C1=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C1)C1OC(=O)C(O)C1O[Si](C)(C)C	2988.3	Semi standard non polar	33892256
5-Methoxy-galloyl-1,4-galactarolactone,3TMS,isomer #4	COC(=O)C(OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C1OC(=O)C(O[Si](C)(C)C)C1O	2996.6	Semi standard non polar	33892256
5-Methoxy-galloyl-1,4-galactarolactone,3TMS,isomer #5	COC(=O)C(OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C1OC(=O)C(O)C1O[Si](C)(C)C	2953.0	Semi standard non polar	33892256
5-Methoxy-galloyl-1,4-galactarolactone,3TMS,isomer #6	COC(=O)C(OC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C)=C1)C1OC(=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2911.4	Semi standard non polar	33892256
5-Methoxy-galloyl-1,4-galactarolactone,3TMS,isomer #7	COC(=O)C(OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)C1OC(=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2982.3	Semi standard non polar	33892256
5-Methoxy-galloyl-1,4-galactarolactone,4TMS,isomer #1	COC(=O)C(OC(=O)C1=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C1OC(=O)C(O[Si](C)(C)C)C1O	2996.9	Semi standard non polar	33892256
5-Methoxy-galloyl-1,4-galactarolactone,4TMS,isomer #2	COC(=O)C(OC(=O)C1=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C1OC(=O)C(O)C1O[Si](C)(C)C	2946.0	Semi standard non polar	33892256
5-Methoxy-galloyl-1,4-galactarolactone,4TMS,isomer #3	COC(=O)C(OC(=O)C1=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C1)C1OC(=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2990.3	Semi standard non polar	33892256
5-Methoxy-galloyl-1,4-galactarolactone,4TMS,isomer #4	COC(=O)C(OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C1OC(=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2966.9	Semi standard non polar	33892256
5-Methoxy-galloyl-1,4-galactarolactone,5TMS,isomer #1	COC(=O)C(OC(=O)C1=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C1OC(=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2973.1	Semi standard non polar	33892256
5-Methoxy-galloyl-1,4-galactarolactone,1TBDMS,isomer #1	COC(=O)C(OC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)C1OC(=O)C(O)C1O	3198.5	Semi standard non polar	33892256
5-Methoxy-galloyl-1,4-galactarolactone,1TBDMS,isomer #2	COC(=O)C(OC(=O)C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)C1OC(=O)C(O)C1O	3221.7	Semi standard non polar	33892256
5-Methoxy-galloyl-1,4-galactarolactone,1TBDMS,isomer #3	COC(=O)C(OC(=O)C1=CC(O)=C(O)C(O)=C1)C1OC(=O)C(O[Si](C)(C)C(C)(C)C)C1O	3289.3	Semi standard non polar	33892256
5-Methoxy-galloyl-1,4-galactarolactone,1TBDMS,isomer #4	COC(=O)C(OC(=O)C1=CC(O)=C(O)C(O)=C1)C1OC(=O)C(O)C1O[Si](C)(C)C(C)(C)C	3257.7	Semi standard non polar	33892256
5-Methoxy-galloyl-1,4-galactarolactone,2TBDMS,isomer #1	COC(=O)C(OC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)C1OC(=O)C(O)C1O	3456.4	Semi standard non polar	33892256
5-Methoxy-galloyl-1,4-galactarolactone,2TBDMS,isomer #2	COC(=O)C(OC(=O)C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)C1OC(=O)C(O)C1O	3414.3	Semi standard non polar	33892256
5-Methoxy-galloyl-1,4-galactarolactone,2TBDMS,isomer #3	COC(=O)C(OC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)C1OC(=O)C(O[Si](C)(C)C(C)(C)C)C1O	3429.3	Semi standard non polar	33892256
5-Methoxy-galloyl-1,4-galactarolactone,2TBDMS,isomer #4	COC(=O)C(OC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)C1OC(=O)C(O)C1O[Si](C)(C)C(C)(C)C	3388.7	Semi standard non polar	33892256
5-Methoxy-galloyl-1,4-galactarolactone,2TBDMS,isomer #5	COC(=O)C(OC(=O)C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)C1OC(=O)C(O[Si](C)(C)C(C)(C)C)C1O	3481.4	Semi standard non polar	33892256
5-Methoxy-galloyl-1,4-galactarolactone,2TBDMS,isomer #6	COC(=O)C(OC(=O)C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)C1OC(=O)C(O)C1O[Si](C)(C)C(C)(C)C	3455.9	Semi standard non polar	33892256
5-Methoxy-galloyl-1,4-galactarolactone,2TBDMS,isomer #7	COC(=O)C(OC(=O)C1=CC(O)=C(O)C(O)=C1)C1OC(=O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3443.8	Semi standard non polar	33892256
5-Methoxy-galloyl-1,4-galactarolactone,3TBDMS,isomer #1	COC(=O)C(OC(=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)C1OC(=O)C(O)C1O	3603.7	Semi standard non polar	33892256
5-Methoxy-galloyl-1,4-galactarolactone,3TBDMS,isomer #2	COC(=O)C(OC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)C1OC(=O)C(O[Si](C)(C)C(C)(C)C)C1O	3705.7	Semi standard non polar	33892256
5-Methoxy-galloyl-1,4-galactarolactone,3TBDMS,isomer #3	COC(=O)C(OC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)C1OC(=O)C(O)C1O[Si](C)(C)C(C)(C)C	3672.7	Semi standard non polar	33892256
5-Methoxy-galloyl-1,4-galactarolactone,3TBDMS,isomer #4	COC(=O)C(OC(=O)C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)C1OC(=O)C(O[Si](C)(C)C(C)(C)C)C1O	3667.3	Semi standard non polar	33892256
5-Methoxy-galloyl-1,4-galactarolactone,3TBDMS,isomer #5	COC(=O)C(OC(=O)C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)C1OC(=O)C(O)C1O[Si](C)(C)C(C)(C)C	3632.8	Semi standard non polar	33892256
5-Methoxy-galloyl-1,4-galactarolactone,3TBDMS,isomer #6	COC(=O)C(OC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)C1OC(=O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3599.0	Semi standard non polar	33892256
5-Methoxy-galloyl-1,4-galactarolactone,3TBDMS,isomer #7	COC(=O)C(OC(=O)C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)C1OC(=O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3678.3	Semi standard non polar	33892256
5-Methoxy-galloyl-1,4-galactarolactone,4TBDMS,isomer #1	COC(=O)C(OC(=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)C1OC(=O)C(O[Si](C)(C)C(C)(C)C)C1O	3830.5	Semi standard non polar	33892256
5-Methoxy-galloyl-1,4-galactarolactone,4TBDMS,isomer #2	COC(=O)C(OC(=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)C1OC(=O)C(O)C1O[Si](C)(C)C(C)(C)C	3794.3	Semi standard non polar	33892256
5-Methoxy-galloyl-1,4-galactarolactone,4TBDMS,isomer #3	COC(=O)C(OC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)C1OC(=O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3868.8	Semi standard non polar	33892256
5-Methoxy-galloyl-1,4-galactarolactone,4TBDMS,isomer #4	COC(=O)C(OC(=O)C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)C1OC(=O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3826.1	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 - 5-Methoxy-galloyl-1,4-galactarolactone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fb9-3943000000-53b844b553da363c0ac5	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Methoxy-galloyl-1,4-galactarolactone GC-MS (4 TMS) - 70eV, Positive	splash10-001i-8322449000-8287d855b2355cc5e474	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Methoxy-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 - 5-Methoxy-galloyl-1,4-galactarolactone 10V, Positive-QTOF	splash10-0pbl-0829000000-ef043ff5144b0a77f394	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methoxy-galloyl-1,4-galactarolactone 20V, Positive-QTOF	splash10-0ufr-0912000000-bffd7ab8ddaa02c83736	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methoxy-galloyl-1,4-galactarolactone 40V, Positive-QTOF	splash10-0udi-3910000000-4f365f3951a616f02764	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methoxy-galloyl-1,4-galactarolactone 10V, Negative-QTOF	splash10-0ap0-2956000000-6d9e7933d256626d4321	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methoxy-galloyl-1,4-galactarolactone 20V, Negative-QTOF	splash10-014i-0901000000-9697e985c119dbff8e14	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methoxy-galloyl-1,4-galactarolactone 40V, Negative-QTOF	splash10-016r-2910000000-582dc09ea76d393e6475	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methoxy-galloyl-1,4-galactarolactone 10V, Negative-QTOF	splash10-0a4i-0379000000-34081d7e5aadbe28b6a3	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methoxy-galloyl-1,4-galactarolactone 20V, Negative-QTOF	splash10-00or-2940000000-37a0bf06bdd36e86263d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methoxy-galloyl-1,4-galactarolactone 40V, Negative-QTOF	splash10-016r-1900000000-db912b9dc4ebef0d71f8	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methoxy-galloyl-1,4-galactarolactone 10V, Positive-QTOF	splash10-0a4r-0916000000-e017d8861bfc9f72bd2c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methoxy-galloyl-1,4-galactarolactone 20V, Positive-QTOF	splash10-0udi-2943000000-03147418da008afd4a75	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methoxy-galloyl-1,4-galactarolactone 40V, Positive-QTOF	splash10-0udi-6910000000-f9fd846427003955b32c	2021-09-24	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

FDB016208

KNApSAcK ID

Not Available

Chemspider ID

35014386

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85241966

PDB ID

Not Available

ChEBI ID

174790

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 5-Methoxy-galloyl-1,4-galactarolactone (HMDB0037203)

MOL for HMDB0037203 (5-Methoxy-galloyl-1,4-galactarolactone)

3D MOL for HMDB0037203 (5-Methoxy-galloyl-1,4-galactarolactone)

3D SDF for HMDB0037203 (5-Methoxy-galloyl-1,4-galactarolactone)

3D-SDF for HMDB0037203 (5-Methoxy-galloyl-1,4-galactarolactone)

PDB for HMDB0037203 (5-Methoxy-galloyl-1,4-galactarolactone)

3D PDB for HMDB0037203 (5-Methoxy-galloyl-1,4-galactarolactone)

SMILES for HMDB0037203 (5-Methoxy-galloyl-1,4-galactarolactone)

INCHI for HMDB0037203 (5-Methoxy-galloyl-1,4-galactarolactone)

Structure for HMDB0037203 (5-Methoxy-galloyl-1,4-galactarolactone)

3D Structure for HMDB0037203 (5-Methoxy-galloyl-1,4-galactarolactone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra