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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:07:25 UTC

Update Date

2022-03-07 02:55:07 UTC

HMDB ID

HMDB0036935

Secondary Accession Numbers

HMDB36935

Metabolite Identification

Common Name

Dimethyl 2-galloylgalactarate

Description

Dimethyl 2-galloylgalactarate belongs to the class of organic compounds known as glucuronic acid derivatives. Glucuronic acid derivatives are compounds containing a glucuronic acid moiety (or a derivative), which consists of a glucose moiety with the C6 carbon oxidized to a carboxylic acid. Dimethyl 2-galloylgalactarate has been detected, but not quantified in, fruits. This could make dimethyl 2-galloylgalactarate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Dimethyl 2-galloylgalactarate.

Structure

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


  Mrv0541 05061309252D          

 27 27  0  0  0  0            999 V2000
    5.0352   -3.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9845   -4.2907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7159   -1.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6358   -0.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9058   -1.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2560   -0.5488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1758    0.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9860    0.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3347   -2.5757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7946   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1449   -2.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9845   -2.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3657   -1.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6850   -3.0434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0662   -0.7048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9058    1.1662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5261    0.8543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0647   -3.3552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0647   -1.1725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4149   -1.6402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6358   -2.4198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4149   -3.8230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0957   -3.0434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4951   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546   -3.5111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4444   -1.4843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  8  6  2  0  0  0  0
  8  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13  5  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  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 10  1  0  0  0  0
 21 11  1  0  0  0  0
 22 13  2  0  0  0  0
 23 14  2  0  0  0  0
 24 15  2  0  0  0  0
 25  1  1  0  0  0  0
 25 14  1  0  0  0  0
 26  2  1  0  0  0  0
 26 15  1  0  0  0  0
 27 12  1  0  0  0  0
 27 13  1  0  0  0  0
M  END

HMDB0036935
     RDKit          3D
Dimethyl 2-galloylgalactarate
 45 45  0  0  0  0  0  0  0  0999 V2000
    4.2900   -3.4368   -0.9910 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7272   -2.1608   -0.7481 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4964   -1.7932    0.5534 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7788   -2.5739    1.5175 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9102   -0.4790    0.9213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6814    0.2062   -0.2670 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6487   -0.6814    1.7226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0615   -1.3993    2.8817 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0265    0.5618    2.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0129    1.2499    2.9610 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3456    1.4656    1.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6459    0.8929    0.5022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9944    1.1274    0.5542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3166    1.9699    1.4275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9798    0.4940   -0.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3122    0.8124   -0.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2675    0.2163   -0.9404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6139    0.5384   -0.7922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9428   -0.7027   -1.8971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9325   -1.2882   -2.6883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6050   -1.0332   -2.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2846   -1.9576   -3.0190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6446   -0.4226   -1.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2241    2.4227    0.5715 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1663    2.9561    1.2147 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1057    2.7927   -0.7489 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9567    3.7048   -1.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5694   -3.9566   -0.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2374   -3.3217   -1.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5778   -4.1057   -1.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6772    0.0975    1.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0569   -0.3284   -0.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0066   -1.3625    1.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6310   -0.8295    3.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2594    0.2805    3.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0059    1.0578    3.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2543    2.1700    1.9598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6162    1.5271    0.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8839    1.2148   -0.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6462   -1.9619   -3.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3551   -2.2705   -3.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6228   -0.7238   -1.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7043    3.1087   -1.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3396    4.3515   -2.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4209    4.3377   -0.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  2  0
 11 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 23 15  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  5 31  1  0
  6 32  1  0
  7 33  1  0
  8 34  1  0
  9 35  1  0
 10 36  1  0
 11 37  1  0
 16 38  1  0
 18 39  1  0
 20 40  1  0
 22 41  1  0
 23 42  1  0
 27 43  1  0
 27 44  1  0
 27 45  1  0
M  END


  Mrv0541 05061309252D          

 27 27  0  0  0  0            999 V2000
    5.0352   -3.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9845   -4.2907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7159   -1.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6358   -0.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9058   -1.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2560   -0.5488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1758    0.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9860    0.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3347   -2.5757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7946   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1449   -2.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9845   -2.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3657   -1.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6850   -3.0434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0662   -0.7048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9058    1.1662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5261    0.8543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0647   -3.3552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0647   -1.1725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4149   -1.6402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6358   -2.4198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4149   -3.8230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0957   -3.0434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4951   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546   -3.5111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4444   -1.4843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  8  6  2  0  0  0  0
  8  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13  5  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  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 10  1  0  0  0  0
 21 11  1  0  0  0  0
 22 13  2  0  0  0  0
 23 14  2  0  0  0  0
 24 15  2  0  0  0  0
 25  1  1  0  0  0  0
 25 14  1  0  0  0  0
 26  2  1  0  0  0  0
 26 15  1  0  0  0  0
 27 12  1  0  0  0  0
 27 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036935

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H18O12/c1-25-14(23)11(21)9(19)10(20)12(15(24)26-2)27-13(22)5-3-6(16)8(18)7(17)4-5/h3-4,9-12,16-21H,1-2H3

> <INCHI_KEY>
FUZPULBJXZQHRK-UHFFFAOYSA-N

> <FORMULA>
C15H18O12

> <MOLECULAR_WEIGHT>
390.2962

> <EXACT_MASS>
390.07982604

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
35.58750375671941

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,6-dimethyl 2,3,4-trihydroxy-5-(3,4,5-trihydroxybenzoyloxy)hexanedioate

> <ALOGPS_LOGP>
-0.02

> <JCHEM_LOGP>
-1.2130777769999996

> <ALOGPS_LOGS>
-1.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.119320739969455

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.097115919488768

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7316025166568147

> <JCHEM_POLAR_SURFACE_AREA>
200.27999999999997

> <JCHEM_REFRACTIVITY>
83.4413

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.67e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,6-dimethyl 2,3,4-trihydroxy-5-(3,4,5-trihydroxybenzoyloxy)hexanedioate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036935
     RDKit          3D
Dimethyl 2-galloylgalactarate
 45 45  0  0  0  0  0  0  0  0999 V2000
    4.2900   -3.4368   -0.9910 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7272   -2.1608   -0.7481 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4964   -1.7932    0.5534 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7788   -2.5739    1.5175 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9102   -0.4790    0.9213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6814    0.2062   -0.2670 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6487   -0.6814    1.7226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0615   -1.3993    2.8817 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0265    0.5618    2.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0129    1.2499    2.9610 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3456    1.4656    1.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6459    0.8929    0.5022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9944    1.1274    0.5542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3166    1.9699    1.4275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9798    0.4940   -0.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3122    0.8124   -0.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2675    0.2163   -0.9404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6139    0.5384   -0.7922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9428   -0.7027   -1.8971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9325   -1.2882   -2.6883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6050   -1.0332   -2.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2846   -1.9576   -3.0190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6446   -0.4226   -1.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2241    2.4227    0.5715 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1663    2.9561    1.2147 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1057    2.7927   -0.7489 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9567    3.7048   -1.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5694   -3.9566   -0.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2374   -3.3217   -1.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5778   -4.1057   -1.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6772    0.0975    1.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0569   -0.3284   -0.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0066   -1.3625    1.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6310   -0.8295    3.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2594    0.2805    3.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0059    1.0578    3.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2543    2.1700    1.9598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6162    1.5271    0.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8839    1.2148   -0.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6462   -1.9619   -3.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3551   -2.2705   -3.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6228   -0.7238   -1.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7043    3.1087   -1.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3396    4.3515   -2.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4209    4.3377   -0.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  2  0
 11 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 23 15  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  5 31  1  0
  6 32  1  0
  7 33  1  0
  8 34  1  0
  9 35  1  0
 10 36  1  0
 11 37  1  0
 16 38  1  0
 18 39  1  0
 20 40  1  0
 22 41  1  0
 23 42  1  0
 27 43  1  0
 27 44  1  0
 27 45  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       9.399  -6.554   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.838  -8.009   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.203  -2.189   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.187  -0.442   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.691  -1.898   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.211  -1.024   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.195   0.722   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.707   0.431   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.358  -4.808   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.350  -3.644   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.870  -4.517   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.838  -3.935   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.683  -3.062   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.879  -5.681   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -5.724  -1.316   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -1.691   2.177   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -4.715   1.595   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       3.854  -6.263   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       3.854  -2.189   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       6.374  -3.062   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -1.187  -4.517   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       6.374  -7.136   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -0.179  -5.681   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       8.391  -5.390   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       2.342  -6.554   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       0.830  -2.771   0.000  0.00  0.00           O+0
CONECT    1   25                                                            
CONECT    2   26                                                            
CONECT    3    5    6                                                       
CONECT    4    5    7                                                       
CONECT    5    3    4   13                                                  
CONECT    6    3    8   16                                                  
CONECT    7    4    8   17                                                  
CONECT    8    6    7   18                                                  
CONECT    9   10   11   19                                                  
CONECT   10    9   12   20                                                  
CONECT   11    9   14   21                                                  
CONECT   12   10   15   27                                                  
CONECT   13    5   22   27                                                  
CONECT   14   11   23   25                                                  
CONECT   15   12   24   26                                                  
CONECT   16    6                                                            
CONECT   17    7                                                            
CONECT   18    8                                                            
CONECT   19    9                                                            
CONECT   20   10                                                            
CONECT   21   11                                                            
CONECT   22   13                                                            
CONECT   23   14                                                            
CONECT   24   15                                                            
CONECT   25    1   14                                                       
CONECT   26    2   15                                                       
CONECT   27   12   13                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   54    0
END

COMPND    HMDB0036935
HETATM    1  C1  UNL     1       4.290  -3.437  -0.991  1.00  0.00           C  
HETATM    2  O1  UNL     1       3.727  -2.161  -0.748  1.00  0.00           O  
HETATM    3  C2  UNL     1       3.496  -1.793   0.553  1.00  0.00           C  
HETATM    4  O2  UNL     1       3.779  -2.574   1.518  1.00  0.00           O  
HETATM    5  C3  UNL     1       2.910  -0.479   0.921  1.00  0.00           C  
HETATM    6  O3  UNL     1       2.681   0.206  -0.267  1.00  0.00           O  
HETATM    7  C4  UNL     1       1.649  -0.681   1.723  1.00  0.00           C  
HETATM    8  O4  UNL     1       2.061  -1.399   2.882  1.00  0.00           O  
HETATM    9  C5  UNL     1       1.027   0.562   2.239  1.00  0.00           C  
HETATM   10  O5  UNL     1       2.013   1.250   2.961  1.00  0.00           O  
HETATM   11  C6  UNL     1       0.346   1.466   1.280  1.00  0.00           C  
HETATM   12  O6  UNL     1      -0.646   0.893   0.502  1.00  0.00           O  
HETATM   13  C7  UNL     1      -1.994   1.127   0.554  1.00  0.00           C  
HETATM   14  O7  UNL     1      -2.317   1.970   1.428  1.00  0.00           O  
HETATM   15  C8  UNL     1      -2.980   0.494  -0.289  1.00  0.00           C  
HETATM   16  C9  UNL     1      -4.312   0.812  -0.143  1.00  0.00           C  
HETATM   17  C10 UNL     1      -5.267   0.216  -0.940  1.00  0.00           C  
HETATM   18  O8  UNL     1      -6.614   0.538  -0.792  1.00  0.00           O  
HETATM   19  C11 UNL     1      -4.943  -0.703  -1.897  1.00  0.00           C  
HETATM   20  O9  UNL     1      -5.932  -1.288  -2.688  1.00  0.00           O  
HETATM   21  C12 UNL     1      -3.605  -1.033  -2.056  1.00  0.00           C  
HETATM   22  O10 UNL     1      -3.285  -1.958  -3.019  1.00  0.00           O  
HETATM   23  C13 UNL     1      -2.645  -0.423  -1.241  1.00  0.00           C  
HETATM   24  C14 UNL     1       1.224   2.423   0.571  1.00  0.00           C  
HETATM   25  O11 UNL     1       2.166   2.956   1.215  1.00  0.00           O  
HETATM   26  O12 UNL     1       1.106   2.793  -0.749  1.00  0.00           O  
HETATM   27  C15 UNL     1       1.957   3.705  -1.388  1.00  0.00           C  
HETATM   28  H1  UNL     1       4.569  -3.957  -0.052  1.00  0.00           H  
HETATM   29  H2  UNL     1       5.237  -3.322  -1.576  1.00  0.00           H  
HETATM   30  H3  UNL     1       3.578  -4.106  -1.527  1.00  0.00           H  
HETATM   31  H4  UNL     1       3.677   0.097   1.479  1.00  0.00           H  
HETATM   32  H5  UNL     1       2.057  -0.328  -0.822  1.00  0.00           H  
HETATM   33  H6  UNL     1       1.007  -1.362   1.172  1.00  0.00           H  
HETATM   34  H7  UNL     1       2.631  -0.829   3.454  1.00  0.00           H  
HETATM   35  H8  UNL     1       0.259   0.281   3.031  1.00  0.00           H  
HETATM   36  H9  UNL     1       2.006   1.058   3.912  1.00  0.00           H  
HETATM   37  H10 UNL     1      -0.254   2.170   1.960  1.00  0.00           H  
HETATM   38  H11 UNL     1      -4.616   1.527   0.594  1.00  0.00           H  
HETATM   39  H12 UNL     1      -6.884   1.215  -0.093  1.00  0.00           H  
HETATM   40  H13 UNL     1      -5.646  -1.962  -3.382  1.00  0.00           H  
HETATM   41  H14 UNL     1      -2.355  -2.270  -3.220  1.00  0.00           H  
HETATM   42  H15 UNL     1      -1.623  -0.724  -1.416  1.00  0.00           H  
HETATM   43  H16 UNL     1       2.704   3.109  -1.980  1.00  0.00           H  
HETATM   44  H17 UNL     1       1.340   4.352  -2.046  1.00  0.00           H  
HETATM   45  H18 UNL     1       2.421   4.338  -0.626  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6    7   31
CONECT    6   32
CONECT    7    8    9   33
CONECT    8   34
CONECT    9   10   11   35
CONECT   10   36
CONECT   11   12   24   37
CONECT   12   13
CONECT   13   14   14   15
CONECT   15   16   16   23
CONECT   16   17   38
CONECT   17   18   19   19
CONECT   18   39
CONECT   19   20   21
CONECT   20   40
CONECT   21   22   23   23
CONECT   22   41
CONECT   23   42
CONECT   24   25   25   26
CONECT   26   27
CONECT   27   43   44   45
END

HMDB0036935
     RDKit          3D
Dimethyl 2-galloylgalactarate
 45 45  0  0  0  0  0  0  0  0999 V2000
    4.2900   -3.4368   -0.9910 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7272   -2.1608   -0.7481 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4964   -1.7932    0.5534 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7788   -2.5739    1.5175 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9102   -0.4790    0.9213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6814    0.2062   -0.2670 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6487   -0.6814    1.7226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0615   -1.3993    2.8817 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0265    0.5618    2.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0129    1.2499    2.9610 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3456    1.4656    1.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6459    0.8929    0.5022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9944    1.1274    0.5542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3166    1.9699    1.4275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9798    0.4940   -0.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3122    0.8124   -0.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2675    0.2163   -0.9404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6139    0.5384   -0.7922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9428   -0.7027   -1.8971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9325   -1.2882   -2.6883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6050   -1.0332   -2.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2846   -1.9576   -3.0190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6446   -0.4226   -1.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2241    2.4227    0.5715 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1663    2.9561    1.2147 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1057    2.7927   -0.7489 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9567    3.7048   -1.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5694   -3.9566   -0.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2374   -3.3217   -1.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5778   -4.1057   -1.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6772    0.0975    1.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0569   -0.3284   -0.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0066   -1.3625    1.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6310   -0.8295    3.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2594    0.2805    3.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0059    1.0578    3.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2543    2.1700    1.9598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6162    1.5271    0.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8839    1.2148   -0.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6462   -1.9619   -3.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3551   -2.2705   -3.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6228   -0.7238   -1.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7043    3.1087   -1.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3396    4.3515   -2.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4209    4.3377   -0.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  2  0
 11 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 23 15  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  5 31  1  0
  6 32  1  0
  7 33  1  0
  8 34  1  0
  9 35  1  0
 10 36  1  0
 11 37  1  0
 16 38  1  0
 18 39  1  0
 20 40  1  0
 22 41  1  0
 23 42  1  0
 27 43  1  0
 27 44  1  0
 27 45  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Dimethyl 2-galloylgalactaric acid	Generator
1,6-Dimethyl 2,3,4-trihydroxy-5-(3,4,5-trihydroxybenzoyloxy)hexanedioic acid	Generator

Chemical Formula

C₁₅H₁₈O₁₂

Average Molecular Weight

390.2962

Monoisotopic Molecular Weight

390.07982604

IUPAC Name

1,6-dimethyl 2,3,4-trihydroxy-5-(3,4,5-trihydroxybenzoyloxy)hexanedioate

Traditional Name

1,6-dimethyl 2,3,4-trihydroxy-5-(3,4,5-trihydroxybenzoyloxy)hexanedioate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C15H18O12/c1-25-14(23)11(21)9(19)10(20)12(15(24)26-2)27-13(22)5-3-6(16)8(18)7(17)4-5/h3-4,9-12,16-21H,1-2H3

InChI Key

FUZPULBJXZQHRK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as glucuronic acid derivatives. Glucuronic acid derivatives are compounds containing a glucuronic acid moiety (or a derivative), which consists of a glucose moiety with the C6 carbon oxidized to a carboxylic acid.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Glucuronic acid derivatives

Alternative Parents

Substituents

Glucuronic acid or derivatives
Galloyl ester
Gallic acid or derivatives
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
Benzoate ester
Benzenetriol
Benzoic acid or derivatives
Pyrogallol derivative
Tricarboxylic acid or derivatives
Benzoyl
Fatty acid ester
Beta-hydroxy acid
1-hydroxy-2-unsubstituted benzenoid
Phenol
1-hydroxy-4-unsubstituted benzenoid
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Monosaccharide
Hydroxy acid
Methyl ester
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Polyol
Carbonyl group
Alcohol
Organic oxide
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0036935)
Cytoplasm (HMDB: HMDB0036935)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036935)

Source

Exogenous

Food

Food (HMDB: HMDB0036935)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0036935)

Not Available

Nutrient (HMDB: HMDB0036935)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	5.67 g/L	ALOGPS
logP	-0.02	ALOGPS
logP	-1.2	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	8.1	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	200.28 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	83.44 m³·mol⁻¹	ChemAxon
Polarizability	35.59 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	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]+	188.102	31661259
DarkChem	[M-H]-	184.017	31661259
DeepCCS	[M+H]+	187.094	30932474
DeepCCS	[M-H]-	184.736	30932474
DeepCCS	[M-2H]-	218.625	30932474
DeepCCS	[M+Na]+	194.012	30932474
AllCCS	[M+H]+	184.5	32859911
AllCCS	[M+H-H2O]+	182.1	32859911
AllCCS	[M+NH4]+	186.8	32859911
AllCCS	[M+Na]+	187.4	32859911
AllCCS	[M-H]-	183.5	32859911
AllCCS	[M+Na-2H]-	183.8	32859911
AllCCS	[M+HCOO]-	184.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dimethyl 2-galloylgalactarate	COC(=O)C(O)C(O)C(O)C(OC(=O)C1=CC(O)=C(O)C(O)=C1)C(=O)OC	4892.1	Standard polar	33892256
Dimethyl 2-galloylgalactarate	COC(=O)C(O)C(O)C(O)C(OC(=O)C1=CC(O)=C(O)C(O)=C1)C(=O)OC	2953.4	Standard non polar	33892256
Dimethyl 2-galloylgalactarate	COC(=O)C(O)C(O)C(O)C(OC(=O)C1=CC(O)=C(O)C(O)=C1)C(=O)OC	3042.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Dimethyl 2-galloylgalactarate,1TMS,isomer #1	COC(=O)C(OC(=O)C1=CC(O)=C(O)C(O)=C1)C(O)C(O)C(O[Si](C)(C)C)C(=O)OC	3094.8	Semi standard non polar	33892256
Dimethyl 2-galloylgalactarate,1TMS,isomer #2	COC(=O)C(O)C(O[Si](C)(C)C)C(O)C(OC(=O)C1=CC(O)=C(O)C(O)=C1)C(=O)OC	3056.4	Semi standard non polar	33892256
Dimethyl 2-galloylgalactarate,1TMS,isomer #3	COC(=O)C(O)C(O)C(O[Si](C)(C)C)C(OC(=O)C1=CC(O)=C(O)C(O)=C1)C(=O)OC	3054.8	Semi standard non polar	33892256
Dimethyl 2-galloylgalactarate,1TMS,isomer #4	COC(=O)C(O)C(O)C(O)C(OC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C)=C1)C(=O)OC	2957.5	Semi standard non polar	33892256
Dimethyl 2-galloylgalactarate,1TMS,isomer #5	COC(=O)C(O)C(O)C(O)C(OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)C(=O)OC	2955.4	Semi standard non polar	33892256
Dimethyl 2-galloylgalactarate,2TMS,isomer #1	COC(=O)C(OC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C)=C1)C(O)C(O)C(O[Si](C)(C)C)C(=O)OC	2917.0	Semi standard non polar	33892256
Dimethyl 2-galloylgalactarate,2TMS,isomer #10	COC(=O)C(O)C(O)C(O)C(OC(=O)C1=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C1)C(=O)OC	2891.7	Semi standard non polar	33892256
Dimethyl 2-galloylgalactarate,2TMS,isomer #11	COC(=O)C(O)C(O)C(O)C(OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)OC	2880.2	Semi standard non polar	33892256
Dimethyl 2-galloylgalactarate,2TMS,isomer #2	COC(=O)C(OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)C(O)C(O)C(O[Si](C)(C)C)C(=O)OC	2936.6	Semi standard non polar	33892256
Dimethyl 2-galloylgalactarate,2TMS,isomer #3	COC(=O)C(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(OC(=O)C1=CC(O)=C(O)C(O)=C1)C(=O)OC	3034.4	Semi standard non polar	33892256
Dimethyl 2-galloylgalactarate,2TMS,isomer #4	COC(=O)C(OC(=O)C1=CC(O)=C(O)C(O)=C1)C(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)OC	3039.6	Semi standard non polar	33892256
Dimethyl 2-galloylgalactarate,2TMS,isomer #5	COC(=O)C(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(OC(=O)C1=CC(O)=C(O)C(O)=C1)C(=O)OC	3003.2	Semi standard non polar	33892256
Dimethyl 2-galloylgalactarate,2TMS,isomer #6	COC(=O)C(O)C(O[Si](C)(C)C)C(O)C(OC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C)=C1)C(=O)OC	2889.6	Semi standard non polar	33892256
Dimethyl 2-galloylgalactarate,2TMS,isomer #7	COC(=O)C(O)C(O[Si](C)(C)C)C(O)C(OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)C(=O)OC	2922.0	Semi standard non polar	33892256
Dimethyl 2-galloylgalactarate,2TMS,isomer #8	COC(=O)C(O)C(O)C(O[Si](C)(C)C)C(OC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C)=C1)C(=O)OC	2886.0	Semi standard non polar	33892256
Dimethyl 2-galloylgalactarate,2TMS,isomer #9	COC(=O)C(O)C(O)C(O[Si](C)(C)C)C(OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)C(=O)OC	2893.0	Semi standard non polar	33892256
Dimethyl 2-galloylgalactarate,3TMS,isomer #1	COC(=O)C(OC(=O)C1=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C1)C(O)C(O)C(O[Si](C)(C)C)C(=O)OC	2930.3	Semi standard non polar	33892256
Dimethyl 2-galloylgalactarate,3TMS,isomer #10	COC(=O)C(O)C(O[Si](C)(C)C)C(O)C(OC(=O)C1=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C1)C(=O)OC	2918.7	Semi standard non polar	33892256
Dimethyl 2-galloylgalactarate,3TMS,isomer #11	COC(=O)C(O)C(O[Si](C)(C)C)C(O)C(OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)OC	2898.7	Semi standard non polar	33892256
Dimethyl 2-galloylgalactarate,3TMS,isomer #12	COC(=O)C(O)C(O)C(O[Si](C)(C)C)C(OC(=O)C1=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C1)C(=O)OC	2883.5	Semi standard non polar	33892256
Dimethyl 2-galloylgalactarate,3TMS,isomer #13	COC(=O)C(O)C(O)C(O[Si](C)(C)C)C(OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)OC	2863.4	Semi standard non polar	33892256
Dimethyl 2-galloylgalactarate,3TMS,isomer #14	COC(=O)C(O)C(O)C(O)C(OC(=O)C1=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)OC	2899.3	Semi standard non polar	33892256
Dimethyl 2-galloylgalactarate,3TMS,isomer #2	COC(=O)C(OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(O)C(O)C(O[Si](C)(C)C)C(=O)OC	2911.2	Semi standard non polar	33892256
Dimethyl 2-galloylgalactarate,3TMS,isomer #3	COC(=O)C(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(OC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C)=C1)C(=O)OC	2847.8	Semi standard non polar	33892256
Dimethyl 2-galloylgalactarate,3TMS,isomer #4	COC(=O)C(OC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C)=C1)C(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)OC	2846.4	Semi standard non polar	33892256
Dimethyl 2-galloylgalactarate,3TMS,isomer #5	COC(=O)C(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)C(=O)OC	2878.7	Semi standard non polar	33892256
Dimethyl 2-galloylgalactarate,3TMS,isomer #6	COC(=O)C(OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)C(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)OC	2866.4	Semi standard non polar	33892256
Dimethyl 2-galloylgalactarate,3TMS,isomer #7	COC(=O)C(OC(=O)C1=CC(O)=C(O)C(O)=C1)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)OC	3004.1	Semi standard non polar	33892256
Dimethyl 2-galloylgalactarate,3TMS,isomer #8	COC(=O)C(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(OC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C)=C1)C(=O)OC	2838.2	Semi standard non polar	33892256
Dimethyl 2-galloylgalactarate,3TMS,isomer #9	COC(=O)C(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)C(=O)OC	2862.0	Semi standard non polar	33892256
Dimethyl 2-galloylgalactarate,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)C(O)C(O)C(O[Si](C)(C)C)C(=O)OC	2937.2	Semi standard non polar	33892256
Dimethyl 2-galloylgalactarate,4TMS,isomer #10	COC(=O)C(O)C(O[Si](C)(C)C)C(O)C(OC(=O)C1=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)OC	2915.6	Semi standard non polar	33892256
Dimethyl 2-galloylgalactarate,4TMS,isomer #11	COC(=O)C(O)C(O)C(O[Si](C)(C)C)C(OC(=O)C1=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)OC	2888.9	Semi standard non polar	33892256
Dimethyl 2-galloylgalactarate,4TMS,isomer #2	COC(=O)C(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(OC(=O)C1=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C1)C(=O)OC	2892.0	Semi standard non polar	33892256
Dimethyl 2-galloylgalactarate,4TMS,isomer #3	COC(=O)C(OC(=O)C1=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C1)C(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)OC	2882.6	Semi standard non polar	33892256
Dimethyl 2-galloylgalactarate,4TMS,isomer #4	COC(=O)C(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)OC	2879.5	Semi standard non polar	33892256
Dimethyl 2-galloylgalactarate,4TMS,isomer #5	COC(=O)C(OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)OC	2874.3	Semi standard non polar	33892256
Dimethyl 2-galloylgalactarate,4TMS,isomer #6	COC(=O)C(OC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C)=C1)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)OC	2814.1	Semi standard non polar	33892256
Dimethyl 2-galloylgalactarate,4TMS,isomer #7	COC(=O)C(OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)OC	2841.6	Semi standard non polar	33892256
Dimethyl 2-galloylgalactarate,4TMS,isomer #8	COC(=O)C(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(OC(=O)C1=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C1)C(=O)OC	2870.2	Semi standard non polar	33892256
Dimethyl 2-galloylgalactarate,4TMS,isomer #9	COC(=O)C(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)OC	2855.8	Semi standard non polar	33892256
Dimethyl 2-galloylgalactarate,5TMS,isomer #1	COC(=O)C(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(OC(=O)C1=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)OC	2909.5	Semi standard non polar	33892256
Dimethyl 2-galloylgalactarate,5TMS,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)C(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)OC	2905.9	Semi standard non polar	33892256
Dimethyl 2-galloylgalactarate,5TMS,isomer #3	COC(=O)C(OC(=O)C1=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C1)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)OC	2864.4	Semi standard non polar	33892256
Dimethyl 2-galloylgalactarate,5TMS,isomer #4	COC(=O)C(OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)OC	2864.1	Semi standard non polar	33892256
Dimethyl 2-galloylgalactarate,5TMS,isomer #5	COC(=O)C(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(OC(=O)C1=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)OC	2889.4	Semi standard non polar	33892256
Dimethyl 2-galloylgalactarate,6TMS,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)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)OC	2909.2	Semi standard non polar	33892256
Dimethyl 2-galloylgalactarate,1TBDMS,isomer #1	COC(=O)C(OC(=O)C1=CC(O)=C(O)C(O)=C1)C(O)C(O)C(O[Si](C)(C)C(C)(C)C)C(=O)OC	3314.7	Semi standard non polar	33892256
Dimethyl 2-galloylgalactarate,1TBDMS,isomer #2	COC(=O)C(O)C(O[Si](C)(C)C(C)(C)C)C(O)C(OC(=O)C1=CC(O)=C(O)C(O)=C1)C(=O)OC	3284.0	Semi standard non polar	33892256
Dimethyl 2-galloylgalactarate,1TBDMS,isomer #3	COC(=O)C(O)C(O)C(O[Si](C)(C)C(C)(C)C)C(OC(=O)C1=CC(O)=C(O)C(O)=C1)C(=O)OC	3283.1	Semi standard non polar	33892256
Dimethyl 2-galloylgalactarate,1TBDMS,isomer #4	COC(=O)C(O)C(O)C(O)C(OC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)C(=O)OC	3192.1	Semi standard non polar	33892256
Dimethyl 2-galloylgalactarate,1TBDMS,isomer #5	COC(=O)C(O)C(O)C(O)C(OC(=O)C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)C(=O)OC	3201.7	Semi standard non polar	33892256
Dimethyl 2-galloylgalactarate,2TBDMS,isomer #1	COC(=O)C(OC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)C(O)C(O)C(O[Si](C)(C)C(C)(C)C)C(=O)OC	3361.4	Semi standard non polar	33892256
Dimethyl 2-galloylgalactarate,2TBDMS,isomer #10	COC(=O)C(O)C(O)C(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)C(=O)OC	3382.9	Semi standard non polar	33892256
Dimethyl 2-galloylgalactarate,2TBDMS,isomer #11	COC(=O)C(O)C(O)C(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)C(=O)OC	3358.9	Semi standard non polar	33892256
Dimethyl 2-galloylgalactarate,2TBDMS,isomer #2	COC(=O)C(OC(=O)C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)C(O)C(O)C(O[Si](C)(C)C(C)(C)C)C(=O)OC	3416.1	Semi standard non polar	33892256
Dimethyl 2-galloylgalactarate,2TBDMS,isomer #3	COC(=O)C(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(OC(=O)C1=CC(O)=C(O)C(O)=C1)C(=O)OC	3440.8	Semi standard non polar	33892256
Dimethyl 2-galloylgalactarate,2TBDMS,isomer #4	COC(=O)C(OC(=O)C1=CC(O)=C(O)C(O)=C1)C(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=O)OC	3445.2	Semi standard non polar	33892256
Dimethyl 2-galloylgalactarate,2TBDMS,isomer #5	COC(=O)C(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(OC(=O)C1=CC(O)=C(O)C(O)=C1)C(=O)OC	3405.2	Semi standard non polar	33892256
Dimethyl 2-galloylgalactarate,2TBDMS,isomer #6	COC(=O)C(O)C(O[Si](C)(C)C(C)(C)C)C(O)C(OC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)C(=O)OC	3341.9	Semi standard non polar	33892256
Dimethyl 2-galloylgalactarate,2TBDMS,isomer #7	COC(=O)C(O)C(O[Si](C)(C)C(C)(C)C)C(O)C(OC(=O)C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)C(=O)OC	3400.5	Semi standard non polar	33892256
Dimethyl 2-galloylgalactarate,2TBDMS,isomer #8	COC(=O)C(O)C(O)C(O[Si](C)(C)C(C)(C)C)C(OC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)C(=O)OC	3325.4	Semi standard non polar	33892256
Dimethyl 2-galloylgalactarate,2TBDMS,isomer #9	COC(=O)C(O)C(O)C(O[Si](C)(C)C(C)(C)C)C(OC(=O)C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)C(=O)OC	3379.2	Semi standard non polar	33892256
Dimethyl 2-galloylgalactarate,3TBDMS,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)C(O)C(O)C(O[Si](C)(C)C(C)(C)C)C(=O)OC	3641.1	Semi standard non polar	33892256
Dimethyl 2-galloylgalactarate,3TBDMS,isomer #10	COC(=O)C(O)C(O[Si](C)(C)C(C)(C)C)C(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)C(=O)OC	3620.3	Semi standard non polar	33892256
Dimethyl 2-galloylgalactarate,3TBDMS,isomer #11	COC(=O)C(O)C(O[Si](C)(C)C(C)(C)C)C(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)C(=O)OC	3582.8	Semi standard non polar	33892256
Dimethyl 2-galloylgalactarate,3TBDMS,isomer #12	COC(=O)C(O)C(O)C(O[Si](C)(C)C(C)(C)C)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)C(=O)OC	3589.7	Semi standard non polar	33892256
Dimethyl 2-galloylgalactarate,3TBDMS,isomer #13	COC(=O)C(O)C(O)C(O[Si](C)(C)C(C)(C)C)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)C(=O)OC	3546.4	Semi standard non polar	33892256
Dimethyl 2-galloylgalactarate,3TBDMS,isomer #14	COC(=O)C(O)C(O)C(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)C(=O)OC	3557.7	Semi standard non polar	33892256
Dimethyl 2-galloylgalactarate,3TBDMS,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)C(O)C(O)C(O[Si](C)(C)C(C)(C)C)C(=O)OC	3600.2	Semi standard non polar	33892256
Dimethyl 2-galloylgalactarate,3TBDMS,isomer #3	COC(=O)C(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(OC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)C(=O)OC	3515.9	Semi standard non polar	33892256
Dimethyl 2-galloylgalactarate,3TBDMS,isomer #4	COC(=O)C(OC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)C(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=O)OC	3513.7	Semi standard non polar	33892256
Dimethyl 2-galloylgalactarate,3TBDMS,isomer #5	COC(=O)C(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(OC(=O)C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)C(=O)OC	3603.7	Semi standard non polar	33892256
Dimethyl 2-galloylgalactarate,3TBDMS,isomer #6	COC(=O)C(OC(=O)C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)C(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=O)OC	3600.7	Semi standard non polar	33892256
Dimethyl 2-galloylgalactarate,3TBDMS,isomer #7	COC(=O)C(OC(=O)C1=CC(O)=C(O)C(O)=C1)C(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)C(=O)OC	3559.6	Semi standard non polar	33892256
Dimethyl 2-galloylgalactarate,3TBDMS,isomer #8	COC(=O)C(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(OC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)C(=O)OC	3489.2	Semi standard non polar	33892256
Dimethyl 2-galloylgalactarate,3TBDMS,isomer #9	COC(=O)C(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(OC(=O)C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)C(=O)OC	3586.1	Semi standard non polar	33892256
Dimethyl 2-galloylgalactarate,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)C(O)C(O)C(O[Si](C)(C)C(C)(C)C)C(=O)OC	3783.8	Semi standard non polar	33892256
Dimethyl 2-galloylgalactarate,4TBDMS,isomer #10	COC(=O)C(O)C(O[Si](C)(C)C(C)(C)C)C(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)C(=O)OC	3775.6	Semi standard non polar	33892256
Dimethyl 2-galloylgalactarate,4TBDMS,isomer #11	COC(=O)C(O)C(O)C(O[Si](C)(C)C(C)(C)C)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)C(=O)OC	3734.5	Semi standard non polar	33892256
Dimethyl 2-galloylgalactarate,4TBDMS,isomer #2	COC(=O)C(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)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)C(=O)OC	3807.4	Semi standard non polar	33892256
Dimethyl 2-galloylgalactarate,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)C(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=O)OC	3801.4	Semi standard non polar	33892256
Dimethyl 2-galloylgalactarate,4TBDMS,isomer #4	COC(=O)C(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)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)C(=O)OC	3778.7	Semi standard non polar	33892256
Dimethyl 2-galloylgalactarate,4TBDMS,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)C(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=O)OC	3772.1	Semi standard non polar	33892256
Dimethyl 2-galloylgalactarate,4TBDMS,isomer #6	COC(=O)C(OC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)C(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)C(=O)OC	3680.2	Semi standard non polar	33892256
Dimethyl 2-galloylgalactarate,4TBDMS,isomer #7	COC(=O)C(OC(=O)C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)C(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)C(=O)OC	3768.6	Semi standard non polar	33892256
Dimethyl 2-galloylgalactarate,4TBDMS,isomer #8	COC(=O)C(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)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)C(=O)OC	3771.8	Semi standard non polar	33892256
Dimethyl 2-galloylgalactarate,4TBDMS,isomer #9	COC(=O)C(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)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)C(=O)OC	3746.4	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 - Dimethyl 2-galloylgalactarate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-6915000000-2c2aa9f8654889b33661	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dimethyl 2-galloylgalactarate GC-MS (4 TMS) - 70eV, Positive	splash10-03k9-3471109000-18095dfd5aa00f3b2543	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dimethyl 2-galloylgalactarate 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 - Dimethyl 2-galloylgalactarate 10V, Positive-QTOF	splash10-0fkc-1649000000-9c332ecbbcf56c7748f1	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimethyl 2-galloylgalactarate 20V, Positive-QTOF	splash10-0udi-3931000000-7e6cde78dfe0416afbca	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimethyl 2-galloylgalactarate 40V, Positive-QTOF	splash10-0udi-4910000000-10645e5d54ab5cd2820f	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimethyl 2-galloylgalactarate 10V, Negative-QTOF	splash10-00kr-6893000000-e75451731b1cec0c2392	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimethyl 2-galloylgalactarate 20V, Negative-QTOF	splash10-014r-4940000000-ef4a97e0357bbf6319ab	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimethyl 2-galloylgalactarate 40V, Negative-QTOF	splash10-0690-3920000000-47ca8504f3d27fb82041	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimethyl 2-galloylgalactarate 10V, Negative-QTOF	splash10-0670-5592000000-1ace98f2a49965d09c34	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimethyl 2-galloylgalactarate 20V, Negative-QTOF	splash10-0my4-4590000000-040d2f0ec03b84324cf2	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimethyl 2-galloylgalactarate 40V, Negative-QTOF	splash10-00or-2900000000-c967900f675e6ea6a8f4	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimethyl 2-galloylgalactarate 10V, Positive-QTOF	splash10-0h3u-1639000000-5bf63658e881ef563397	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimethyl 2-galloylgalactarate 20V, Positive-QTOF	splash10-0udi-3952000000-971a5d06b66c4f802ed9	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimethyl 2-galloylgalactarate 40V, Positive-QTOF	splash10-0zfr-1910000000-49877d5178ce8773c508	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
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, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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
Predicted 1D NMR	¹³C 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

FDB015904

KNApSAcK ID

Not Available

Chemspider ID

35014325

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85208222

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 Dimethyl 2-galloylgalactarate (HMDB0036935)

MOL for HMDB0036935 (Dimethyl 2-galloylgalactarate)

3D MOL for HMDB0036935 (Dimethyl 2-galloylgalactarate)

3D SDF for HMDB0036935 (Dimethyl 2-galloylgalactarate)

3D-SDF for HMDB0036935 (Dimethyl 2-galloylgalactarate)

PDB for HMDB0036935 (Dimethyl 2-galloylgalactarate)

3D PDB for HMDB0036935 (Dimethyl 2-galloylgalactarate)

SMILES for HMDB0036935 (Dimethyl 2-galloylgalactarate)

INCHI for HMDB0036935 (Dimethyl 2-galloylgalactarate)

Structure for HMDB0036935 (Dimethyl 2-galloylgalactarate)

3D Structure for HMDB0036935 (Dimethyl 2-galloylgalactarate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra