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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:26:38 UTC

Update Date

2022-03-07 02:55:14 UTC

HMDB ID

HMDB0037204

Secondary Accession Numbers

HMDB37204

Metabolite Identification

Common Name

3,5-Di-O-galloyl-1,4-galactarolactone

Description

3,5-Di-O-galloyl-1,4-galactarolactone belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. 3,5-Di-O-galloyl-1,4-galactarolactone has been detected, but not quantified in, fruits. This could make 3,5-di-O-galloyl-1,4-galactarolactone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3,5-Di-O-galloyl-1,4-galactarolactone.

Structure

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


  Mrv0541 05061309382D          

 35 37  0  0  0  0            999 V2000
    2.4675   -5.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5114   -6.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6829   -5.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0806   -5.9161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1245   -6.9780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9091   -6.7231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1787   -3.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6282   -3.7080    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
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0698   -5.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5912   -3.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8652   -5.6612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9529   -7.7850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5222   -7.2751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5143   -4.6332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2852   -5.3219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4117   -3.0788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2413   -4.2600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0392   -2.5519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
  6  4  1  0  0  0  0
  7  1  1  0  0  0  0
  8  2  2  0  0  0  0
  9  3  1  0  0  0  0
 10  4  2  0  0  0  0
 11  7  2  0  0  0  0
 11  8  1  0  0  0  0
 12  9  2  0  0  0  0
 12 10  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18  5  1  0  0  0  0
 19  6  1  0  0  0  0
 20 13  1  0  0  0  0
 21  7  1  0  0  0  0
 22  8  1  0  0  0  0
 23  9  1  0  0  0  0
 24 10  1  0  0  0  0
 25 11  1  0  0  0  0
 26 12  1  0  0  0  0
 27 13  1  0  0  0  0
 28 17  2  0  0  0  0
 29 17  1  0  0  0  0
 30 18  2  0  0  0  0
 31 19  2  0  0  0  0
 32 20  2  0  0  0  0
 33 14  1  0  0  0  0
 33 18  1  0  0  0  0
 34 15  1  0  0  0  0
 34 20  1  0  0  0  0
 35 16  1  0  0  0  0
 35 19  1  0  0  0  0
M  END

HMDB0037204
     RDKit          3D
3,5-Di-O-galloyl-1,4-galactarolactone
 51 53  0  0  0  0  0  0  0  0999 V2000
   -2.9960   -1.4634    1.4348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7933   -1.1590    0.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8305   -1.8580   -0.4584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0444   -2.8908    0.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2291   -4.1676   -0.7020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6004   -5.2013   -0.3814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1095   -4.2133   -1.7727 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4489   -2.5494   -0.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1424   -3.6423    0.4908 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1421   -3.6018    1.8668 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4147   -4.5222    2.6777 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7493   -2.2311    2.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6171   -1.6826    3.1970 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7149   -1.4561    0.9684 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8888   -0.7482    0.7179 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9098    0.6199    0.4912 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8292    1.2374    0.5137 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1943    1.2990    0.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2418    2.6501    0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4348    3.3348   -0.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4287    4.7009   -0.4662 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6055    2.6195   -0.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8346    3.2031   -0.4958 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5812    1.2424   -0.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7613    0.5337   -0.0497 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3813    0.5986    0.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5783   -0.0904   -0.3576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5198    0.5528    0.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2920    1.5728   -0.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2338    2.2084    0.6950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0913    1.9333   -1.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8573    2.9530   -1.9461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1554    1.3043   -2.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9660    1.6824   -3.5487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3873    0.2862   -1.6946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3336   -3.0460    1.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9032   -3.6137   -1.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7114   -2.2858   -1.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2720   -2.2705    2.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4927   -0.7239    3.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1384   -0.7512    0.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3345    3.2364    0.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2108    5.2812   -0.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9110    4.1928   -0.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7664   -0.4591    0.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3296   -0.4632    0.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6879    0.2800    1.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3385    1.9058    1.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5503    3.4543   -1.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5188    2.4267   -3.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6501   -0.2190   -2.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  4  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  2  0
  2 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  2  0
 14  8  1  0
 26 18  1  0
 35 27  1  0
  4 36  1  0
  7 37  1  0
  8 38  1  0
 12 39  1  0
 13 40  1  0
 14 41  1  0
 19 42  1  0
 21 43  1  0
 23 44  1  0
 25 45  1  0
 26 46  1  0
 28 47  1  0
 30 48  1  0
 32 49  1  0
 34 50  1  0
 35 51  1  0
M  END


  Mrv0541 05061309382D          

 35 37  0  0  0  0            999 V2000
    2.4675   -5.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5114   -6.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6829   -5.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0806   -5.9161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1245   -6.9780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9091   -6.7231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1787   -3.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6282   -3.7080    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
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0698   -5.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5912   -3.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8652   -5.6612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9529   -7.7850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5222   -7.2751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5143   -4.6332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2852   -5.3219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4117   -3.0788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2413   -4.2600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0392   -2.5519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
  6  4  1  0  0  0  0
  7  1  1  0  0  0  0
  8  2  2  0  0  0  0
  9  3  1  0  0  0  0
 10  4  2  0  0  0  0
 11  7  2  0  0  0  0
 11  8  1  0  0  0  0
 12  9  2  0  0  0  0
 12 10  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18  5  1  0  0  0  0
 19  6  1  0  0  0  0
 20 13  1  0  0  0  0
 21  7  1  0  0  0  0
 22  8  1  0  0  0  0
 23  9  1  0  0  0  0
 24 10  1  0  0  0  0
 25 11  1  0  0  0  0
 26 12  1  0  0  0  0
 27 13  1  0  0  0  0
 28 17  2  0  0  0  0
 29 17  1  0  0  0  0
 30 18  2  0  0  0  0
 31 19  2  0  0  0  0
 32 20  2  0  0  0  0
 33 14  1  0  0  0  0
 33 18  1  0  0  0  0
 34 15  1  0  0  0  0
 34 20  1  0  0  0  0
 35 16  1  0  0  0  0
 35 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037204

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC1=O)C(OC(=O)C1=CC(O)=C(O)C(O)=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H16O15/c21-7-1-5(2-8(22)11(7)25)18(30)33-14-13(27)20(32)34-15(14)16(17(28)29)35-19(31)6-3-9(23)12(26)10(24)4-6/h1-4,13-16,21-27H,(H,28,29)

> <INCHI_KEY>
DRESSPOLWVWPPB-UHFFFAOYSA-N

> <FORMULA>
C20H16O15

> <MOLECULAR_WEIGHT>
496.332

> <EXACT_MASS>
496.048919842

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
43.85170206124602

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.43

> <JCHEM_LOGP>
0.7442091193333333

> <ALOGPS_LOGS>
-2.43

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.803670479217135

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.38956690764076

> <JCHEM_PKA_STRONGEST_BASIC>
-5.548942536537049

> <JCHEM_POLAR_SURFACE_AREA>
257.80999999999995

> <JCHEM_REFRACTIVITY>
106.17559999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.85e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037204
     RDKit          3D
3,5-Di-O-galloyl-1,4-galactarolactone
 51 53  0  0  0  0  0  0  0  0999 V2000
   -2.9960   -1.4634    1.4348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7933   -1.1590    0.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8305   -1.8580   -0.4584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0444   -2.8908    0.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2291   -4.1676   -0.7020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6004   -5.2013   -0.3814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1095   -4.2133   -1.7727 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4489   -2.5494   -0.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1424   -3.6423    0.4908 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1421   -3.6018    1.8668 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4147   -4.5222    2.6777 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7493   -2.2311    2.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6171   -1.6826    3.1970 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7149   -1.4561    0.9684 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8888   -0.7482    0.7179 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9098    0.6199    0.4912 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8292    1.2374    0.5137 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1943    1.2990    0.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2418    2.6501    0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4348    3.3348   -0.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4287    4.7009   -0.4662 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6055    2.6195   -0.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8346    3.2031   -0.4958 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5812    1.2424   -0.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7613    0.5337   -0.0497 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3813    0.5986    0.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5783   -0.0904   -0.3576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5198    0.5528    0.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2920    1.5728   -0.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2338    2.2084    0.6950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0913    1.9333   -1.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8573    2.9530   -1.9461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1554    1.3043   -2.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9660    1.6824   -3.5487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3873    0.2862   -1.6946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3336   -3.0460    1.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9032   -3.6137   -1.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7114   -2.2858   -1.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2720   -2.2705    2.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4927   -0.7239    3.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1384   -0.7512    0.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3345    3.2364    0.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2108    5.2812   -0.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9110    4.1928   -0.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7664   -0.4591    0.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3296   -0.4632    0.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6879    0.2800    1.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3385    1.9058    1.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5503    3.4543   -1.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5188    2.4267   -3.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6501   -0.2190   -2.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  4  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  2  0
  2 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  2  0
 14  8  1  0
 26 18  1  0
 35 27  1  0
  4 36  1  0
  7 37  1  0
  8 38  1  0
 12 39  1  0
 13 40  1  0
 14 41  1  0
 19 42  1  0
 21 43  1  0
 23 44  1  0
 25 45  1  0
 26 46  1  0
 28 47  1  0
 30 48  1  0
 32 49  1  0
 34 50  1  0
 35 51  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       4.606 -10.013   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.821 -11.995   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.141 -10.489   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.750 -11.043   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.966 -13.026   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.430 -12.550   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.334  -7.242   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.173  -6.922   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  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.997  -9.458   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.104  -5.908   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       7.215 -10.568   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       3.645 -14.532   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      10.669  -4.620   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       8.002  -9.240   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       6.575 -13.580   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      10.669  -7.700   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -0.960  -8.649   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       0.532  -9.934   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -2.635  -5.747   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       2.317  -7.952   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -0.073  -4.764   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
CONECT    1    5    7                                                       
CONECT    2    5    8                                                       
CONECT    3    6    9                                                       
CONECT    4    6   10                                                       
CONECT    5    1    2   18                                                  
CONECT    6    3    4   19                                                  
CONECT    7    1   11   21                                                  
CONECT    8    2   11   22                                                  
CONECT    9    3   12   23                                                  
CONECT   10    4   12   24                                                  
CONECT   11    7    8   25                                                  
CONECT   12    9   10   26                                                  
CONECT   13   14   20   27                                                  
CONECT   14   13   15   33                                                  
CONECT   15   14   16   34                                                  
CONECT   16   15   17   35                                                  
CONECT   17   16   28   29                                                  
CONECT   18    5   30   33                                                  
CONECT   19    6   31   35                                                  
CONECT   20   13   32   34                                                  
CONECT   21    7                                                            
CONECT   22    8                                                            
CONECT   23    9                                                            
CONECT   24   10                                                            
CONECT   25   11                                                            
CONECT   26   12                                                            
CONECT   27   13                                                            
CONECT   28   17                                                            
CONECT   29   17                                                            
CONECT   30   18                                                            
CONECT   31   19                                                            
CONECT   32   20                                                            
CONECT   33   14   18                                                       
CONECT   34   15   20                                                       
CONECT   35   16   19                                                       
MASTER        0    0    0    0    0    0    0    0   35    0   74    0
END

COMPND    HMDB0037204
HETATM    1  O1  UNL     1      -2.996  -1.463   1.435  1.00  0.00           O  
HETATM    2  C1  UNL     1      -2.793  -1.159   0.237  1.00  0.00           C  
HETATM    3  O2  UNL     1      -1.830  -1.858  -0.458  1.00  0.00           O  
HETATM    4  C2  UNL     1      -1.044  -2.891   0.050  1.00  0.00           C  
HETATM    5  C3  UNL     1      -1.229  -4.168  -0.702  1.00  0.00           C  
HETATM    6  O3  UNL     1      -0.600  -5.201  -0.381  1.00  0.00           O  
HETATM    7  O4  UNL     1      -2.110  -4.213  -1.773  1.00  0.00           O  
HETATM    8  C4  UNL     1       0.449  -2.549  -0.041  1.00  0.00           C  
HETATM    9  O5  UNL     1       1.142  -3.642   0.491  1.00  0.00           O  
HETATM   10  C5  UNL     1       1.142  -3.602   1.867  1.00  0.00           C  
HETATM   11  O6  UNL     1       1.415  -4.522   2.678  1.00  0.00           O  
HETATM   12  C6  UNL     1       0.749  -2.231   2.264  1.00  0.00           C  
HETATM   13  O7  UNL     1       1.617  -1.683   3.197  1.00  0.00           O  
HETATM   14  C7  UNL     1       0.715  -1.456   0.968  1.00  0.00           C  
HETATM   15  O8  UNL     1       1.889  -0.748   0.718  1.00  0.00           O  
HETATM   16  C8  UNL     1       1.910   0.620   0.491  1.00  0.00           C  
HETATM   17  O9  UNL     1       0.829   1.237   0.514  1.00  0.00           O  
HETATM   18  C9  UNL     1       3.194   1.299   0.233  1.00  0.00           C  
HETATM   19  C10 UNL     1       3.242   2.650   0.006  1.00  0.00           C  
HETATM   20  C11 UNL     1       4.435   3.335  -0.243  1.00  0.00           C  
HETATM   21  O10 UNL     1       4.429   4.701  -0.466  1.00  0.00           O  
HETATM   22  C12 UNL     1       5.605   2.619  -0.260  1.00  0.00           C  
HETATM   23  O11 UNL     1       6.835   3.203  -0.496  1.00  0.00           O  
HETATM   24  C13 UNL     1       5.581   1.242  -0.031  1.00  0.00           C  
HETATM   25  O12 UNL     1       6.761   0.534  -0.050  1.00  0.00           O  
HETATM   26  C14 UNL     1       4.381   0.599   0.212  1.00  0.00           C  
HETATM   27  C15 UNL     1      -3.578  -0.090  -0.358  1.00  0.00           C  
HETATM   28  C16 UNL     1      -4.520   0.553   0.416  1.00  0.00           C  
HETATM   29  C17 UNL     1      -5.292   1.573  -0.097  1.00  0.00           C  
HETATM   30  O13 UNL     1      -6.234   2.208   0.695  1.00  0.00           O  
HETATM   31  C18 UNL     1      -5.091   1.933  -1.419  1.00  0.00           C  
HETATM   32  O14 UNL     1      -5.857   2.953  -1.946  1.00  0.00           O  
HETATM   33  C19 UNL     1      -4.155   1.304  -2.212  1.00  0.00           C  
HETATM   34  O15 UNL     1      -3.966   1.682  -3.549  1.00  0.00           O  
HETATM   35  C20 UNL     1      -3.387   0.286  -1.695  1.00  0.00           C  
HETATM   36  H1  UNL     1      -1.334  -3.046   1.110  1.00  0.00           H  
HETATM   37  H2  UNL     1      -2.903  -3.614  -1.863  1.00  0.00           H  
HETATM   38  H3  UNL     1       0.711  -2.286  -1.064  1.00  0.00           H  
HETATM   39  H4  UNL     1      -0.272  -2.271   2.684  1.00  0.00           H  
HETATM   40  H5  UNL     1       1.493  -0.724   3.268  1.00  0.00           H  
HETATM   41  H6  UNL     1      -0.138  -0.751   0.951  1.00  0.00           H  
HETATM   42  H7  UNL     1       2.334   3.236   0.013  1.00  0.00           H  
HETATM   43  H8  UNL     1       5.211   5.281  -0.651  1.00  0.00           H  
HETATM   44  H9  UNL     1       6.911   4.193  -0.667  1.00  0.00           H  
HETATM   45  H10 UNL     1       6.766  -0.459   0.112  1.00  0.00           H  
HETATM   46  H11 UNL     1       4.330  -0.463   0.392  1.00  0.00           H  
HETATM   47  H12 UNL     1      -4.688   0.280   1.456  1.00  0.00           H  
HETATM   48  H13 UNL     1      -6.339   1.906   1.652  1.00  0.00           H  
HETATM   49  H14 UNL     1      -6.550   3.454  -1.442  1.00  0.00           H  
HETATM   50  H15 UNL     1      -4.519   2.427  -3.948  1.00  0.00           H  
HETATM   51  H16 UNL     1      -2.650  -0.219  -2.296  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   27
CONECT    3    4
CONECT    4    5    8   36
CONECT    5    6    6    7
CONECT    7   37
CONECT    8    9   14   38
CONECT    9   10
CONECT   10   11   11   12
CONECT   12   13   14   39
CONECT   13   40
CONECT   14   15   41
CONECT   15   16
CONECT   16   17   17   18
CONECT   18   19   19   26
CONECT   19   20   42
CONECT   20   21   22   22
CONECT   21   43
CONECT   22   23   24
CONECT   23   44
CONECT   24   25   26   26
CONECT   25   45
CONECT   26   46
CONECT   27   28   28   35
CONECT   28   29   47
CONECT   29   30   31   31
CONECT   30   48
CONECT   31   32   33
CONECT   32   49
CONECT   33   34   35   35
CONECT   34   50
CONECT   35   51
END

HMDB0037204
     RDKit          3D
3,5-Di-O-galloyl-1,4-galactarolactone
 51 53  0  0  0  0  0  0  0  0999 V2000
   -2.9960   -1.4634    1.4348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7933   -1.1590    0.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8305   -1.8580   -0.4584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0444   -2.8908    0.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2291   -4.1676   -0.7020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6004   -5.2013   -0.3814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1095   -4.2133   -1.7727 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4489   -2.5494   -0.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1424   -3.6423    0.4908 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1421   -3.6018    1.8668 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4147   -4.5222    2.6777 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7493   -2.2311    2.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6171   -1.6826    3.1970 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7149   -1.4561    0.9684 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8888   -0.7482    0.7179 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9098    0.6199    0.4912 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8292    1.2374    0.5137 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1943    1.2990    0.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2418    2.6501    0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4348    3.3348   -0.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4287    4.7009   -0.4662 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6055    2.6195   -0.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8346    3.2031   -0.4958 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5812    1.2424   -0.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7613    0.5337   -0.0497 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3813    0.5986    0.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5783   -0.0904   -0.3576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5198    0.5528    0.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2920    1.5728   -0.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2338    2.2084    0.6950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0913    1.9333   -1.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8573    2.9530   -1.9461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1554    1.3043   -2.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9660    1.6824   -3.5487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3873    0.2862   -1.6946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3336   -3.0460    1.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9032   -3.6137   -1.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7114   -2.2858   -1.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2720   -2.2705    2.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4927   -0.7239    3.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1384   -0.7512    0.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3345    3.2364    0.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2108    5.2812   -0.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9110    4.1928   -0.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7664   -0.4591    0.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3296   -0.4632    0.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6879    0.2800    1.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3385    1.9058    1.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5503    3.4543   -1.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5188    2.4267   -3.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6501   -0.2190   -2.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  4  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  2  0
  2 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  2  0
 14  8  1  0
 26 18  1  0
 35 27  1  0
  4 36  1  0
  7 37  1  0
  8 38  1  0
 12 39  1  0
 13 40  1  0
 14 41  1  0
 19 42  1  0
 21 43  1  0
 23 44  1  0
 25 45  1  0
 26 46  1  0
 28 47  1  0
 30 48  1  0
 32 49  1  0
 34 50  1  0
 35 51  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

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

Chemical Formula

C₂₀H₁₆O₁₅

Average Molecular Weight

496.332

Monoisotopic Molecular Weight

496.048919842

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

OC1C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC1=O)C(OC(=O)C1=CC(O)=C(O)C(O)=C1)C(O)=O

InChI Identifier

InChI=1S/C20H16O15/c21-7-1-5(2-8(22)11(7)25)18(30)33-14-13(27)20(32)34-15(14)16(17(28)29)35-19(31)6-3-9(23)12(26)10(24)4-6/h1-4,13-16,21-27H,(H,28,29)

InChI Key

DRESSPOLWVWPPB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tetracarboxylic acids and derivatives

Direct Parent

Tetracarboxylic acids and derivatives

Alternative Parents

Substituents

Tetracarboxylic acid or derivatives
Galloyl ester
Gallic acid or derivatives
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
Benzoate ester
Benzoic acid or derivatives
Pyrogallol derivative
Benzenetriol
Benzoyl
Phenol
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
Gamma butyrolactone
Tetrahydrofuran
Carboxylic acid ester
Secondary alcohol
Lactone
Carboxylic acid
Organoheterocyclic compound
Oxacycle
Polyol
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
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: HMDB0037204)
Cytoplasm (HMDB: HMDB0037204)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037204)

Source

Exogenous

Food

Food (HMDB: HMDB0037204)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0037204)

Not Available

Nutrient (HMDB: HMDB0037204)

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	1.85 g/L	ALOGPS
logP	2.43	ALOGPS
logP	0.74	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	2.39	ChemAxon
pKa (Strongest Basic)	-5.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	257.81 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	106.18 m³·mol⁻¹	ChemAxon
Polarizability	43.85 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	214.128	31661259
DarkChem	[M-H]-	207.454	31661259
DeepCCS	[M+H]+	200.689	30932474
DeepCCS	[M-H]-	198.294	30932474
DeepCCS	[M-2H]-	231.177	30932474
DeepCCS	[M+Na]+	206.602	30932474
AllCCS	[M+H]+	204.6	32859911
AllCCS	[M+H-H2O]+	202.7	32859911
AllCCS	[M+NH4]+	206.4	32859911
AllCCS	[M+Na]+	206.9	32859911
AllCCS	[M-H]-	200.0	32859911
AllCCS	[M+Na-2H]-	200.4	32859911
AllCCS	[M+HCOO]-	200.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3,5-Di-O-galloyl-1,4-galactarolactone	OC1C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC1=O)C(OC(=O)C1=CC(O)=C(O)C(O)=C1)C(O)=O	6533.2	Standard polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone	OC1C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC1=O)C(OC(=O)C1=CC(O)=C(O)C(O)=C1)C(O)=O	3997.5	Standard non polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone	OC1C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC1=O)C(OC(=O)C1=CC(O)=C(O)C(O)=C1)C(O)=O	4484.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3,5-Di-O-galloyl-1,4-galactarolactone,1TMS,isomer #1	C[Si](C)(C)OC1C(=O)OC(C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(=O)O)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	4578.3	Semi standard non polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone,1TMS,isomer #2	C[Si](C)(C)OC1=CC(C(=O)OC2C(O)C(=O)OC2C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(=O)O)=CC(O)=C1O	4473.6	Semi standard non polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone,1TMS,isomer #3	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2C(O)C(=O)OC2C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(=O)O)C=C1O	4393.0	Semi standard non polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone,1TMS,isomer #4	C[Si](C)(C)OC1=CC(C(=O)OC(C(=O)O)C2OC(=O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O	4473.6	Semi standard non polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone,1TMS,isomer #5	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC(C(=O)O)C2OC(=O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1O	4392.0	Semi standard non polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone,1TMS,isomer #6	C[Si](C)(C)OC(=O)C(OC(=O)C1=CC(O)=C(O)C(O)=C1)C1OC(=O)C(O)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	4506.1	Semi standard non polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone,2TMS,isomer #1	C[Si](C)(C)OC1=CC(C(=O)OC(C(=O)O)C2OC(=O)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O	4403.8	Semi standard non polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone,2TMS,isomer #10	C[Si](C)(C)OC1=CC(C(=O)OC2C(O)C(=O)OC2C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(=O)O)=CC(O)=C1O[Si](C)(C)C	4298.1	Semi standard non polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone,2TMS,isomer #11	C[Si](C)(C)OC1=CC(C(=O)OC(C(=O)O)C2OC(=O)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=CC(O)=C1O	4237.0	Semi standard non polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone,2TMS,isomer #12	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC(C(=O)O)C2OC(=O)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C=C1O	4217.5	Semi standard non polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone,2TMS,isomer #13	C[Si](C)(C)OC(=O)C(OC(=O)C1=CC(O)=C(O)C(O)=C1)C1OC(=O)C(O)C1OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1	4288.8	Semi standard non polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone,2TMS,isomer #14	C[Si](C)(C)OC(=O)C(OC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C)=C1)C1OC(=O)C(O)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	4340.0	Semi standard non polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone,2TMS,isomer #15	C[Si](C)(C)OC1=CC(C(=O)OC(C(=O)O)C2OC(=O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O[Si](C)(C)C)=C1O	4359.1	Semi standard non polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone,2TMS,isomer #16	C[Si](C)(C)OC1=CC(C(=O)OC(C(=O)O)C2OC(=O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O[Si](C)(C)C	4296.9	Semi standard non polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone,2TMS,isomer #17	C[Si](C)(C)OC(=O)C(OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)C1OC(=O)C(O)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	4288.2	Semi standard non polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone,2TMS,isomer #2	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC(C(=O)O)C2OC(=O)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1O	4353.3	Semi standard non polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone,2TMS,isomer #3	C[Si](C)(C)OC(=O)C(OC(=O)C1=CC(O)=C(O)C(O)=C1)C1OC(=O)C(O[Si](C)(C)C)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	4424.9	Semi standard non polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone,2TMS,isomer #4	C[Si](C)(C)OC1=CC(C(=O)OC2C(O[Si](C)(C)C)C(=O)OC2C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(=O)O)=CC(O)=C1O	4404.5	Semi standard non polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone,2TMS,isomer #5	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2C(O[Si](C)(C)C)C(=O)OC2C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(=O)O)C=C1O	4353.9	Semi standard non polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone,2TMS,isomer #6	C[Si](C)(C)OC1=CC(C(=O)OC(C(=O)O)C2OC(=O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)=CC(O)=C1O	4304.1	Semi standard non polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone,2TMS,isomer #7	C[Si](C)(C)OC1=CC(C(=O)OC2C(O)C(=O)OC2C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(=O)O)=CC(O)=C1O	4237.9	Semi standard non polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone,2TMS,isomer #8	C[Si](C)(C)OC(=O)C(OC(=O)C1=CC(O)=C(O)C(O)=C1)C1OC(=O)C(O)C1OC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C)=C1	4340.9	Semi standard non polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone,2TMS,isomer #9	C[Si](C)(C)OC1=CC(C(=O)OC2C(O)C(=O)OC2C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(=O)O)=CC(O[Si](C)(C)C)=C1O	4359.9	Semi standard non polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone,3TMS,isomer #1	C[Si](C)(C)OC(=O)C(OC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C)=C1)C1OC(=O)C(O[Si](C)(C)C)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	4278.1	Semi standard non polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone,3TMS,isomer #10	C[Si](C)(C)OC(=O)C(OC(=O)C1=CC(O)=C(O)C(O)=C1)C1OC(=O)C(O[Si](C)(C)C)C1OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1	4228.1	Semi standard non polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone,3TMS,isomer #11	C[Si](C)(C)OC1=CC(C(=O)OC2C(O[Si](C)(C)C)C(=O)OC2C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(=O)O)=CC(O[Si](C)(C)C)=C1O	4305.1	Semi standard non polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone,3TMS,isomer #12	C[Si](C)(C)OC1=CC(C(=O)OC2C(O[Si](C)(C)C)C(=O)OC2C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(=O)O)=CC(O)=C1O[Si](C)(C)C	4258.7	Semi standard non polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone,3TMS,isomer #13	C[Si](C)(C)OC(=O)C(OC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C)=C1)C1OC(=O)C(O)C1OC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C)=C1	4176.8	Semi standard non polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone,3TMS,isomer #14	C[Si](C)(C)OC1=CC(C(=O)OC(C(=O)O)C2OC(=O)C(O)C2OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)=CC(O)=C1O	4168.8	Semi standard non polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone,3TMS,isomer #15	C[Si](C)(C)OC1=CC(C(=O)OC(C(=O)O)C2OC(=O)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC(O)=C1O	4125.4	Semi standard non polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone,3TMS,isomer #16	C[Si](C)(C)OC1=CC(C(=O)OC2C(O)C(=O)OC2C(OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C(=O)O)=CC(O)=C1O	4168.7	Semi standard non polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone,3TMS,isomer #17	C[Si](C)(C)OC1=CC(C(=O)OC2C(O)C(=O)OC2C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(=O)O)=CC(O)=C1O	4124.5	Semi standard non polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone,3TMS,isomer #18	C[Si](C)(C)OC(=O)C(OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)C1OC(=O)C(O)C1OC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C)=C1	4102.8	Semi standard non polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone,3TMS,isomer #19	C[Si](C)(C)OC1=CC(C(=O)OC2C(O)C(=O)OC2C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(=O)O)=CC(O[Si](C)(C)C)=C1O	4120.4	Semi standard non polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone,3TMS,isomer #2	C[Si](C)(C)OC1=CC(C(=O)OC(C(=O)O)C2OC(=O)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)=CC(O)=C1O	4237.5	Semi standard non polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone,3TMS,isomer #20	C[Si](C)(C)OC1=CC(C(=O)OC2C(O)C(=O)OC2C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(=O)O)=CC(O)=C1O[Si](C)(C)C	4089.3	Semi standard non polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone,3TMS,isomer #21	C[Si](C)(C)OC(=O)C(OC(=O)C1=CC(O)=C(O)C(O)=C1)C1OC(=O)C(O)C1OC(=O)C1=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C1	4230.9	Semi standard non polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone,3TMS,isomer #22	C[Si](C)(C)OC(=O)C(OC(=O)C1=CC(O)=C(O)C(O)=C1)C1OC(=O)C(O)C1OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	4184.6	Semi standard non polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone,3TMS,isomer #23	C[Si](C)(C)OC1=CC(C(=O)OC2C(O)C(=O)OC2C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(=O)O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4222.5	Semi standard non polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone,3TMS,isomer #24	C[Si](C)(C)OC(=O)C(OC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C)=C1)C1OC(=O)C(O)C1OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1	4103.3	Semi standard non polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone,3TMS,isomer #25	C[Si](C)(C)OC1=CC(C(=O)OC(C(=O)O)C2OC(=O)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=CC(O[Si](C)(C)C)=C1O	4120.8	Semi standard non polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone,3TMS,isomer #26	C[Si](C)(C)OC1=CC(C(=O)OC(C(=O)O)C2OC(=O)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=CC(O)=C1O[Si](C)(C)C	4089.3	Semi standard non polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone,3TMS,isomer #27	C[Si](C)(C)OC(=O)C(OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)C1OC(=O)C(O)C1OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1	4167.5	Semi standard non polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone,3TMS,isomer #28	C[Si](C)(C)OC(=O)C(OC(=O)C1=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C1)C1OC(=O)C(O)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	4230.3	Semi standard non polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone,3TMS,isomer #29	C[Si](C)(C)OC(=O)C(OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C1OC(=O)C(O)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	4183.6	Semi standard non polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone,3TMS,isomer #3	C[Si](C)(C)OC1=CC(C(=O)OC(C(=O)O)C2OC(=O)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=CC(O)=C1O	4174.5	Semi standard non polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone,3TMS,isomer #30	C[Si](C)(C)OC1=CC(C(=O)OC(C(=O)O)C2OC(=O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4220.9	Semi standard non polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone,3TMS,isomer #4	C[Si](C)(C)OC1=CC(C(=O)OC(C(=O)O)C2OC(=O)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O[Si](C)(C)C)=C1O	4304.1	Semi standard non polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone,3TMS,isomer #5	C[Si](C)(C)OC1=CC(C(=O)OC(C(=O)O)C2OC(=O)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O[Si](C)(C)C	4256.4	Semi standard non polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone,3TMS,isomer #6	C[Si](C)(C)OC(=O)C(OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)C1OC(=O)C(O[Si](C)(C)C)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	4227.4	Semi standard non polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone,3TMS,isomer #7	C[Si](C)(C)OC1=CC(C(=O)OC2C(O[Si](C)(C)C)C(=O)OC2C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(=O)O)=CC(O)=C1O	4175.7	Semi standard non polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone,3TMS,isomer #8	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC(C(=O)O)C2OC(=O)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C=C1O	4154.5	Semi standard non polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone,3TMS,isomer #9	C[Si](C)(C)OC(=O)C(OC(=O)C1=CC(O)=C(O)C(O)=C1)C1OC(=O)C(O[Si](C)(C)C)C1OC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C)=C1	4278.0	Semi standard non polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone,4TMS,isomer #1	C[Si](C)(C)OC(=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)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	4173.2	Semi standard non polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone,4TMS,isomer #10	C[Si](C)(C)OC1=CC(C(=O)OC(C(=O)O)C2OC(=O)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=CC(O)=C1O[Si](C)(C)C	4070.4	Semi standard non polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone,4TMS,isomer #11	C[Si](C)(C)OC1=CC(C(=O)OC(C(=O)O)C2OC(=O)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4186.8	Semi standard non polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone,4TMS,isomer #12	C[Si](C)(C)OC(=O)C(OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)C1OC(=O)C(O[Si](C)(C)C)C1OC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C)=C1	4037.3	Semi standard non polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone,4TMS,isomer #13	C[Si](C)(C)OC(=O)C(OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)C1OC(=O)C(O[Si](C)(C)C)C1OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1	4106.1	Semi standard non polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone,4TMS,isomer #14	C[Si](C)(C)OC1=CC(C(=O)OC2C(O[Si](C)(C)C)C(=O)OC2C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(=O)O)=CC(O[Si](C)(C)C)=C1O	4097.1	Semi standard non polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone,4TMS,isomer #15	C[Si](C)(C)OC1=CC(C(=O)OC2C(O[Si](C)(C)C)C(=O)OC2C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(=O)O)=CC(O)=C1O[Si](C)(C)C	4070.7	Semi standard non polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone,4TMS,isomer #16	C[Si](C)(C)OC(=O)C(OC(=O)C1=CC(O)=C(O)C(O)=C1)C1OC(=O)C(O[Si](C)(C)C)C1OC(=O)C1=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C1	4174.4	Semi standard non polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone,4TMS,isomer #17	C[Si](C)(C)OC(=O)C(OC(=O)C1=CC(O)=C(O)C(O)=C1)C1OC(=O)C(O[Si](C)(C)C)C1OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	4143.0	Semi standard non polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone,4TMS,isomer #18	C[Si](C)(C)OC1=CC(C(=O)OC2C(O[Si](C)(C)C)C(=O)OC2C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(=O)O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4188.1	Semi standard non polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone,4TMS,isomer #19	C[Si](C)(C)OC(=O)C(OC(=O)C1=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C1)C1OC(=O)C(O)C1OC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C)=C1	4041.9	Semi standard non polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone,4TMS,isomer #2	C[Si](C)(C)OC(=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)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	4141.9	Semi standard non polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone,4TMS,isomer #20	C[Si](C)(C)OC(=O)C(OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C1OC(=O)C(O)C1OC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C)=C1	4010.1	Semi standard non polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone,4TMS,isomer #21	C[Si](C)(C)OC(=O)C(OC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C)=C1)C1OC(=O)C(O)C1OC(=O)C1=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C1	4042.4	Semi standard non polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone,4TMS,isomer #22	C[Si](C)(C)OC(=O)C(OC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C)=C1)C1OC(=O)C(O)C1OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	4010.5	Semi standard non polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone,4TMS,isomer #23	C[Si](C)(C)OC1=CC(C(=O)OC(C(=O)O)C2OC(=O)C(O)C2OC(=O)C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC(O)=C1O	4071.2	Semi standard non polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone,4TMS,isomer #24	C[Si](C)(C)OC1=CC(C(=O)OC(C(=O)O)C2OC(=O)C(O)C2OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)=CC(O[Si](C)(C)C)=C1O	4084.5	Semi standard non polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone,4TMS,isomer #25	C[Si](C)(C)OC1=CC(C(=O)OC2C(O)C(=O)OC2C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(=O)O)=CC(O[Si](C)(C)C)=C1O	4057.6	Semi standard non polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone,4TMS,isomer #26	C[Si](C)(C)OC1=CC(C(=O)OC(C(=O)O)C2OC(=O)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC(O[Si](C)(C)C)=C1O	4057.8	Semi standard non polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone,4TMS,isomer #27	C[Si](C)(C)OC1=CC(C(=O)OC(C(=O)O)C2OC(=O)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC(O)=C1O[Si](C)(C)C	4027.0	Semi standard non polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone,4TMS,isomer #28	C[Si](C)(C)OC1=CC(C(=O)OC2C(O)C(=O)OC2C(OC(=O)C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(=O)O)=CC(O)=C1O	4070.6	Semi standard non polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone,4TMS,isomer #29	C[Si](C)(C)OC(=O)C(OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)C1OC(=O)C(O)C1OC(=O)C1=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C1	4106.1	Semi standard non polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone,4TMS,isomer #3	C[Si](C)(C)OC(=O)C(OC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C)=C1)C1OC(=O)C(O[Si](C)(C)C)C1OC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C)=C1	4097.1	Semi standard non polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone,4TMS,isomer #30	C[Si](C)(C)OC(=O)C(OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)C1OC(=O)C(O)C1OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	4079.9	Semi standard non polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone,4TMS,isomer #31	C[Si](C)(C)OC1=CC(C(=O)OC2C(O)C(=O)OC2C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(=O)O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4050.9	Semi standard non polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone,4TMS,isomer #32	C[Si](C)(C)OC(=O)C(OC(=O)C1=CC(O)=C(O)C(O)=C1)C1OC(=O)C(O)C1OC(=O)C1=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	4135.6	Semi standard non polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone,4TMS,isomer #33	C[Si](C)(C)OC(=O)C(OC(=O)C1=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C1)C1OC(=O)C(O)C1OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1	4107.3	Semi standard non polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone,4TMS,isomer #34	C[Si](C)(C)OC(=O)C(OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C1OC(=O)C(O)C1OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1	4080.9	Semi standard non polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone,4TMS,isomer #35	C[Si](C)(C)OC1=CC(C(=O)OC(C(=O)O)C2OC(=O)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4050.2	Semi standard non polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone,4TMS,isomer #36	C[Si](C)(C)OC(=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)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	4134.6	Semi standard non polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone,4TMS,isomer #4	C[Si](C)(C)OC(=O)C(OC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C)=C1)C1OC(=O)C(O[Si](C)(C)C)C1OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1	4037.6	Semi standard non polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone,4TMS,isomer #5	C[Si](C)(C)OC1=CC(C(=O)OC(C(=O)O)C2OC(=O)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)=CC(O)=C1O	4113.4	Semi standard non polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone,4TMS,isomer #6	C[Si](C)(C)OC1=CC(C(=O)OC(C(=O)O)C2OC(=O)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC(O)=C1O	4086.8	Semi standard non polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone,4TMS,isomer #7	C[Si](C)(C)OC1=CC(C(=O)OC2C(O[Si](C)(C)C)C(=O)OC2C(OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C(=O)O)=CC(O)=C1O	4113.1	Semi standard non polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone,4TMS,isomer #8	C[Si](C)(C)OC1=CC(C(=O)OC2C(O[Si](C)(C)C)C(=O)OC2C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(=O)O)=CC(O)=C1O	4086.5	Semi standard non polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone,4TMS,isomer #9	C[Si](C)(C)OC1=CC(C(=O)OC(C(=O)O)C2OC(=O)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=CC(O[Si](C)(C)C)=C1O	4096.8	Semi standard non polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone,5TMS,isomer #1	C[Si](C)(C)OC(=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)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	4097.4	Semi standard non polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone,5TMS,isomer #10	C[Si](C)(C)OC1=CC(C(=O)OC2C(O[Si](C)(C)C)C(=O)OC2C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(=O)O)=CC(O[Si](C)(C)C)=C1O	4065.9	Semi standard non polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone,5TMS,isomer #11	C[Si](C)(C)OC1=CC(C(=O)OC(C(=O)O)C2OC(=O)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC(O[Si](C)(C)C)=C1O	4066.4	Semi standard non polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone,5TMS,isomer #12	C[Si](C)(C)OC1=CC(C(=O)OC(C(=O)O)C2OC(=O)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC(O)=C1O[Si](C)(C)C	4043.6	Semi standard non polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone,5TMS,isomer #13	C[Si](C)(C)OC1=CC(C(=O)OC2C(O[Si](C)(C)C)C(=O)OC2C(OC(=O)C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(=O)O)=CC(O)=C1O	4065.5	Semi standard non polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone,5TMS,isomer #14	C[Si](C)(C)OC1=CC(C(=O)OC(C(=O)O)C2OC(=O)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4061.0	Semi standard non polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone,5TMS,isomer #15	C[Si](C)(C)OC(=O)C(OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)C1OC(=O)C(O[Si](C)(C)C)C1OC(=O)C1=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C1	4077.4	Semi standard non polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone,5TMS,isomer #16	C[Si](C)(C)OC(=O)C(OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)C1OC(=O)C(O[Si](C)(C)C)C1OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	4065.8	Semi standard non polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone,5TMS,isomer #17	C[Si](C)(C)OC1=CC(C(=O)OC2C(O[Si](C)(C)C)C(=O)OC2C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(=O)O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4061.4	Semi standard non polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone,5TMS,isomer #18	C[Si](C)(C)OC(=O)C(OC(=O)C1=CC(O)=C(O)C(O)=C1)C1OC(=O)C(O[Si](C)(C)C)C1OC(=O)C1=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	4098.4	Semi standard non polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone,5TMS,isomer #19	C[Si](C)(C)OC(=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)C1OC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C)=C1	3991.3	Semi standard non polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone,5TMS,isomer #2	C[Si](C)(C)OC(=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)C1OC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C)=C1	4014.5	Semi standard non polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone,5TMS,isomer #20	C[Si](C)(C)OC(=O)C(OC(=O)C1=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C1)C1OC(=O)C(O)C1OC(=O)C1=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C1	4084.6	Semi standard non polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone,5TMS,isomer #21	C[Si](C)(C)OC(=O)C(OC(=O)C1=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C1)C1OC(=O)C(O)C1OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	4063.7	Semi standard non polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone,5TMS,isomer #22	C[Si](C)(C)OC(=O)C(OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C1OC(=O)C(O)C1OC(=O)C1=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C1	4062.8	Semi standard non polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone,5TMS,isomer #23	C[Si](C)(C)OC(=O)C(OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C1OC(=O)C(O)C1OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	4031.7	Semi standard non polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone,5TMS,isomer #24	C[Si](C)(C)OC(=O)C(OC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C)=C1)C1OC(=O)C(O)C1OC(=O)C1=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	3991.0	Semi standard non polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone,5TMS,isomer #25	C[Si](C)(C)OC1=CC(C(=O)OC(C(=O)O)C2OC(=O)C(O)C2OC(=O)C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC(O[Si](C)(C)C)=C1O	4046.5	Semi standard non polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone,5TMS,isomer #26	C[Si](C)(C)OC1=CC(C(=O)OC(C(=O)O)C2OC(=O)C(O)C2OC(=O)C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC(O)=C1O[Si](C)(C)C	4015.2	Semi standard non polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone,5TMS,isomer #27	C[Si](C)(C)OC1=CC(C(=O)OC2C(O)C(=O)OC2C(OC(=O)C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(=O)O)=CC(O[Si](C)(C)C)=C1O	4046.0	Semi standard non polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone,5TMS,isomer #28	C[Si](C)(C)OC1=CC(C(=O)OC2C(O)C(=O)OC2C(OC(=O)C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(=O)O)=CC(O)=C1O[Si](C)(C)C	4015.1	Semi standard non polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone,5TMS,isomer #29	C[Si](C)(C)OC(=O)C(OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)C1OC(=O)C(O)C1OC(=O)C1=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	4046.1	Semi standard non polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone,5TMS,isomer #3	C[Si](C)(C)OC(=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)C1OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1	4078.1	Semi standard non polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone,5TMS,isomer #30	C[Si](C)(C)OC(=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)C1OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1	4047.1	Semi standard non polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone,5TMS,isomer #4	C[Si](C)(C)OC(=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)C1OC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C)=C1	4000.5	Semi standard non polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone,5TMS,isomer #5	C[Si](C)(C)OC(=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)C1OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1	4065.9	Semi standard non polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone,5TMS,isomer #6	C[Si](C)(C)OC(=O)C(OC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C)=C1)C1OC(=O)C(O[Si](C)(C)C)C1OC(=O)C1=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C1	4014.4	Semi standard non polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone,5TMS,isomer #7	C[Si](C)(C)OC(=O)C(OC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C)=C1)C1OC(=O)C(O[Si](C)(C)C)C1OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	4000.8	Semi standard non polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone,5TMS,isomer #8	C[Si](C)(C)OC1=CC(C(=O)OC(C(=O)O)C2OC(=O)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC(O)=C1O	4066.0	Semi standard non polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone,5TMS,isomer #9	C[Si](C)(C)OC1=CC(C(=O)OC(C(=O)O)C2OC(=O)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)=CC(O[Si](C)(C)C)=C1O	4079.9	Semi standard non polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(=O)OC(C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(=O)O)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	4836.6	Semi standard non polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(O)C(=O)OC2C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(=O)O)=CC(O)=C1O	4724.3	Semi standard non polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2C(O)C(=O)OC2C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(=O)O)C=C1O	4670.6	Semi standard non polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC(C(=O)O)C2OC(=O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O	4722.9	Semi standard non polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC(C(=O)O)C2OC(=O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1O	4671.0	Semi standard non polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C(OC(=O)C1=CC(O)=C(O)C(O)=C1)C1OC(=O)C(O)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	4756.1	Semi standard non polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC(C(=O)O)C2OC(=O)C(O[Si](C)(C)C(C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O	4852.0	Semi standard non polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(O)C(=O)OC2C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(=O)O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	4719.0	Semi standard non polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC(C(=O)O)C2OC(=O)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)=CC(O)=C1O	4691.5	Semi standard non polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC(C(=O)O)C2OC(=O)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C=C1O	4755.7	Semi standard non polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)C(OC(=O)C1=CC(O)=C(O)C(O)=C1)C1OC(=O)C(O)C1OC(=O)C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C1	4768.1	Semi standard non polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)C(OC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)C1OC(=O)C(O)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	4802.0	Semi standard non polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC(C(=O)O)C2OC(=O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O[Si](C)(C)C(C)(C)C)=C1O	4770.1	Semi standard non polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC(C(=O)O)C2OC(=O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O[Si](C)(C)C(C)(C)C	4718.7	Semi standard non polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone,2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC(=O)C(OC(=O)C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)C1OC(=O)C(O)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	4767.5	Semi standard non polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC(C(=O)O)C2OC(=O)C(O[Si](C)(C)C(C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1O	4810.1	Semi standard non polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(OC(=O)C1=CC(O)=C(O)C(O)=C1)C1OC(=O)C(O[Si](C)(C)C(C)(C)C)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	4900.2	Semi standard non polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(O[Si](C)(C)C(C)(C)C)C(=O)OC2C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(=O)O)=CC(O)=C1O	4852.5	Semi standard non polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2C(O[Si](C)(C)C(C)(C)C)C(=O)OC2C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(=O)O)C=C1O	4810.4	Semi standard non polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC(C(=O)O)C2OC(=O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)=CC(O)=C1O	4717.8	Semi standard non polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(O)C(=O)OC2C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(=O)O)=CC(O)=C1O	4691.9	Semi standard non polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C(OC(=O)C1=CC(O)=C(O)C(O)=C1)C1OC(=O)C(O)C1OC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C1	4801.9	Semi standard non polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(O)C(=O)OC2C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(=O)O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	4771.2	Semi standard non polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=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)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	4921.8	Semi standard non polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C(OC(=O)C1=CC(O)=C(O)C(O)=C1)C1OC(=O)C(O[Si](C)(C)C(C)(C)C)C1OC(=O)C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C1	4866.7	Semi standard non polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(O[Si](C)(C)C(C)(C)C)C(=O)OC2C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(=O)O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	4897.5	Semi standard non polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(O[Si](C)(C)C(C)(C)C)C(=O)OC2C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(=O)O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	4846.0	Semi standard non polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)C(OC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)C1OC(=O)C(O)C1OC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C1	4787.9	Semi standard non polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC(C(=O)O)C2OC(=O)C(O)C2OC(=O)C2=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)=CC(O)=C1O	4791.6	Semi standard non polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC(C(=O)O)C2OC(=O)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)=CC(O)=C1O	4745.3	Semi standard non polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(O)C(=O)OC2C(OC(=O)C2=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(=O)O)=CC(O)=C1O	4791.3	Semi standard non polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(O)C(=O)OC2C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C(=O)O)=CC(O)=C1O	4744.9	Semi standard non polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC(=O)C(OC(=O)C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)C1OC(=O)C(O)C1OC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C1	4800.9	Semi standard non polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(O)C(=O)OC2C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(=O)O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	4887.8	Semi standard non polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC(C(=O)O)C2OC(=O)C(O[Si](C)(C)C(C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)=CC(O)=C1O	4836.5	Semi standard non polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(O)C(=O)OC2C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(=O)O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	4832.2	Semi standard non polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone,3TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC(=O)C(OC(=O)C1=CC(O)=C(O)C(O)=C1)C1OC(=O)C(O)C1OC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C1	4854.5	Semi standard non polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone,3TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC(=O)C(OC(=O)C1=CC(O)=C(O)C(O)=C1)C1OC(=O)C(O)C1OC(=O)C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1	4808.9	Semi standard non polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone,3TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(O)C(=O)OC2C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(=O)O)=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	4805.6	Semi standard non polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone,3TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC(=O)C(OC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)C1OC(=O)C(O)C1OC(=O)C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C1	4801.4	Semi standard non polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone,3TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC(C(=O)O)C2OC(=O)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)=CC(O[Si](C)(C)C(C)(C)C)=C1O	4887.5	Semi standard non polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone,3TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC(C(=O)O)C2OC(=O)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)=CC(O)=C1O[Si](C)(C)C(C)(C)C	4832.5	Semi standard non polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone,3TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OC(=O)C(OC(=O)C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)C1OC(=O)C(O)C1OC(=O)C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C1	4919.6	Semi standard non polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone,3TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OC(=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)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	4853.8	Semi standard non polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone,3TBDMS,isomer #29	CC(C)(C)[Si](C)(C)OC(=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)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	4808.0	Semi standard non polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC(C(=O)O)C2OC(=O)C(O[Si](C)(C)C(C)(C)C)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)=CC(O)=C1O	4819.7	Semi standard non polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone,3TBDMS,isomer #30	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC(C(=O)O)C2OC(=O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	4804.7	Semi standard non polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC(C(=O)O)C2OC(=O)C(O[Si](C)(C)C(C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O[Si](C)(C)C(C)(C)C)=C1O	4897.3	Semi standard non polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC(C(=O)O)C2OC(=O)C(O[Si](C)(C)C(C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O[Si](C)(C)C(C)(C)C	4845.1	Semi standard non polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=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)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	4866.5	Semi standard non polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(O[Si](C)(C)C(C)(C)C)C(=O)OC2C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(=O)O)=CC(O)=C1O	4819.9	Semi standard non polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC(C(=O)O)C2OC(=O)C(O[Si](C)(C)C(C)(C)C)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C=C1O	4911.3	Semi standard non polar	33892256
3,5-Di-O-galloyl-1,4-galactarolactone,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C(OC(=O)C1=CC(O)=C(O)C(O)=C1)C1OC(=O)C(O[Si](C)(C)C(C)(C)C)C1OC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C1	4921.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3,5-Di-O-galloyl-1,4-galactarolactone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-1921200000-4ea9a2e5984ffb777a30	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,5-Di-O-galloyl-1,4-galactarolactone GC-MS (2 TMS) - 70eV, Positive	splash10-0udl-5932021000-d5a75c69ee2a149188cd	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,5-Di-O-galloyl-1,4-galactarolactone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,5-Di-O-galloyl-1,4-galactarolactone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5-Di-O-galloyl-1,4-galactarolactone 10V, Positive-QTOF	splash10-004j-0315900000-476ca7bd283bed1ccfcb	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5-Di-O-galloyl-1,4-galactarolactone 20V, Positive-QTOF	splash10-0ufr-0935600000-696cef52c21f4728f903	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5-Di-O-galloyl-1,4-galactarolactone 40V, Positive-QTOF	splash10-0udi-2900100000-1b7b95119e6a58f43988	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5-Di-O-galloyl-1,4-galactarolactone 10V, Negative-QTOF	splash10-004j-0364900000-cae250d13667977531c1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5-Di-O-galloyl-1,4-galactarolactone 20V, Negative-QTOF	splash10-016r-1953300000-c4b8863987cf680f5ece	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5-Di-O-galloyl-1,4-galactarolactone 40V, Negative-QTOF	splash10-014i-0910000000-6a8c6b073131883269fe	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5-Di-O-galloyl-1,4-galactarolactone 10V, Positive-QTOF	splash10-004j-0304900000-ff7516932e4ca19419e7	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5-Di-O-galloyl-1,4-galactarolactone 20V, Positive-QTOF	splash10-0udi-0931600000-073be0ba136a1b61210b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5-Di-O-galloyl-1,4-galactarolactone 40V, Positive-QTOF	splash10-0udi-0900100000-57ce9bbb5cac52d24403	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5-Di-O-galloyl-1,4-galactarolactone 10V, Negative-QTOF	splash10-00kb-0141900000-9ed3aaa26c76d3c26bf3	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5-Di-O-galloyl-1,4-galactarolactone 20V, Negative-QTOF	splash10-016s-4853900000-72196e24b2b596cdeee6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5-Di-O-galloyl-1,4-galactarolactone 40V, Negative-QTOF	splash10-016r-1900100000-94b91bda06dc7d27ef1c	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB016209

KNApSAcK ID

Not Available

Chemspider ID

35014387

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85201166

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for 3,5-Di-O-galloyl-1,4-galactarolactone (HMDB0037204)

MOL for HMDB0037204 (3,5-Di-O-galloyl-1,4-galactarolactone)

3D MOL for HMDB0037204 (3,5-Di-O-galloyl-1,4-galactarolactone)

3D SDF for HMDB0037204 (3,5-Di-O-galloyl-1,4-galactarolactone)

3D-SDF for HMDB0037204 (3,5-Di-O-galloyl-1,4-galactarolactone)

PDB for HMDB0037204 (3,5-Di-O-galloyl-1,4-galactarolactone)

3D PDB for HMDB0037204 (3,5-Di-O-galloyl-1,4-galactarolactone)

SMILES for HMDB0037204 (3,5-Di-O-galloyl-1,4-galactarolactone)

INCHI for HMDB0037204 (3,5-Di-O-galloyl-1,4-galactarolactone)

Structure for HMDB0037204 (3,5-Di-O-galloyl-1,4-galactarolactone)

3D Structure for HMDB0037204 (3,5-Di-O-galloyl-1,4-galactarolactone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra