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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 03:04:42 UTC

Update Date

2022-03-07 02:57:00 UTC

HMDB ID

HMDB0041397

Secondary Accession Numbers

HMDB41397

Metabolite Identification

Common Name

3-Methylellagic acid 2-(4-galactosylglucoside)

Description

3-Methylellagic acid 2-(4-galactosylglucoside) is found in fruits. 3-Methylellagic acid 2-(4-galactosylglucoside) is a constituent of the stem bark of Diospyros discolor (mabolo) Ellagic acid is a Polyphenol compound found in numerous fruits and vegetables, including, raspberries; Ellagic acid is a polyphenol antioxidant found in numerous fruits and vegetables including raspberries, strawberries, cranberries, walnuts, pecans, pomegranates and other plant foods. The antiproliferative and antioxidant properties of ellagic acid have spurred preliminary research into the potential health benefits of ellagic acid consumption. and other plant foods. It is often regarded as an antioxidant. Ellagic Acid Clinical Tests on cultured human cells also show that Ellagic acid prevents the destruction of the p53 gene by cancer cells. Additional studies suggest that one of the mechanisms by which Ellagic acid inhibits mutagenesis and carcinogenesis is by forming adducts with DNA, thus masking binding sites to be occupied by the mutagen or carcinogen. cranberries; pecans; pomegranates; strawberries; walnuts.

Structure

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

  Mrv0541 05061312392D          

 46 51  0  0  0  0            999 V2000
    4.1250    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 45 24  1  0  0  0  0
 45 25  1  0  0  0  0
 46 21  1  0  0  0  0
 46 28  1  0  0  0  0
M  END

HMDB0041397
     RDKit          3D
3-Methylellagic acid 2-(4-galactosylglucoside)
 76 81  0  0  0  0  0  0  0  0999 V2000
    7.8032    3.4543    2.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
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 39 76  1  0
M  END

  Mrv0541 05061312392D          

 46 51  0  0  0  0            999 V2000
    4.1250    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0625   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6000    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6000    2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7750    3.4618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250    3.4618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3000   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5375    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3000    2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  3  2  0  0  0  0
  8  4  2  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 14 13  1  0  0  0  0
 15 11  1  0  0  0  0
 16 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20  9  2  0  0  0  0
 21 12  1  0  0  0  0
 21 17  1  0  0  0  0
 22 10  2  0  0  0  0
 23 13  2  0  0  0  0
 23 20  1  0  0  0  0
 24 14  2  0  0  0  0
 24 22  1  0  0  0  0
 25  7  1  0  0  0  0
 26  8  1  0  0  0  0
 27 19  1  0  0  0  0
 28 18  1  0  0  0  0
 29  5  1  0  0  0  0
 30  6  1  0  0  0  0
 31  9  1  0  0  0  0
 32 15  1  0  0  0  0
 33 16  1  0  0  0  0
 34 17  1  0  0  0  0
 35 18  1  0  0  0  0
 36 19  1  0  0  0  0
 37 25  2  0  0  0  0
 38 26  2  0  0  0  0
 39  1  1  0  0  0  0
 39 20  1  0  0  0  0
 40  2  1  0  0  0  0
 40 22  1  0  0  0  0
 41 10  1  0  0  0  0
 41 27  1  0  0  0  0
 42 11  1  0  0  0  0
 42 28  1  0  0  0  0
 43 12  1  0  0  0  0
 43 27  1  0  0  0  0
 44 23  1  0  0  0  0
 44 26  1  0  0  0  0
 45 24  1  0  0  0  0
 45 25  1  0  0  0  0
 46 21  1  0  0  0  0
 46 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041397

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=C2C(=O)OC3=C4C(=CC(OC5OC(CO)C(OC6OC(CO)C(O)C(O)C6O)C(O)C5O)=C3OC)C(=O)OC1=C24

> <INCHI_IDENTIFIER>
InChI=1S/C28H30O18/c1-39-20-9(31)3-7-13-14-8(26(38)44-23(13)20)4-10(22(40-2)24(14)45-25(7)37)41-27-19(36)17(34)21(12(6-30)43-27)46-28-18(35)16(33)15(32)11(5-29)42-28/h3-4,11-12,15-19,21,27-36H,5-6H2,1-2H3

> <INCHI_KEY>
NPSMQMOQUDNLHU-UHFFFAOYSA-N

> <FORMULA>
C28H30O18

> <MOLECULAR_WEIGHT>
654.527

> <EXACT_MASS>
654.143214156

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
61.942318859397204

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-13-hydroxy-7,14-dimethoxy-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione

> <ALOGPS_LOGP>
-0.63

> <JCHEM_LOGP>
-2.7311932089999997

> <ALOGPS_LOGS>
-2.10

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.934053510302922

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.170314629207742

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835652988272

> <JCHEM_POLAR_SURFACE_AREA>
269.81999999999994

> <JCHEM_REFRACTIVITY>
144.12989999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.20e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-13-hydroxy-7,14-dimethoxy-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041397
     RDKit          3D
3-Methylellagic acid 2-(4-galactosylglucoside)
 76 81  0  0  0  0  0  0  0  0999 V2000
    7.8032    3.4543    2.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6202    3.2471    0.9835 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4617    2.0006    0.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5513    1.2563   -0.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8129    1.8534    0.1161 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4206    0.0184   -0.6441 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1387   -0.4720   -0.7662 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8775   -1.7012   -1.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8780   -2.3631   -1.7436 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6391   -2.1662   -1.4493 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5850   -1.5057   -1.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2973   -2.0351   -1.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0848   -3.2598   -1.7497 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8672   -3.4736   -3.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2196   -1.3014   -0.7282 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9839   -1.8206   -0.8688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2677   -1.3293   -0.5205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9277   -2.1936    0.3893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3237   -2.0206    0.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9154   -2.6364    1.5309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3003   -2.6010    1.5683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6574   -0.5706    0.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9632   -0.3303    0.3135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3528    0.6375    1.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8091    1.6806    0.3278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9423    1.2950   -0.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2926    2.2013   -1.4957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2814    2.2844   -2.4539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0735    1.0246    0.5675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1328    0.4493   -0.1712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7298    0.0344    1.6551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6479    0.2227    2.6862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3379    0.3417    2.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5694    1.5075    3.0161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3206   -0.2697   -1.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8613    1.0380   -1.3989 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1882   -1.1848   -1.7114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5321   -0.5859   -2.7922 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4178   -0.0695   -0.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6992    0.4712   -0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8824    1.7070    0.5747 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8839    2.3567    0.9771 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1190    2.1444    0.6754 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1764    1.4858    0.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0384    0.2446   -0.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7685   -0.2683   -0.4571 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5340    2.5172    2.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8913    3.5942    2.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2139    4.3155    2.7427 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6241    1.3394   -0.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2854   -0.5250   -0.9829 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9058   -2.5474   -3.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8849   -3.9838   -3.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6303   -4.2074   -3.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1814   -0.3546   -0.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7506   -2.6382   -0.5572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5230   -3.6496    1.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5742   -2.0215    2.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6824   -2.7544    0.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9673    0.0027    0.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4424    1.0769    1.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6721    0.3011   -0.8356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1680    1.7407   -2.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5068    3.2444   -1.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5761    2.7655   -3.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4475    1.9783    0.9741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5976   -0.2363    0.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8027   -1.0129    1.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9750    1.1410    2.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1271   -0.4338    2.9560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0159    2.1942    2.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1623   -0.4773   -1.9940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4926    1.3597   -0.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5844   -2.1314   -2.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1094    0.0868   -3.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5893    0.5182    0.2059 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
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  2  0
 15 16  1  0
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 17 18  1  0
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 19 20  1  0
 20 21  1  0
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 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
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 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 22 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 15 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 44  3  1  0
 45  7  1  0
 46 11  2  0
 37 17  1  0
 46 40  1  0
 33 24  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  5 50  1  0
  6 51  1  0
 14 52  1  0
 14 53  1  0
 14 54  1  0
 17 55  1  0
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 32 69  1  0
 33 70  1  0
 34 71  1  0
 35 72  1  0
 36 73  1  0
 37 74  1  0
 38 75  1  0
 39 76  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       7.700   1.127   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.770  -5.541   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.390  -2.874   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.770  -0.206   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -10.780   1.127   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.080   3.795   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.850  -2.874   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.770  -0.206   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.160  -1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.540  -1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -10.010   2.461   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.850   2.461   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.080  -1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.540  -1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -10.780   3.795   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -10.010   5.128   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.160   1.127   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -8.470   5.128   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.390  -0.206   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.390  -0.206   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.390   2.461   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.770  -2.874   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.850  -0.206   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.770  -2.874   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.080  -4.207   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.540   1.127   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.850  -0.206   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -7.700   3.795   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0     -12.320   1.127   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -1.540   3.795   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       7.700  -1.540   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0     -12.320   3.795   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0     -10.780   6.462   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -7.700   1.127   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -7.700   6.462   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -6.160  -1.540   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       3.850  -5.541   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       0.770   2.461   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       6.160   1.127   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -1.540  -4.207   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -3.080  -1.540   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -8.470   2.461   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -3.080   1.127   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       3.080   1.127   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       1.540  -4.207   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -6.160   3.795   0.000  0.00  0.00           O+0
CONECT    1   39                                                            
CONECT    2   40                                                            
CONECT    3    7    9                                                       
CONECT    4    8   10                                                       
CONECT    5   11   29                                                       
CONECT    6   12   30                                                       
CONECT    7    3   13   25                                                  
CONECT    8    4   14   26                                                  
CONECT    9    3   20   31                                                  
CONECT   10    4   22   41                                                  
CONECT   11    5   15   42                                                  
CONECT   12    6   21   43                                                  
CONECT   13    7   14   23                                                  
CONECT   14    8   13   24                                                  
CONECT   15   11   16   32                                                  
CONECT   16   15   18   33                                                  
CONECT   17   19   21   34                                                  
CONECT   18   16   28   35                                                  
CONECT   19   17   27   36                                                  
CONECT   20    9   23   39                                                  
CONECT   21   12   17   46                                                  
CONECT   22   10   24   40                                                  
CONECT   23   13   20   44                                                  
CONECT   24   14   22   45                                                  
CONECT   25    7   37   45                                                  
CONECT   26    8   38   44                                                  
CONECT   27   19   41   43                                                  
CONECT   28   18   42   46                                                  
CONECT   29    5                                                            
CONECT   30    6                                                            
CONECT   31    9                                                            
CONECT   32   15                                                            
CONECT   33   16                                                            
CONECT   34   17                                                            
CONECT   35   18                                                            
CONECT   36   19                                                            
CONECT   37   25                                                            
CONECT   38   26                                                            
CONECT   39    1   20                                                       
CONECT   40    2   22                                                       
CONECT   41   10   27                                                       
CONECT   42   11   28                                                       
CONECT   43   12   27                                                       
CONECT   44   23   26                                                       
CONECT   45   24   25                                                       
CONECT   46   21   28                                                       
MASTER        0    0    0    0    0    0    0    0   46    0  102    0
END

COMPND    HMDB0041397
HETATM    1  C1  UNL     1       7.803   3.454   2.361  1.00  0.00           C  
HETATM    2  O1  UNL     1       7.620   3.247   0.984  1.00  0.00           O  
HETATM    3  C2  UNL     1       7.462   2.001   0.397  1.00  0.00           C  
HETATM    4  C3  UNL     1       8.551   1.256  -0.059  1.00  0.00           C  
HETATM    5  O2  UNL     1       9.813   1.853   0.116  1.00  0.00           O  
HETATM    6  C4  UNL     1       8.421   0.018  -0.644  1.00  0.00           C  
HETATM    7  C5  UNL     1       7.139  -0.472  -0.766  1.00  0.00           C  
HETATM    8  C6  UNL     1       6.878  -1.701  -1.335  1.00  0.00           C  
HETATM    9  O3  UNL     1       7.878  -2.363  -1.744  1.00  0.00           O  
HETATM   10  O4  UNL     1       5.639  -2.166  -1.449  1.00  0.00           O  
HETATM   11  C7  UNL     1       4.585  -1.506  -1.037  1.00  0.00           C  
HETATM   12  C8  UNL     1       3.297  -2.035  -1.178  1.00  0.00           C  
HETATM   13  O5  UNL     1       3.085  -3.260  -1.750  1.00  0.00           O  
HETATM   14  C9  UNL     1       2.867  -3.474  -3.129  1.00  0.00           C  
HETATM   15  C10 UNL     1       2.220  -1.301  -0.728  1.00  0.00           C  
HETATM   16  O6  UNL     1       0.984  -1.821  -0.869  1.00  0.00           O  
HETATM   17  C11 UNL     1      -0.268  -1.329  -0.521  1.00  0.00           C  
HETATM   18  O7  UNL     1      -0.928  -2.194   0.389  1.00  0.00           O  
HETATM   19  C12 UNL     1      -2.324  -2.021   0.292  1.00  0.00           C  
HETATM   20  C13 UNL     1      -2.915  -2.636   1.531  1.00  0.00           C  
HETATM   21  O8  UNL     1      -4.300  -2.601   1.568  1.00  0.00           O  
HETATM   22  C14 UNL     1      -2.657  -0.571   0.135  1.00  0.00           C  
HETATM   23  O9  UNL     1      -3.963  -0.330   0.314  1.00  0.00           O  
HETATM   24  C15 UNL     1      -4.353   0.637   1.181  1.00  0.00           C  
HETATM   25  O10 UNL     1      -4.809   1.681   0.328  1.00  0.00           O  
HETATM   26  C16 UNL     1      -5.942   1.295  -0.366  1.00  0.00           C  
HETATM   27  C17 UNL     1      -6.293   2.201  -1.496  1.00  0.00           C  
HETATM   28  O11 UNL     1      -5.281   2.284  -2.454  1.00  0.00           O  
HETATM   29  C18 UNL     1      -7.074   1.025   0.568  1.00  0.00           C  
HETATM   30  O12 UNL     1      -8.133   0.449  -0.171  1.00  0.00           O  
HETATM   31  C19 UNL     1      -6.730   0.034   1.655  1.00  0.00           C  
HETATM   32  O13 UNL     1      -7.648   0.223   2.686  1.00  0.00           O  
HETATM   33  C20 UNL     1      -5.338   0.342   2.237  1.00  0.00           C  
HETATM   34  O14 UNL     1      -5.569   1.507   3.016  1.00  0.00           O  
HETATM   35  C21 UNL     1      -2.321  -0.270  -1.339  1.00  0.00           C  
HETATM   36  O15 UNL     1      -1.861   1.038  -1.399  1.00  0.00           O  
HETATM   37  C22 UNL     1      -1.188  -1.185  -1.711  1.00  0.00           C  
HETATM   38  O16 UNL     1      -0.532  -0.586  -2.792  1.00  0.00           O  
HETATM   39  C23 UNL     1       2.418  -0.070  -0.152  1.00  0.00           C  
HETATM   40  C24 UNL     1       3.699   0.471  -0.005  1.00  0.00           C  
HETATM   41  C25 UNL     1       3.882   1.707   0.575  1.00  0.00           C  
HETATM   42  O17 UNL     1       2.884   2.357   0.977  1.00  0.00           O  
HETATM   43  O18 UNL     1       5.119   2.144   0.675  1.00  0.00           O  
HETATM   44  C26 UNL     1       6.176   1.486   0.263  1.00  0.00           C  
HETATM   45  C27 UNL     1       6.038   0.245  -0.323  1.00  0.00           C  
HETATM   46  C28 UNL     1       4.769  -0.268  -0.457  1.00  0.00           C  
HETATM   47  H1  UNL     1       7.534   2.517   2.925  1.00  0.00           H  
HETATM   48  H2  UNL     1       8.891   3.594   2.548  1.00  0.00           H  
HETATM   49  H3  UNL     1       7.214   4.316   2.743  1.00  0.00           H  
HETATM   50  H4  UNL     1      10.624   1.339  -0.203  1.00  0.00           H  
HETATM   51  H5  UNL     1       9.285  -0.525  -0.983  1.00  0.00           H  
HETATM   52  H6  UNL     1       2.906  -2.547  -3.724  1.00  0.00           H  
HETATM   53  H7  UNL     1       1.885  -3.984  -3.220  1.00  0.00           H  
HETATM   54  H8  UNL     1       3.630  -4.207  -3.465  1.00  0.00           H  
HETATM   55  H9  UNL     1      -0.181  -0.355  -0.046  1.00  0.00           H  
HETATM   56  H10 UNL     1      -2.751  -2.638  -0.557  1.00  0.00           H  
HETATM   57  H11 UNL     1      -2.523  -3.650   1.730  1.00  0.00           H  
HETATM   58  H12 UNL     1      -2.574  -2.022   2.415  1.00  0.00           H  
HETATM   59  H13 UNL     1      -4.682  -2.754   0.659  1.00  0.00           H  
HETATM   60  H14 UNL     1      -1.967   0.003   0.789  1.00  0.00           H  
HETATM   61  H15 UNL     1      -3.442   1.077   1.638  1.00  0.00           H  
HETATM   62  H16 UNL     1      -5.672   0.301  -0.836  1.00  0.00           H  
HETATM   63  H17 UNL     1      -7.168   1.741  -2.028  1.00  0.00           H  
HETATM   64  H18 UNL     1      -6.507   3.244  -1.179  1.00  0.00           H  
HETATM   65  H19 UNL     1      -5.576   2.765  -3.243  1.00  0.00           H  
HETATM   66  H20 UNL     1      -7.447   1.978   0.974  1.00  0.00           H  
HETATM   67  H21 UNL     1      -8.598  -0.236   0.369  1.00  0.00           H  
HETATM   68  H22 UNL     1      -6.803  -1.013   1.315  1.00  0.00           H  
HETATM   69  H23 UNL     1      -7.975   1.141   2.746  1.00  0.00           H  
HETATM   70  H24 UNL     1      -5.127  -0.434   2.956  1.00  0.00           H  
HETATM   71  H25 UNL     1      -6.016   2.194   2.456  1.00  0.00           H  
HETATM   72  H26 UNL     1      -3.162  -0.477  -1.994  1.00  0.00           H  
HETATM   73  H27 UNL     1      -1.493   1.360  -0.543  1.00  0.00           H  
HETATM   74  H28 UNL     1      -1.584  -2.131  -2.096  1.00  0.00           H  
HETATM   75  H29 UNL     1      -1.109   0.087  -3.233  1.00  0.00           H  
HETATM   76  H30 UNL     1       1.589   0.518   0.206  1.00  0.00           H  
CONECT    1    2   47   48   49
CONECT    2    3
CONECT    3    4    4   44
CONECT    4    5    6
CONECT    5   50
CONECT    6    7    7   51
CONECT    7    8   45
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   12   46   46
CONECT   12   13   15   15
CONECT   13   14
CONECT   14   52   53   54
CONECT   15   16   39
CONECT   16   17
CONECT   17   18   37   55
CONECT   18   19
CONECT   19   20   22   56
CONECT   20   21   57   58
CONECT   21   59
CONECT   22   23   35   60
CONECT   23   24
CONECT   24   25   33   61
CONECT   25   26
CONECT   26   27   29   62
CONECT   27   28   63   64
CONECT   28   65
CONECT   29   30   31   66
CONECT   30   67
CONECT   31   32   33   68
CONECT   32   69
CONECT   33   34   70
CONECT   34   71
CONECT   35   36   37   72
CONECT   36   73
CONECT   37   38   74
CONECT   38   75
CONECT   39   40   40   76
CONECT   40   41   46
CONECT   41   42   42   43
CONECT   43   44
CONECT   44   45   45
CONECT   45   46
END

HMDB0041397
     RDKit          3D
3-Methylellagic acid 2-(4-galactosylglucoside)
 76 81  0  0  0  0  0  0  0  0999 V2000
    7.8032    3.4543    2.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6202    3.2471    0.9835 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4617    2.0006    0.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5513    1.2563   -0.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8129    1.8534    0.1161 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4206    0.0184   -0.6441 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1387   -0.4720   -0.7662 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8775   -1.7012   -1.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8780   -2.3631   -1.7436 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6391   -2.1662   -1.4493 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5850   -1.5057   -1.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2973   -2.0351   -1.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0848   -3.2598   -1.7497 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8672   -3.4736   -3.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2196   -1.3014   -0.7282 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9839   -1.8206   -0.8688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2677   -1.3293   -0.5205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9277   -2.1936    0.3893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3237   -2.0206    0.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9154   -2.6364    1.5309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3003   -2.6010    1.5683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6574   -0.5706    0.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9632   -0.3303    0.3135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3528    0.6375    1.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8091    1.6806    0.3278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9423    1.2950   -0.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2926    2.2013   -1.4957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2814    2.2844   -2.4539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0735    1.0246    0.5675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1328    0.4493   -0.1712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7298    0.0344    1.6551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6479    0.2227    2.6862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3379    0.3417    2.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5694    1.5075    3.0161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3206   -0.2697   -1.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8613    1.0380   -1.3989 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1882   -1.1848   -1.7114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5321   -0.5859   -2.7922 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4178   -0.0695   -0.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6992    0.4712   -0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8824    1.7070    0.5747 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8839    2.3567    0.9771 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1190    2.1444    0.6754 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1764    1.4858    0.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0384    0.2446   -0.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7685   -0.2683   -0.4571 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5340    2.5172    2.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8913    3.5942    2.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2139    4.3155    2.7427 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6241    1.3394   -0.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2854   -0.5250   -0.9829 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9058   -2.5474   -3.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8849   -3.9838   -3.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6303   -4.2074   -3.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1814   -0.3546   -0.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7506   -2.6382   -0.5572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5230   -3.6496    1.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5742   -2.0215    2.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6824   -2.7544    0.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9673    0.0027    0.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4424    1.0769    1.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6721    0.3011   -0.8356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1680    1.7407   -2.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5068    3.2444   -1.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5761    2.7655   -3.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4475    1.9783    0.9741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5976   -0.2363    0.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8027   -1.0129    1.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9750    1.1410    2.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1271   -0.4338    2.9560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0159    2.1942    2.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1623   -0.4773   -1.9940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4926    1.3597   -0.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5844   -2.1314   -2.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1094    0.0868   -3.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5893    0.5182    0.2059 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
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
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 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
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 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 26 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 22 35  1  0
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 35 37  1  0
 37 38  1  0
 15 39  1  0
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 40 41  1  0
 41 42  2  0
 41 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 44  3  1  0
 45  7  1  0
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 37 17  1  0
 46 40  1  0
 33 24  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  5 50  1  0
  6 51  1  0
 14 52  1  0
 14 53  1  0
 14 54  1  0
 17 55  1  0
 19 56  1  0
 20 57  1  0
 20 58  1  0
 21 59  1  0
 22 60  1  0
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 26 62  1  0
 27 63  1  0
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 30 67  1  0
 31 68  1  0
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 36 73  1  0
 37 74  1  0
 38 75  1  0
 39 76  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
3-Methylellagate 2-(4-galactosylglucoside)	Generator
Ellagic acid	HMDB

Chemical Formula

C₂₈H₃₀O₁₈

Average Molecular Weight

654.527

Monoisotopic Molecular Weight

654.143214156

IUPAC Name

6-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-13-hydroxy-7,14-dimethoxy-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione

Traditional Name

CAS Registry Number

113963-57-8

SMILES

COC1=C(O)C=C2C(=O)OC3=C4C(=CC(OC5OC(CO)C(OC6OC(CO)C(O)C(O)C6O)C(O)C5O)=C3OC)C(=O)OC1=C24

InChI Identifier

InChI=1S/C28H30O18/c1-39-20-9(31)3-7-13-14-8(26(38)44-23(13)20)4-10(22(40-2)24(14)45-25(7)37)41-27-19(36)17(34)21(12(6-30)43-27)46-28-18(35)16(33)15(32)11(5-29)42-28/h3-4,11-12,15-19,21,27-36H,5-6H2,1-2H3

InChI Key

NPSMQMOQUDNLHU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Tannins

Sub Class

Hydrolyzable tannins

Direct Parent

Hydrolyzable tannins

Alternative Parents

Substituents

Hydrolyzable tannin
Ellagic_acid
Phenolic glycoside
Coumarin
Disaccharide
Glycosyl compound
Isocoumarin
O-glycosyl compound
Benzopyran
2-benzopyran
1-benzopyran
Anisole
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Pyranone
Benzenoid
Pyran
Oxane
Heteroaromatic compound
Lactone
Secondary alcohol
Acetal
Ether
Organoheterocyclic compound
Oxacycle
Polyol
Primary alcohol
Alcohol
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0041397)
Cytoplasm (HMDB: HMDB0041397)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041397)

Source

Exogenous

Exogenous (HMDB: HMDB0041397)

Food

Food (HMDB: HMDB0041397)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0041397)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0041397)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	> 360 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	5.2 g/L	ALOGPS
logP	-0.63	ALOGPS
logP	-2.7	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	6.17	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	269.82 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	144.13 m³·mol⁻¹	ChemAxon
Polarizability	61.94 Å³	ChemAxon
Number of Rings	6	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]+	244.554	31661259
DarkChem	[M-H]-	233.31	31661259
DeepCCS	[M-2H]-	275.27	30932474
DeepCCS	[M+Na]+	250.575	30932474
AllCCS	[M+H]+	233.1	32859911
AllCCS	[M+H-H2O]+	232.3	32859911
AllCCS	[M+NH4]+	233.8	32859911
AllCCS	[M+Na]+	234.0	32859911
AllCCS	[M-H]-	230.4	32859911
AllCCS	[M+Na-2H]-	232.7	32859911
AllCCS	[M+HCOO]-	235.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-Methylellagic acid 2-(4-galactosylglucoside)	COC1=C(O)C=C2C(=O)OC3=C4C(=CC(OC5OC(CO)C(OC6OC(CO)C(O)C(O)C6O)C(O)C5O)=C3OC)C(=O)OC1=C24	5124.1	Standard polar	33892256
3-Methylellagic acid 2-(4-galactosylglucoside)	COC1=C(O)C=C2C(=O)OC3=C4C(=CC(OC5OC(CO)C(OC6OC(CO)C(O)C(O)C6O)C(O)C5O)=C3OC)C(=O)OC1=C24	4945.6	Standard non polar	33892256
3-Methylellagic acid 2-(4-galactosylglucoside)	COC1=C(O)C=C2C(=O)OC3=C4C(=CC(OC5OC(CO)C(OC6OC(CO)C(O)C(O)C6O)C(O)C5O)=C3OC)C(=O)OC1=C24	5928.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-Methylellagic acid 2-(4-galactosylglucoside),1TMS,isomer #1	COC1=C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C=C2C(=O)OC3=C4C(=CC(O[Si](C)(C)C)=C3OC)C(=O)OC1=C24	5543.4	Semi standard non polar	33892256
3-Methylellagic acid 2-(4-galactosylglucoside),1TMS,isomer #2	COC1=C(O)C=C2C(=O)OC3=C4C(=CC(OC5OC(CO[Si](C)(C)C)C(OC6OC(CO)C(O)C(O)C6O)C(O)C5O)=C3OC)C(=O)OC1=C24	5545.6	Semi standard non polar	33892256
3-Methylellagic acid 2-(4-galactosylglucoside),1TMS,isomer #3	COC1=C(O)C=C2C(=O)OC3=C4C(=CC(OC5OC(CO)C(OC6OC(CO[Si](C)(C)C)C(O)C(O)C6O)C(O)C5O)=C3OC)C(=O)OC1=C24	5524.1	Semi standard non polar	33892256
3-Methylellagic acid 2-(4-galactosylglucoside),1TMS,isomer #4	COC1=C(O)C=C2C(=O)OC3=C4C(=CC(OC5OC(CO)C(OC6OC(CO)C(O[Si](C)(C)C)C(O)C6O)C(O)C5O)=C3OC)C(=O)OC1=C24	5498.0	Semi standard non polar	33892256
3-Methylellagic acid 2-(4-galactosylglucoside),1TMS,isomer #5	COC1=C(O)C=C2C(=O)OC3=C4C(=CC(OC5OC(CO)C(OC6OC(CO)C(O)C(O[Si](C)(C)C)C6O)C(O)C5O)=C3OC)C(=O)OC1=C24	5483.8	Semi standard non polar	33892256
3-Methylellagic acid 2-(4-galactosylglucoside),1TMS,isomer #6	COC1=C(O)C=C2C(=O)OC3=C4C(=CC(OC5OC(CO)C(OC6OC(CO)C(O)C(O)C6O[Si](C)(C)C)C(O)C5O)=C3OC)C(=O)OC1=C24	5490.8	Semi standard non polar	33892256
3-Methylellagic acid 2-(4-galactosylglucoside),1TMS,isomer #7	COC1=C(O)C=C2C(=O)OC3=C4C(=CC(OC5OC(CO)C(OC6OC(CO)C(O)C(O)C6O)C(O[Si](C)(C)C)C5O)=C3OC)C(=O)OC1=C24	5508.1	Semi standard non polar	33892256
3-Methylellagic acid 2-(4-galactosylglucoside),1TMS,isomer #8	COC1=C(O)C=C2C(=O)OC3=C4C(=CC(OC5OC(CO)C(OC6OC(CO)C(O)C(O)C6O)C(O)C5O[Si](C)(C)C)=C3OC)C(=O)OC1=C24	5524.1	Semi standard non polar	33892256
3-Methylellagic acid 2-(4-galactosylglucoside),2TMS,isomer #1	COC1=C(OC2OC(CO[Si](C)(C)C)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C=C2C(=O)OC3=C4C(=CC(O[Si](C)(C)C)=C3OC)C(=O)OC1=C24	5391.7	Semi standard non polar	33892256
3-Methylellagic acid 2-(4-galactosylglucoside),2TMS,isomer #10	COC1=C(O)C=C2C(=O)OC3=C4C(=CC(OC5OC(CO[Si](C)(C)C)C(OC6OC(CO)C(O)C(O[Si](C)(C)C)C6O)C(O)C5O)=C3OC)C(=O)OC1=C24	5350.6	Semi standard non polar	33892256
3-Methylellagic acid 2-(4-galactosylglucoside),2TMS,isomer #11	COC1=C(O)C=C2C(=O)OC3=C4C(=CC(OC5OC(CO[Si](C)(C)C)C(OC6OC(CO)C(O)C(O)C6O[Si](C)(C)C)C(O)C5O)=C3OC)C(=O)OC1=C24	5365.6	Semi standard non polar	33892256
3-Methylellagic acid 2-(4-galactosylglucoside),2TMS,isomer #12	COC1=C(O)C=C2C(=O)OC3=C4C(=CC(OC5OC(CO[Si](C)(C)C)C(OC6OC(CO)C(O)C(O)C6O)C(O[Si](C)(C)C)C5O)=C3OC)C(=O)OC1=C24	5374.1	Semi standard non polar	33892256
3-Methylellagic acid 2-(4-galactosylglucoside),2TMS,isomer #13	COC1=C(O)C=C2C(=O)OC3=C4C(=CC(OC5OC(CO[Si](C)(C)C)C(OC6OC(CO)C(O)C(O)C6O)C(O)C5O[Si](C)(C)C)=C3OC)C(=O)OC1=C24	5402.3	Semi standard non polar	33892256
3-Methylellagic acid 2-(4-galactosylglucoside),2TMS,isomer #14	COC1=C(O)C=C2C(=O)OC3=C4C(=CC(OC5OC(CO)C(OC6OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C6O)C(O)C5O)=C3OC)C(=O)OC1=C24	5357.1	Semi standard non polar	33892256
3-Methylellagic acid 2-(4-galactosylglucoside),2TMS,isomer #15	COC1=C(O)C=C2C(=O)OC3=C4C(=CC(OC5OC(CO)C(OC6OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C6O)C(O)C5O)=C3OC)C(=O)OC1=C24	5335.8	Semi standard non polar	33892256
3-Methylellagic acid 2-(4-galactosylglucoside),2TMS,isomer #16	COC1=C(O)C=C2C(=O)OC3=C4C(=CC(OC5OC(CO)C(OC6OC(CO[Si](C)(C)C)C(O)C(O)C6O[Si](C)(C)C)C(O)C5O)=C3OC)C(=O)OC1=C24	5354.4	Semi standard non polar	33892256
3-Methylellagic acid 2-(4-galactosylglucoside),2TMS,isomer #17	COC1=C(O)C=C2C(=O)OC3=C4C(=CC(OC5OC(CO)C(OC6OC(CO[Si](C)(C)C)C(O)C(O)C6O)C(O[Si](C)(C)C)C5O)=C3OC)C(=O)OC1=C24	5335.5	Semi standard non polar	33892256
3-Methylellagic acid 2-(4-galactosylglucoside),2TMS,isomer #18	COC1=C(O)C=C2C(=O)OC3=C4C(=CC(OC5OC(CO)C(OC6OC(CO[Si](C)(C)C)C(O)C(O)C6O)C(O)C5O[Si](C)(C)C)=C3OC)C(=O)OC1=C24	5358.7	Semi standard non polar	33892256
3-Methylellagic acid 2-(4-galactosylglucoside),2TMS,isomer #19	COC1=C(O)C=C2C(=O)OC3=C4C(=CC(OC5OC(CO)C(OC6OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C6O)C(O)C5O)=C3OC)C(=O)OC1=C24	5357.6	Semi standard non polar	33892256
3-Methylellagic acid 2-(4-galactosylglucoside),2TMS,isomer #2	COC1=C(OC2OC(CO)C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C(O)C2O)C=C2C(=O)OC3=C4C(=CC(O[Si](C)(C)C)=C3OC)C(=O)OC1=C24	5365.4	Semi standard non polar	33892256
3-Methylellagic acid 2-(4-galactosylglucoside),2TMS,isomer #20	COC1=C(O)C=C2C(=O)OC3=C4C(=CC(OC5OC(CO)C(OC6OC(CO)C(O[Si](C)(C)C)C(O)C6O[Si](C)(C)C)C(O)C5O)=C3OC)C(=O)OC1=C24	5334.6	Semi standard non polar	33892256
3-Methylellagic acid 2-(4-galactosylglucoside),2TMS,isomer #21	COC1=C(O)C=C2C(=O)OC3=C4C(=CC(OC5OC(CO)C(OC6OC(CO)C(O[Si](C)(C)C)C(O)C6O)C(O[Si](C)(C)C)C5O)=C3OC)C(=O)OC1=C24	5335.6	Semi standard non polar	33892256
3-Methylellagic acid 2-(4-galactosylglucoside),2TMS,isomer #22	COC1=C(O)C=C2C(=O)OC3=C4C(=CC(OC5OC(CO)C(OC6OC(CO)C(O[Si](C)(C)C)C(O)C6O)C(O)C5O[Si](C)(C)C)=C3OC)C(=O)OC1=C24	5362.5	Semi standard non polar	33892256
3-Methylellagic acid 2-(4-galactosylglucoside),2TMS,isomer #23	COC1=C(O)C=C2C(=O)OC3=C4C(=CC(OC5OC(CO)C(OC6OC(CO)C(O)C(O[Si](C)(C)C)C6O[Si](C)(C)C)C(O)C5O)=C3OC)C(=O)OC1=C24	5359.2	Semi standard non polar	33892256
3-Methylellagic acid 2-(4-galactosylglucoside),2TMS,isomer #24	COC1=C(O)C=C2C(=O)OC3=C4C(=CC(OC5OC(CO)C(OC6OC(CO)C(O)C(O[Si](C)(C)C)C6O)C(O[Si](C)(C)C)C5O)=C3OC)C(=O)OC1=C24	5314.9	Semi standard non polar	33892256
3-Methylellagic acid 2-(4-galactosylglucoside),2TMS,isomer #25	COC1=C(O)C=C2C(=O)OC3=C4C(=CC(OC5OC(CO)C(OC6OC(CO)C(O)C(O[Si](C)(C)C)C6O)C(O)C5O[Si](C)(C)C)=C3OC)C(=O)OC1=C24	5343.2	Semi standard non polar	33892256
3-Methylellagic acid 2-(4-galactosylglucoside),2TMS,isomer #26	COC1=C(O)C=C2C(=O)OC3=C4C(=CC(OC5OC(CO)C(OC6OC(CO)C(O)C(O)C6O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)=C3OC)C(=O)OC1=C24	5329.4	Semi standard non polar	33892256
3-Methylellagic acid 2-(4-galactosylglucoside),2TMS,isomer #27	COC1=C(O)C=C2C(=O)OC3=C4C(=CC(OC5OC(CO)C(OC6OC(CO)C(O)C(O)C6O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)=C3OC)C(=O)OC1=C24	5358.5	Semi standard non polar	33892256
3-Methylellagic acid 2-(4-galactosylglucoside),2TMS,isomer #28	COC1=C(O)C=C2C(=O)OC3=C4C(=CC(OC5OC(CO)C(OC6OC(CO)C(O)C(O)C6O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)=C3OC)C(=O)OC1=C24	5406.4	Semi standard non polar	33892256
3-Methylellagic acid 2-(4-galactosylglucoside),2TMS,isomer #3	COC1=C(OC2OC(CO)C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(O)C2O)C=C2C(=O)OC3=C4C(=CC(O[Si](C)(C)C)=C3OC)C(=O)OC1=C24	5375.3	Semi standard non polar	33892256
3-Methylellagic acid 2-(4-galactosylglucoside),2TMS,isomer #4	COC1=C(OC2OC(CO)C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(O)C2O)C=C2C(=O)OC3=C4C(=CC(O[Si](C)(C)C)=C3OC)C(=O)OC1=C24	5350.3	Semi standard non polar	33892256
3-Methylellagic acid 2-(4-galactosylglucoside),2TMS,isomer #5	COC1=C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(O)C2O)C=C2C(=O)OC3=C4C(=CC(O[Si](C)(C)C)=C3OC)C(=O)OC1=C24	5373.8	Semi standard non polar	33892256
3-Methylellagic acid 2-(4-galactosylglucoside),2TMS,isomer #6	COC1=C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O[Si](C)(C)C)C2O)C=C2C(=O)OC3=C4C(=CC(O[Si](C)(C)C)=C3OC)C(=O)OC1=C24	5361.6	Semi standard non polar	33892256
3-Methylellagic acid 2-(4-galactosylglucoside),2TMS,isomer #7	COC1=C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O[Si](C)(C)C)C=C2C(=O)OC3=C4C(=CC(O[Si](C)(C)C)=C3OC)C(=O)OC1=C24	5395.3	Semi standard non polar	33892256
3-Methylellagic acid 2-(4-galactosylglucoside),2TMS,isomer #8	COC1=C(O)C=C2C(=O)OC3=C4C(=CC(OC5OC(CO[Si](C)(C)C)C(OC6OC(CO[Si](C)(C)C)C(O)C(O)C6O)C(O)C5O)=C3OC)C(=O)OC1=C24	5394.7	Semi standard non polar	33892256
3-Methylellagic acid 2-(4-galactosylglucoside),2TMS,isomer #9	COC1=C(O)C=C2C(=O)OC3=C4C(=CC(OC5OC(CO[Si](C)(C)C)C(OC6OC(CO)C(O[Si](C)(C)C)C(O)C6O)C(O)C5O)=C3OC)C(=O)OC1=C24	5374.6	Semi standard non polar	33892256
3-Methylellagic acid 2-(4-galactosylglucoside),3TMS,isomer #1	COC1=C(OC2OC(CO[Si](C)(C)C)C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C(O)C2O)C=C2C(=O)OC3=C4C(=CC(O[Si](C)(C)C)=C3OC)C(=O)OC1=C24	5237.1	Semi standard non polar	33892256
3-Methylellagic acid 2-(4-galactosylglucoside),3TMS,isomer #10	COC1=C(OC2OC(CO)C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C(O[Si](C)(C)C)C2O)C=C2C(=O)OC3=C4C(=CC(O[Si](C)(C)C)=C3OC)C(=O)OC1=C24	5196.0	Semi standard non polar	33892256
3-Methylellagic acid 2-(4-galactosylglucoside),3TMS,isomer #11	COC1=C(OC2OC(CO)C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C(O)C2O[Si](C)(C)C)C=C2C(=O)OC3=C4C(=CC(O[Si](C)(C)C)=C3OC)C(=O)OC1=C24	5229.2	Semi standard non polar	33892256
3-Methylellagic acid 2-(4-galactosylglucoside),3TMS,isomer #12	COC1=C(OC2OC(CO)C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(O)C2O)C=C2C(=O)OC3=C4C(=CC(O[Si](C)(C)C)=C3OC)C(=O)OC1=C24	5244.8	Semi standard non polar	33892256
3-Methylellagic acid 2-(4-galactosylglucoside),3TMS,isomer #13	COC1=C(OC2OC(CO)C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(O)C2O)C=C2C(=O)OC3=C4C(=CC(O[Si](C)(C)C)=C3OC)C(=O)OC1=C24	5229.1	Semi standard non polar	33892256
3-Methylellagic acid 2-(4-galactosylglucoside),3TMS,isomer #14	COC1=C(OC2OC(CO)C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(O[Si](C)(C)C)C2O)C=C2C(=O)OC3=C4C(=CC(O[Si](C)(C)C)=C3OC)C(=O)OC1=C24	5223.6	Semi standard non polar	33892256
3-Methylellagic acid 2-(4-galactosylglucoside),3TMS,isomer #15	COC1=C(OC2OC(CO)C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(O)C2O[Si](C)(C)C)C=C2C(=O)OC3=C4C(=CC(O[Si](C)(C)C)=C3OC)C(=O)OC1=C24	5262.2	Semi standard non polar	33892256
3-Methylellagic acid 2-(4-galactosylglucoside),3TMS,isomer #16	COC1=C(OC2OC(CO)C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O)C2O)C=C2C(=O)OC3=C4C(=CC(O[Si](C)(C)C)=C3OC)C(=O)OC1=C24	5253.6	Semi standard non polar	33892256
3-Methylellagic acid 2-(4-galactosylglucoside),3TMS,isomer #17	COC1=C(OC2OC(CO)C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(O[Si](C)(C)C)C2O)C=C2C(=O)OC3=C4C(=CC(O[Si](C)(C)C)=C3OC)C(=O)OC1=C24	5181.6	Semi standard non polar	33892256
3-Methylellagic acid 2-(4-galactosylglucoside),3TMS,isomer #18	COC1=C(OC2OC(CO)C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(O)C2O[Si](C)(C)C)C=C2C(=O)OC3=C4C(=CC(O[Si](C)(C)C)=C3OC)C(=O)OC1=C24	5225.1	Semi standard non polar	33892256
3-Methylellagic acid 2-(4-galactosylglucoside),3TMS,isomer #19	COC1=C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C2C(=O)OC3=C4C(=CC(O[Si](C)(C)C)=C3OC)C(=O)OC1=C24	5222.6	Semi standard non polar	33892256
3-Methylellagic acid 2-(4-galactosylglucoside),3TMS,isomer #2	COC1=C(OC2OC(CO[Si](C)(C)C)C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(O)C2O)C=C2C(=O)OC3=C4C(=CC(O[Si](C)(C)C)=C3OC)C(=O)OC1=C24	5256.2	Semi standard non polar	33892256
3-Methylellagic acid 2-(4-galactosylglucoside),3TMS,isomer #20	COC1=C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C2C(=O)OC3=C4C(=CC(O[Si](C)(C)C)=C3OC)C(=O)OC1=C24	5259.9	Semi standard non polar	33892256
3-Methylellagic acid 2-(4-galactosylglucoside),3TMS,isomer #21	COC1=C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C2C(=O)OC3=C4C(=CC(O[Si](C)(C)C)=C3OC)C(=O)OC1=C24	5309.3	Semi standard non polar	33892256
3-Methylellagic acid 2-(4-galactosylglucoside),3TMS,isomer #22	COC1=C(O)C=C2C(=O)OC3=C4C(=CC(OC5OC(CO[Si](C)(C)C)C(OC6OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C6O)C(O)C5O)=C3OC)C(=O)OC1=C24	5250.9	Semi standard non polar	33892256
3-Methylellagic acid 2-(4-galactosylglucoside),3TMS,isomer #23	COC1=C(O)C=C2C(=O)OC3=C4C(=CC(OC5OC(CO[Si](C)(C)C)C(OC6OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C6O)C(O)C5O)=C3OC)C(=O)OC1=C24	5216.8	Semi standard non polar	33892256
3-Methylellagic acid 2-(4-galactosylglucoside),3TMS,isomer #24	COC1=C(O)C=C2C(=O)OC3=C4C(=CC(OC5OC(CO[Si](C)(C)C)C(OC6OC(CO[Si](C)(C)C)C(O)C(O)C6O[Si](C)(C)C)C(O)C5O)=C3OC)C(=O)OC1=C24	5248.6	Semi standard non polar	33892256
3-Methylellagic acid 2-(4-galactosylglucoside),3TMS,isomer #25	COC1=C(O)C=C2C(=O)OC3=C4C(=CC(OC5OC(CO[Si](C)(C)C)C(OC6OC(CO[Si](C)(C)C)C(O)C(O)C6O)C(O[Si](C)(C)C)C5O)=C3OC)C(=O)OC1=C24	5232.9	Semi standard non polar	33892256
3-Methylellagic acid 2-(4-galactosylglucoside),3TMS,isomer #26	COC1=C(O)C=C2C(=O)OC3=C4C(=CC(OC5OC(CO[Si](C)(C)C)C(OC6OC(CO[Si](C)(C)C)C(O)C(O)C6O)C(O)C5O[Si](C)(C)C)=C3OC)C(=O)OC1=C24	5277.7	Semi standard non polar	33892256
3-Methylellagic acid 2-(4-galactosylglucoside),3TMS,isomer #27	COC1=C(O)C=C2C(=O)OC3=C4C(=CC(OC5OC(CO[Si](C)(C)C)C(OC6OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C6O)C(O)C5O)=C3OC)C(=O)OC1=C24	5248.9	Semi standard non polar	33892256
3-Methylellagic acid 2-(4-galactosylglucoside),3TMS,isomer #28	COC1=C(O)C=C2C(=O)OC3=C4C(=CC(OC5OC(CO[Si](C)(C)C)C(OC6OC(CO)C(O[Si](C)(C)C)C(O)C6O[Si](C)(C)C)C(O)C5O)=C3OC)C(=O)OC1=C24	5226.7	Semi standard non polar	33892256
3-Methylellagic acid 2-(4-galactosylglucoside),3TMS,isomer #29	COC1=C(O)C=C2C(=O)OC3=C4C(=CC(OC5OC(CO[Si](C)(C)C)C(OC6OC(CO)C(O[Si](C)(C)C)C(O)C6O)C(O[Si](C)(C)C)C5O)=C3OC)C(=O)OC1=C24	5230.3	Semi standard non polar	33892256
3-Methylellagic acid 2-(4-galactosylglucoside),3TMS,isomer #3	COC1=C(OC2OC(CO[Si](C)(C)C)C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(O)C2O)C=C2C(=O)OC3=C4C(=CC(O[Si](C)(C)C)=C3OC)C(=O)OC1=C24	5220.3	Semi standard non polar	33892256
3-Methylellagic acid 2-(4-galactosylglucoside),3TMS,isomer #30	COC1=C(O)C=C2C(=O)OC3=C4C(=CC(OC5OC(CO[Si](C)(C)C)C(OC6OC(CO)C(O[Si](C)(C)C)C(O)C6O)C(O)C5O[Si](C)(C)C)=C3OC)C(=O)OC1=C24	5284.1	Semi standard non polar	33892256
3-Methylellagic acid 2-(4-galactosylglucoside),3TMS,isomer #31	COC1=C(O)C=C2C(=O)OC3=C4C(=CC(OC5OC(CO[Si](C)(C)C)C(OC6OC(CO)C(O)C(O[Si](C)(C)C)C6O[Si](C)(C)C)C(O)C5O)=C3OC)C(=O)OC1=C24	5252.9	Semi standard non polar	33892256
3-Methylellagic acid 2-(4-galactosylglucoside),3TMS,isomer #32	COC1=C(O)C=C2C(=O)OC3=C4C(=CC(OC5OC(CO[Si](C)(C)C)C(OC6OC(CO)C(O)C(O[Si](C)(C)C)C6O)C(O[Si](C)(C)C)C5O)=C3OC)C(=O)OC1=C24	5197.1	Semi standard non polar	33892256
3-Methylellagic acid 2-(4-galactosylglucoside),3TMS,isomer #33	COC1=C(O)C=C2C(=O)OC3=C4C(=CC(OC5OC(CO[Si](C)(C)C)C(OC6OC(CO)C(O)C(O[Si](C)(C)C)C6O)C(O)C5O[Si](C)(C)C)=C3OC)C(=O)OC1=C24	5254.5	Semi standard non polar	33892256
3-Methylellagic acid 2-(4-galactosylglucoside),3TMS,isomer #34	COC1=C(O)C=C2C(=O)OC3=C4C(=CC(OC5OC(CO[Si](C)(C)C)C(OC6OC(CO)C(O)C(O)C6O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)=C3OC)C(=O)OC1=C24	5231.4	Semi standard non polar	33892256
3-Methylellagic acid 2-(4-galactosylglucoside),3TMS,isomer #35	COC1=C(O)C=C2C(=O)OC3=C4C(=CC(OC5OC(CO[Si](C)(C)C)C(OC6OC(CO)C(O)C(O)C6O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)=C3OC)C(=O)OC1=C24	5281.5	Semi standard non polar	33892256
3-Methylellagic acid 2-(4-galactosylglucoside),3TMS,isomer #36	COC1=C(O)C=C2C(=O)OC3=C4C(=CC(OC5OC(CO[Si](C)(C)C)C(OC6OC(CO)C(O)C(O)C6O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)=C3OC)C(=O)OC1=C24	5316.4	Semi standard non polar	33892256
3-Methylellagic acid 2-(4-galactosylglucoside),3TMS,isomer #37	COC1=C(O)C=C2C(=O)OC3=C4C(=CC(OC5OC(CO)C(OC6OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C6O)C(O)C5O)=C3OC)C(=O)OC1=C24	5213.7	Semi standard non polar	33892256
3-Methylellagic acid 2-(4-galactosylglucoside),3TMS,isomer #38	COC1=C(O)C=C2C(=O)OC3=C4C(=CC(OC5OC(CO)C(OC6OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C6O[Si](C)(C)C)C(O)C5O)=C3OC)C(=O)OC1=C24	5221.8	Semi standard non polar	33892256
3-Methylellagic acid 2-(4-galactosylglucoside),3TMS,isomer #39	COC1=C(O)C=C2C(=O)OC3=C4C(=CC(OC5OC(CO)C(OC6OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C6O)C(O[Si](C)(C)C)C5O)=C3OC)C(=O)OC1=C24	5197.3	Semi standard non polar	33892256
3-Methylellagic acid 2-(4-galactosylglucoside),3TMS,isomer #4	COC1=C(OC2OC(CO[Si](C)(C)C)C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(O)C2O)C=C2C(=O)OC3=C4C(=CC(O[Si](C)(C)C)=C3OC)C(=O)OC1=C24	5251.6	Semi standard non polar	33892256
3-Methylellagic acid 2-(4-galactosylglucoside),3TMS,isomer #40	COC1=C(O)C=C2C(=O)OC3=C4C(=CC(OC5OC(CO)C(OC6OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C6O)C(O)C5O[Si](C)(C)C)=C3OC)C(=O)OC1=C24	5234.2	Semi standard non polar	33892256
3-Methylellagic acid 2-(4-galactosylglucoside),3TMS,isomer #41	COC1=C(O)C=C2C(=O)OC3=C4C(=CC(OC5OC(CO)C(OC6OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C6O[Si](C)(C)C)C(O)C5O)=C3OC)C(=O)OC1=C24	5214.4	Semi standard non polar	33892256
3-Methylellagic acid 2-(4-galactosylglucoside),3TMS,isomer #42	COC1=C(O)C=C2C(=O)OC3=C4C(=CC(OC5OC(CO)C(OC6OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C6O)C(O[Si](C)(C)C)C5O)=C3OC)C(=O)OC1=C24	5166.4	Semi standard non polar	33892256
3-Methylellagic acid 2-(4-galactosylglucoside),3TMS,isomer #43	COC1=C(O)C=C2C(=O)OC3=C4C(=CC(OC5OC(CO)C(OC6OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C6O)C(O)C5O[Si](C)(C)C)=C3OC)C(=O)OC1=C24	5197.3	Semi standard non polar	33892256
3-Methylellagic acid 2-(4-galactosylglucoside),3TMS,isomer #44	COC1=C(O)C=C2C(=O)OC3=C4C(=CC(OC5OC(CO)C(OC6OC(CO[Si](C)(C)C)C(O)C(O)C6O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)=C3OC)C(=O)OC1=C24	5200.1	Semi standard non polar	33892256
3-Methylellagic acid 2-(4-galactosylglucoside),3TMS,isomer #45	COC1=C(O)C=C2C(=O)OC3=C4C(=CC(OC5OC(CO)C(OC6OC(CO[Si](C)(C)C)C(O)C(O)C6O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)=C3OC)C(=O)OC1=C24	5232.1	Semi standard non polar	33892256
3-Methylellagic acid 2-(4-galactosylglucoside),3TMS,isomer #46	COC1=C(O)C=C2C(=O)OC3=C4C(=CC(OC5OC(CO)C(OC6OC(CO[Si](C)(C)C)C(O)C(O)C6O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)=C3OC)C(=O)OC1=C24	5260.3	Semi standard non polar	33892256
3-Methylellagic acid 2-(4-galactosylglucoside),3TMS,isomer #47	COC1=C(O)C=C2C(=O)OC3=C4C(=CC(OC5OC(CO)C(OC6OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C6O[Si](C)(C)C)C(O)C5O)=C3OC)C(=O)OC1=C24	5274.5	Semi standard non polar	33892256
3-Methylellagic acid 2-(4-galactosylglucoside),3TMS,isomer #48	COC1=C(O)C=C2C(=O)OC3=C4C(=CC(OC5OC(CO)C(OC6OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C6O)C(O[Si](C)(C)C)C5O)=C3OC)C(=O)OC1=C24	5199.2	Semi standard non polar	33892256
3-Methylellagic acid 2-(4-galactosylglucoside),3TMS,isomer #49	COC1=C(O)C=C2C(=O)OC3=C4C(=CC(OC5OC(CO)C(OC6OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C6O)C(O)C5O[Si](C)(C)C)=C3OC)C(=O)OC1=C24	5243.4	Semi standard non polar	33892256
3-Methylellagic acid 2-(4-galactosylglucoside),3TMS,isomer #5	COC1=C(OC2OC(CO[Si](C)(C)C)C(OC3OC(CO)C(O)C(O)C3O)C(O[Si](C)(C)C)C2O)C=C2C(=O)OC3=C4C(=CC(O[Si](C)(C)C)=C3OC)C(=O)OC1=C24	5232.2	Semi standard non polar	33892256
3-Methylellagic acid 2-(4-galactosylglucoside),3TMS,isomer #50	COC1=C(O)C=C2C(=O)OC3=C4C(=CC(OC5OC(CO)C(OC6OC(CO)C(O[Si](C)(C)C)C(O)C6O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)=C3OC)C(=O)OC1=C24	5192.5	Semi standard non polar	33892256
3-Methylellagic acid 2-(4-galactosylglucoside),3TMS,isomer #51	COC1=C(O)C=C2C(=O)OC3=C4C(=CC(OC5OC(CO)C(OC6OC(CO)C(O[Si](C)(C)C)C(O)C6O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)=C3OC)C(=O)OC1=C24	5221.6	Semi standard non polar	33892256
3-Methylellagic acid 2-(4-galactosylglucoside),3TMS,isomer #52	COC1=C(O)C=C2C(=O)OC3=C4C(=CC(OC5OC(CO)C(OC6OC(CO)C(O[Si](C)(C)C)C(O)C6O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)=C3OC)C(=O)OC1=C24	5284.4	Semi standard non polar	33892256
3-Methylellagic acid 2-(4-galactosylglucoside),3TMS,isomer #53	COC1=C(O)C=C2C(=O)OC3=C4C(=CC(OC5OC(CO)C(OC6OC(CO)C(O)C(O[Si](C)(C)C)C6O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)=C3OC)C(=O)OC1=C24	5213.9	Semi standard non polar	33892256
3-Methylellagic acid 2-(4-galactosylglucoside),3TMS,isomer #54	COC1=C(O)C=C2C(=O)OC3=C4C(=CC(OC5OC(CO)C(OC6OC(CO)C(O)C(O[Si](C)(C)C)C6O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)=C3OC)C(=O)OC1=C24	5251.2	Semi standard non polar	33892256
3-Methylellagic acid 2-(4-galactosylglucoside),3TMS,isomer #55	COC1=C(O)C=C2C(=O)OC3=C4C(=CC(OC5OC(CO)C(OC6OC(CO)C(O)C(O[Si](C)(C)C)C6O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)=C3OC)C(=O)OC1=C24	5256.3	Semi standard non polar	33892256
3-Methylellagic acid 2-(4-galactosylglucoside),3TMS,isomer #56	COC1=C(O)C=C2C(=O)OC3=C4C(=CC(OC5OC(CO)C(OC6OC(CO)C(O)C(O)C6O[Si](C)(C)C)C(O[Si](C)(C)C)C5O[Si](C)(C)C)=C3OC)C(=O)OC1=C24	5291.5	Semi standard non polar	33892256
3-Methylellagic acid 2-(4-galactosylglucoside),3TMS,isomer #6	COC1=C(OC2OC(CO[Si](C)(C)C)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O[Si](C)(C)C)C=C2C(=O)OC3=C4C(=CC(O[Si](C)(C)C)=C3OC)C(=O)OC1=C24	5284.3	Semi standard non polar	33892256
3-Methylellagic acid 2-(4-galactosylglucoside),3TMS,isomer #7	COC1=C(OC2OC(CO)C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C(O)C2O)C=C2C(=O)OC3=C4C(=CC(O[Si](C)(C)C)=C3OC)C(=O)OC1=C24	5232.8	Semi standard non polar	33892256
3-Methylellagic acid 2-(4-galactosylglucoside),3TMS,isomer #8	COC1=C(OC2OC(CO)C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C(O)C2O)C=C2C(=O)OC3=C4C(=CC(O[Si](C)(C)C)=C3OC)C(=O)OC1=C24	5194.8	Semi standard non polar	33892256
3-Methylellagic acid 2-(4-galactosylglucoside),3TMS,isomer #9	COC1=C(OC2OC(CO)C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C(O)C2O)C=C2C(=O)OC3=C4C(=CC(O[Si](C)(C)C)=C3OC)C(=O)OC1=C24	5231.4	Semi standard non polar	33892256
3-Methylellagic acid 2-(4-galactosylglucoside),1TBDMS,isomer #1	COC1=C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C=C2C(=O)OC3=C4C(=CC(O[Si](C)(C)C(C)(C)C)=C3OC)C(=O)OC1=C24	5697.5	Semi standard non polar	33892256
3-Methylellagic acid 2-(4-galactosylglucoside),1TBDMS,isomer #2	COC1=C(O)C=C2C(=O)OC3=C4C(=CC(OC5OC(CO[Si](C)(C)C(C)(C)C)C(OC6OC(CO)C(O)C(O)C6O)C(O)C5O)=C3OC)C(=O)OC1=C24	5710.8	Semi standard non polar	33892256
3-Methylellagic acid 2-(4-galactosylglucoside),1TBDMS,isomer #3	COC1=C(O)C=C2C(=O)OC3=C4C(=CC(OC5OC(CO)C(OC6OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C6O)C(O)C5O)=C3OC)C(=O)OC1=C24	5699.9	Semi standard non polar	33892256
3-Methylellagic acid 2-(4-galactosylglucoside),1TBDMS,isomer #4	COC1=C(O)C=C2C(=O)OC3=C4C(=CC(OC5OC(CO)C(OC6OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C6O)C(O)C5O)=C3OC)C(=O)OC1=C24	5734.2	Semi standard non polar	33892256
3-Methylellagic acid 2-(4-galactosylglucoside),1TBDMS,isomer #5	COC1=C(O)C=C2C(=O)OC3=C4C(=CC(OC5OC(CO)C(OC6OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C6O)C(O)C5O)=C3OC)C(=O)OC1=C24	5713.3	Semi standard non polar	33892256
3-Methylellagic acid 2-(4-galactosylglucoside),1TBDMS,isomer #6	COC1=C(O)C=C2C(=O)OC3=C4C(=CC(OC5OC(CO)C(OC6OC(CO)C(O)C(O)C6O[Si](C)(C)C(C)(C)C)C(O)C5O)=C3OC)C(=O)OC1=C24	5703.7	Semi standard non polar	33892256
3-Methylellagic acid 2-(4-galactosylglucoside),1TBDMS,isomer #7	COC1=C(O)C=C2C(=O)OC3=C4C(=CC(OC5OC(CO)C(OC6OC(CO)C(O)C(O)C6O)C(O[Si](C)(C)C(C)(C)C)C5O)=C3OC)C(=O)OC1=C24	5725.6	Semi standard non polar	33892256
3-Methylellagic acid 2-(4-galactosylglucoside),1TBDMS,isomer #8	COC1=C(O)C=C2C(=O)OC3=C4C(=CC(OC5OC(CO)C(OC6OC(CO)C(O)C(O)C6O)C(O)C5O[Si](C)(C)C(C)(C)C)=C3OC)C(=O)OC1=C24	5747.0	Semi standard non polar	33892256
3-Methylellagic acid 2-(4-galactosylglucoside),2TBDMS,isomer #1	COC1=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C=C2C(=O)OC3=C4C(=CC(O[Si](C)(C)C(C)(C)C)=C3OC)C(=O)OC1=C24	5712.5	Semi standard non polar	33892256
3-Methylellagic acid 2-(4-galactosylglucoside),2TBDMS,isomer #10	COC1=C(O)C=C2C(=O)OC3=C4C(=CC(OC5OC(CO[Si](C)(C)C(C)(C)C)C(OC6OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C6O)C(O)C5O)=C3OC)C(=O)OC1=C24	5705.2	Semi standard non polar	33892256
3-Methylellagic acid 2-(4-galactosylglucoside),2TBDMS,isomer #11	COC1=C(O)C=C2C(=O)OC3=C4C(=CC(OC5OC(CO[Si](C)(C)C(C)(C)C)C(OC6OC(CO)C(O)C(O)C6O[Si](C)(C)C(C)(C)C)C(O)C5O)=C3OC)C(=O)OC1=C24	5693.8	Semi standard non polar	33892256
3-Methylellagic acid 2-(4-galactosylglucoside),2TBDMS,isomer #12	COC1=C(O)C=C2C(=O)OC3=C4C(=CC(OC5OC(CO[Si](C)(C)C(C)(C)C)C(OC6OC(CO)C(O)C(O)C6O)C(O[Si](C)(C)C(C)(C)C)C5O)=C3OC)C(=O)OC1=C24	5739.6	Semi standard non polar	33892256
3-Methylellagic acid 2-(4-galactosylglucoside),2TBDMS,isomer #13	COC1=C(O)C=C2C(=O)OC3=C4C(=CC(OC5OC(CO[Si](C)(C)C(C)(C)C)C(OC6OC(CO)C(O)C(O)C6O)C(O)C5O[Si](C)(C)C(C)(C)C)=C3OC)C(=O)OC1=C24	5764.8	Semi standard non polar	33892256
3-Methylellagic acid 2-(4-galactosylglucoside),2TBDMS,isomer #14	COC1=C(O)C=C2C(=O)OC3=C4C(=CC(OC5OC(CO)C(OC6OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C6O)C(O)C5O)=C3OC)C(=O)OC1=C24	5705.4	Semi standard non polar	33892256
3-Methylellagic acid 2-(4-galactosylglucoside),2TBDMS,isomer #15	COC1=C(O)C=C2C(=O)OC3=C4C(=CC(OC5OC(CO)C(OC6OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C6O)C(O)C5O)=C3OC)C(=O)OC1=C24	5701.5	Semi standard non polar	33892256
3-Methylellagic acid 2-(4-galactosylglucoside),2TBDMS,isomer #16	COC1=C(O)C=C2C(=O)OC3=C4C(=CC(OC5OC(CO)C(OC6OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C6O[Si](C)(C)C(C)(C)C)C(O)C5O)=C3OC)C(=O)OC1=C24	5689.1	Semi standard non polar	33892256
3-Methylellagic acid 2-(4-galactosylglucoside),2TBDMS,isomer #17	COC1=C(O)C=C2C(=O)OC3=C4C(=CC(OC5OC(CO)C(OC6OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C6O)C(O[Si](C)(C)C(C)(C)C)C5O)=C3OC)C(=O)OC1=C24	5709.2	Semi standard non polar	33892256
3-Methylellagic acid 2-(4-galactosylglucoside),2TBDMS,isomer #18	COC1=C(O)C=C2C(=O)OC3=C4C(=CC(OC5OC(CO)C(OC6OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C6O)C(O)C5O[Si](C)(C)C(C)(C)C)=C3OC)C(=O)OC1=C24	5723.0	Semi standard non polar	33892256
3-Methylellagic acid 2-(4-galactosylglucoside),2TBDMS,isomer #19	COC1=C(O)C=C2C(=O)OC3=C4C(=CC(OC5OC(CO)C(OC6OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C6O)C(O)C5O)=C3OC)C(=O)OC1=C24	5726.3	Semi standard non polar	33892256
3-Methylellagic acid 2-(4-galactosylglucoside),2TBDMS,isomer #2	COC1=C(OC2OC(CO)C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C(O)C2O)C=C2C(=O)OC3=C4C(=CC(O[Si](C)(C)C(C)(C)C)=C3OC)C(=O)OC1=C24	5690.3	Semi standard non polar	33892256
3-Methylellagic acid 2-(4-galactosylglucoside),2TBDMS,isomer #20	COC1=C(O)C=C2C(=O)OC3=C4C(=CC(OC5OC(CO)C(OC6OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C6O[Si](C)(C)C(C)(C)C)C(O)C5O)=C3OC)C(=O)OC1=C24	5702.9	Semi standard non polar	33892256
3-Methylellagic acid 2-(4-galactosylglucoside),2TBDMS,isomer #21	COC1=C(O)C=C2C(=O)OC3=C4C(=CC(OC5OC(CO)C(OC6OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C6O)C(O[Si](C)(C)C(C)(C)C)C5O)=C3OC)C(=O)OC1=C24	5746.0	Semi standard non polar	33892256
3-Methylellagic acid 2-(4-galactosylglucoside),2TBDMS,isomer #22	COC1=C(O)C=C2C(=O)OC3=C4C(=CC(OC5OC(CO)C(OC6OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C6O)C(O)C5O[Si](C)(C)C(C)(C)C)=C3OC)C(=O)OC1=C24	5761.1	Semi standard non polar	33892256
3-Methylellagic acid 2-(4-galactosylglucoside),2TBDMS,isomer #23	COC1=C(O)C=C2C(=O)OC3=C4C(=CC(OC5OC(CO)C(OC6OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C6O[Si](C)(C)C(C)(C)C)C(O)C5O)=C3OC)C(=O)OC1=C24	5728.3	Semi standard non polar	33892256
3-Methylellagic acid 2-(4-galactosylglucoside),2TBDMS,isomer #24	COC1=C(O)C=C2C(=O)OC3=C4C(=CC(OC5OC(CO)C(OC6OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C6O)C(O[Si](C)(C)C(C)(C)C)C5O)=C3OC)C(=O)OC1=C24	5720.6	Semi standard non polar	33892256
3-Methylellagic acid 2-(4-galactosylglucoside),2TBDMS,isomer #25	COC1=C(O)C=C2C(=O)OC3=C4C(=CC(OC5OC(CO)C(OC6OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C6O)C(O)C5O[Si](C)(C)C(C)(C)C)=C3OC)C(=O)OC1=C24	5735.9	Semi standard non polar	33892256
3-Methylellagic acid 2-(4-galactosylglucoside),2TBDMS,isomer #26	COC1=C(O)C=C2C(=O)OC3=C4C(=CC(OC5OC(CO)C(OC6OC(CO)C(O)C(O)C6O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C5O)=C3OC)C(=O)OC1=C24	5704.8	Semi standard non polar	33892256
3-Methylellagic acid 2-(4-galactosylglucoside),2TBDMS,isomer #27	COC1=C(O)C=C2C(=O)OC3=C4C(=CC(OC5OC(CO)C(OC6OC(CO)C(O)C(O)C6O[Si](C)(C)C(C)(C)C)C(O)C5O[Si](C)(C)C(C)(C)C)=C3OC)C(=O)OC1=C24	5719.1	Semi standard non polar	33892256
3-Methylellagic acid 2-(4-galactosylglucoside),2TBDMS,isomer #28	COC1=C(O)C=C2C(=O)OC3=C4C(=CC(OC5OC(CO)C(OC6OC(CO)C(O)C(O)C6O)C(O[Si](C)(C)C(C)(C)C)C5O[Si](C)(C)C(C)(C)C)=C3OC)C(=O)OC1=C24	5796.9	Semi standard non polar	33892256
3-Methylellagic acid 2-(4-galactosylglucoside),2TBDMS,isomer #3	COC1=C(OC2OC(CO)C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(O)C2O)C=C2C(=O)OC3=C4C(=CC(O[Si](C)(C)C(C)(C)C)=C3OC)C(=O)OC1=C24	5721.4	Semi standard non polar	33892256
3-Methylellagic acid 2-(4-galactosylglucoside),2TBDMS,isomer #4	COC1=C(OC2OC(CO)C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(O)C2O)C=C2C(=O)OC3=C4C(=CC(O[Si](C)(C)C(C)(C)C)=C3OC)C(=O)OC1=C24	5686.7	Semi standard non polar	33892256
3-Methylellagic acid 2-(4-galactosylglucoside),2TBDMS,isomer #5	COC1=C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C2C(=O)OC3=C4C(=CC(O[Si](C)(C)C(C)(C)C)=C3OC)C(=O)OC1=C24	5681.7	Semi standard non polar	33892256
3-Methylellagic acid 2-(4-galactosylglucoside),2TBDMS,isomer #6	COC1=C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C2C(=O)OC3=C4C(=CC(O[Si](C)(C)C(C)(C)C)=C3OC)C(=O)OC1=C24	5719.9	Semi standard non polar	33892256
3-Methylellagic acid 2-(4-galactosylglucoside),2TBDMS,isomer #7	COC1=C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C2C(=O)OC3=C4C(=CC(O[Si](C)(C)C(C)(C)C)=C3OC)C(=O)OC1=C24	5736.7	Semi standard non polar	33892256
3-Methylellagic acid 2-(4-galactosylglucoside),2TBDMS,isomer #8	COC1=C(O)C=C2C(=O)OC3=C4C(=CC(OC5OC(CO[Si](C)(C)C(C)(C)C)C(OC6OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C6O)C(O)C5O)=C3OC)C(=O)OC1=C24	5713.9	Semi standard non polar	33892256
3-Methylellagic acid 2-(4-galactosylglucoside),2TBDMS,isomer #9	COC1=C(O)C=C2C(=O)OC3=C4C(=CC(OC5OC(CO[Si](C)(C)C(C)(C)C)C(OC6OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C6O)C(O)C5O)=C3OC)C(=O)OC1=C24	5736.5	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-Methylellagic acid 2-(4-galactosylglucoside) GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fe0-5642439000-79a8b367d1965626b899	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Methylellagic acid 2-(4-galactosylglucoside) GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Methylellagic acid 2-(4-galactosylglucoside) GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Methylellagic acid 2-(4-galactosylglucoside) GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Methylellagic acid 2-(4-galactosylglucoside) GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Methylellagic acid 2-(4-galactosylglucoside) GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Methylellagic acid 2-(4-galactosylglucoside) GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Methylellagic acid 2-(4-galactosylglucoside) GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Methylellagic acid 2-(4-galactosylglucoside) GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Methylellagic acid 2-(4-galactosylglucoside) GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Methylellagic acid 2-(4-galactosylglucoside) GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Methylellagic acid 2-(4-galactosylglucoside) GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Methylellagic acid 2-(4-galactosylglucoside) GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Methylellagic acid 2-(4-galactosylglucoside) GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Methylellagic acid 2-(4-galactosylglucoside) GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Methylellagic acid 2-(4-galactosylglucoside) GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Methylellagic acid 2-(4-galactosylglucoside) GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Methylellagic acid 2-(4-galactosylglucoside) GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Methylellagic acid 2-(4-galactosylglucoside) GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Methylellagic acid 2-(4-galactosylglucoside) GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Methylellagic acid 2-(4-galactosylglucoside) GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Methylellagic acid 2-(4-galactosylglucoside) GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Methylellagic acid 2-(4-galactosylglucoside) GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Methylellagic acid 2-(4-galactosylglucoside) GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Methylellagic acid 2-(4-galactosylglucoside) GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-17	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-Methylellagic acid 2-(4-galactosylglucoside) 10V, Positive-QTOF	splash10-001i-0009505000-380b2d62fd66f73d7523	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methylellagic acid 2-(4-galactosylglucoside) 20V, Positive-QTOF	splash10-001i-0009300000-5ab8fafafd87c68a51af	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methylellagic acid 2-(4-galactosylglucoside) 40V, Positive-QTOF	splash10-01q9-0329100000-d72f10bb48a447bf1530	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methylellagic acid 2-(4-galactosylglucoside) 10V, Negative-QTOF	splash10-0kdu-0214309000-353eb940a2a6d89e502b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methylellagic acid 2-(4-galactosylglucoside) 20V, Negative-QTOF	splash10-004i-1319503000-51124dd55c58cf1281f8	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methylellagic acid 2-(4-galactosylglucoside) 40V, Negative-QTOF	splash10-004i-2539200000-a484fbbe1fbd81cdcf76	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methylellagic acid 2-(4-galactosylglucoside) 10V, Positive-QTOF	splash10-001i-0009000000-14713997f3604f677d72	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methylellagic acid 2-(4-galactosylglucoside) 20V, Positive-QTOF	splash10-01q9-5908300000-8dc0c2eff236a4ea4026	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methylellagic acid 2-(4-galactosylglucoside) 40V, Positive-QTOF	splash10-0002-7903030000-a5d82c35ef4665c0b5c7	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methylellagic acid 2-(4-galactosylglucoside) 10V, Negative-QTOF	splash10-0udi-0003109000-ad714f9c42642cdb79fe	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methylellagic acid 2-(4-galactosylglucoside) 20V, Negative-QTOF	splash10-01t9-1419202000-d43642e0f2cb94f54709	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methylellagic acid 2-(4-galactosylglucoside) 40V, Negative-QTOF	splash10-0r01-5016901000-1fb1e048a51403fb356f	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB021336

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131753133

PDB ID

Not Available

ChEBI ID

172786

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-Methylellagic acid 2-(4-galactosylglucoside) (HMDB0041397)

MOL for HMDB0041397 (3-Methylellagic acid 2-(4-galactosylglucoside))

3D MOL for HMDB0041397 (3-Methylellagic acid 2-(4-galactosylglucoside))

3D SDF for HMDB0041397 (3-Methylellagic acid 2-(4-galactosylglucoside))

3D-SDF for HMDB0041397 (3-Methylellagic acid 2-(4-galactosylglucoside))

PDB for HMDB0041397 (3-Methylellagic acid 2-(4-galactosylglucoside))

3D PDB for HMDB0041397 (3-Methylellagic acid 2-(4-galactosylglucoside))

SMILES for HMDB0041397 (3-Methylellagic acid 2-(4-galactosylglucoside))

INCHI for HMDB0041397 (3-Methylellagic acid 2-(4-galactosylglucoside))

Structure for HMDB0041397 (3-Methylellagic acid 2-(4-galactosylglucoside))

3D Structure for HMDB0041397 (3-Methylellagic acid 2-(4-galactosylglucoside))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra