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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:19:19 UTC

Update Date

2022-03-07 02:55:11 UTC

HMDB ID

HMDB0037079

Secondary Accession Numbers

HMDB37079

Metabolite Identification

Common Name

3-Methylellagic acid 8-rhamnoside

Description

3-Methylellagic acid 8-rhamnoside 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. Based on a literature review very few articles have been published on 3-Methylellagic acid 8-rhamnoside.

Structure

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


  Mrv0541 05061309332D          

 33 37  0  0  0  0            999 V2000
   -3.3000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3000   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -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
    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
    0.8250    0.6039    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
   -1.6500   -2.2539    0.0000 C   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
   -1.6500   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3000   -3.6829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -3.6829    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
    2.0625   -2.9684    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
   -2.0625   -1.5395    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
   -0.8250   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  3  2  0  0  0  0
  7  4  2  0  0  0  0
  8  3  1  0  0  0  0
  9  4  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 11 10  1  0  0  0  0
 12  5  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15  8  2  0  0  0  0
 16  9  2  0  0  0  0
 17 10  2  0  0  0  0
 17 15  1  0  0  0  0
 18 11  2  0  0  0  0
 18 16  1  0  0  0  0
 19  7  1  0  0  0  0
 20  6  1  0  0  0  0
 21 14  1  0  0  0  0
 22  8  1  0  0  0  0
 23  9  1  0  0  0  0
 24 12  1  0  0  0  0
 25 13  1  0  0  0  0
 26 14  1  0  0  0  0
 27 19  2  0  0  0  0
 28 20  2  0  0  0  0
 29  2  1  0  0  0  0
 29 15  1  0  0  0  0
 30  5  1  0  0  0  0
 30 21  1  0  0  0  0
 31 17  1  0  0  0  0
 31 19  1  0  0  0  0
 32 18  1  0  0  0  0
 32 20  1  0  0  0  0
 33 16  1  0  0  0  0
 33 21  1  0  0  0  0
M  END

HMDB0037079
     RDKit          3D
3-Methylellagic acid 8-rhamnoside
 51 55  0  0  0  0  0  0  0  0999 V2000
   -7.1466    0.9448    0.7784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0829    1.8022    0.4830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8084    1.4843    0.9255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3526    1.9209    2.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2106    2.6709    2.9303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0761    1.5775    2.5629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2588    0.8222    1.7576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9795    0.4608    2.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5758    0.8620    3.2476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2218   -0.2601    1.3292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6259   -0.6816    0.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1644   -1.4408   -0.6772 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4355   -1.7703   -0.2621 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5822   -0.9908   -0.5140 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1747   -0.5087    0.6265 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4085    0.0255    0.3829 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5171    1.3040    1.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7116    0.3881   -1.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0982    0.6637   -1.0935 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4462   -0.6961   -2.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6225   -0.2434   -3.0754 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6257   -1.7685   -1.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4481   -2.4837   -0.4054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2717   -1.8747   -1.8985 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5644   -2.6494   -2.7258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5506   -1.5241   -2.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3857   -0.7635   -1.4786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6650   -0.4206   -1.8746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0543   -0.8293   -3.0075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4263    0.3041   -1.0831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9971    0.7173    0.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7395    0.4101    0.5407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8960   -0.3525   -0.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8680    0.8974   -0.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6704    1.2164    1.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7489   -0.0792    0.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9574    3.0243    3.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7080    1.9095    3.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2399   -0.0903   -1.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2579   -0.6194    0.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2622    1.0008    2.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5394    1.7020    1.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7562    2.0507    0.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1753    1.3072   -1.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2635    1.5982   -0.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3456   -1.1382   -2.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1555    0.5919   -2.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075   -2.4967   -1.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9466   -3.1542   -0.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2488   -2.9711   -3.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9195   -1.8493   -3.2287 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
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 12 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 31  3  1  0
 32  7  1  0
 33 11  2  0
 22 14  1  0
 33 27  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  5 37  1  0
  6 38  1  0
 14 39  1  0
 16 40  1  0
 17 41  1  0
 17 42  1  0
 17 43  1  0
 18 44  1  0
 19 45  1  0
 20 46  1  0
 21 47  1  0
 22 48  1  0
 23 49  1  0
 25 50  1  0
 26 51  1  0
M  END


  Mrv0541 05061309332D          

 33 37  0  0  0  0            999 V2000
   -3.3000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3000   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -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
    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
    0.8250    0.6039    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
   -1.6500   -2.2539    0.0000 C   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
   -1.6500   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3000   -3.6829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -3.6829    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
    2.0625   -2.9684    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
   -2.0625   -1.5395    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
   -0.8250   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  3  2  0  0  0  0
  7  4  2  0  0  0  0
  8  3  1  0  0  0  0
  9  4  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 11 10  1  0  0  0  0
 12  5  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15  8  2  0  0  0  0
 16  9  2  0  0  0  0
 17 10  2  0  0  0  0
 17 15  1  0  0  0  0
 18 11  2  0  0  0  0
 18 16  1  0  0  0  0
 19  7  1  0  0  0  0
 20  6  1  0  0  0  0
 21 14  1  0  0  0  0
 22  8  1  0  0  0  0
 23  9  1  0  0  0  0
 24 12  1  0  0  0  0
 25 13  1  0  0  0  0
 26 14  1  0  0  0  0
 27 19  2  0  0  0  0
 28 20  2  0  0  0  0
 29  2  1  0  0  0  0
 29 15  1  0  0  0  0
 30  5  1  0  0  0  0
 30 21  1  0  0  0  0
 31 17  1  0  0  0  0
 31 19  1  0  0  0  0
 32 18  1  0  0  0  0
 32 20  1  0  0  0  0
 33 16  1  0  0  0  0
 33 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037079

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=C2C(=O)OC3=C4C(=CC(O)=C3OC3OC(C)C(O)C(O)C3O)C(=O)OC1=C24

> <INCHI_IDENTIFIER>
InChI=1S/C21H18O12/c1-5-12(24)13(25)14(26)21(30-5)33-16-9(23)4-7-11-10-6(20(28)32-18(11)16)3-8(22)15(29-2)17(10)31-19(7)27/h3-5,12-14,21-26H,1-2H3

> <INCHI_KEY>
UNIJYMVRSKZTJI-UHFFFAOYSA-N

> <FORMULA>
C21H18O12

> <MOLECULAR_WEIGHT>
462.3604

> <EXACT_MASS>
462.07982604

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
42.708010141102406

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6,13-dihydroxy-7-methoxy-14-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-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>
1.05

> <JCHEM_LOGP>
-0.05934165266666658

> <ALOGPS_LOGS>
-2.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.498352301346626

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.802195766510307

> <JCHEM_PKA_STRONGEST_BASIC>
-3.612200399223993

> <JCHEM_POLAR_SURFACE_AREA>
181.43999999999994

> <JCHEM_REFRACTIVITY>
105.69059999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.41e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6,13-dihydroxy-7-methoxy-14-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-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

$$$$

HMDB0037079
     RDKit          3D
3-Methylellagic acid 8-rhamnoside
 51 55  0  0  0  0  0  0  0  0999 V2000
   -7.1466    0.9448    0.7784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0829    1.8022    0.4830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8084    1.4843    0.9255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3526    1.9209    2.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2106    2.6709    2.9303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0761    1.5775    2.5629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2588    0.8222    1.7576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9795    0.4608    2.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5758    0.8620    3.2476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2218   -0.2601    1.3292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6259   -0.6816    0.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1644   -1.4408   -0.6772 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4355   -1.7703   -0.2621 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5822   -0.9908   -0.5140 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1747   -0.5087    0.6265 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4085    0.0255    0.3829 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5171    1.3040    1.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7116    0.3881   -1.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0982    0.6637   -1.0935 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4462   -0.6961   -2.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6225   -0.2434   -3.0754 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6257   -1.7685   -1.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4481   -2.4837   -0.4054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2717   -1.8747   -1.8985 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5644   -2.6494   -2.7258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5506   -1.5241   -2.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3857   -0.7635   -1.4786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6650   -0.4206   -1.8746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0543   -0.8293   -3.0075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4263    0.3041   -1.0831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9971    0.7173    0.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7395    0.4101    0.5407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8960   -0.3525   -0.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8680    0.8974   -0.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6704    1.2164    1.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7489   -0.0792    0.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9574    3.0243    3.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7080    1.9095    3.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2399   -0.0903   -1.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2579   -0.6194    0.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2622    1.0008    2.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5394    1.7020    1.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7562    2.0507    0.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1753    1.3072   -1.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2635    1.5982   -0.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3456   -1.1382   -2.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1555    0.5919   -2.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075   -2.4967   -1.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9466   -3.1542   -0.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2488   -2.9711   -3.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9195   -1.8493   -3.2287 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
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 12 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 31  3  1  0
 32  7  1  0
 33 11  2  0
 22 14  1  0
 33 27  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  5 37  1  0
  6 38  1  0
 14 39  1  0
 16 40  1  0
 17 41  1  0
 17 42  1  0
 17 43  1  0
 18 44  1  0
 19 45  1  0
 20 46  1  0
 21 47  1  0
 22 48  1  0
 23 49  1  0
 25 50  1  0
 26 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      -6.160  -1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.700   1.127   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      -5.390  -2.874   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.850  -2.874   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.770  -0.206   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.160  -1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.540  -1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.080  -1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.540  -1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.160  -4.207   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.390  -5.541   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.850  -5.541   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.390  -0.206   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.770  -2.874   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.850  -0.206   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.770  -2.874   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.540   1.127   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.080  -4.207   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.080  -4.207   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       7.700  -1.540   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -3.080  -1.540   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -7.700  -4.207   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -6.160  -6.875   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -3.080  -6.875   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       0.770   2.461   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       3.850  -5.541   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       6.160   1.127   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -3.850  -2.874   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       3.080   1.127   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       1.540  -4.207   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -1.540  -4.207   0.000  0.00  0.00           O+0
CONECT    1    5                                                            
CONECT    2   29                                                            
CONECT    3    6    8                                                       
CONECT    4    7    9                                                       
CONECT    5    1   12   30                                                  
CONECT    6    3   10   20                                                  
CONECT    7    4   11   19                                                  
CONECT    8    3   15   22                                                  
CONECT    9    4   16   23                                                  
CONECT   10    6   11   17                                                  
CONECT   11    7   10   18                                                  
CONECT   12    5   13   24                                                  
CONECT   13   12   14   25                                                  
CONECT   14   13   21   26                                                  
CONECT   15    8   17   29                                                  
CONECT   16    9   18   33                                                  
CONECT   17   10   15   31                                                  
CONECT   18   11   16   32                                                  
CONECT   19    7   27   31                                                  
CONECT   20    6   28   32                                                  
CONECT   21   14   30   33                                                  
CONECT   22    8                                                            
CONECT   23    9                                                            
CONECT   24   12                                                            
CONECT   25   13                                                            
CONECT   26   14                                                            
CONECT   27   19                                                            
CONECT   28   20                                                            
CONECT   29    2   15                                                       
CONECT   30    5   21                                                       
CONECT   31   17   19                                                       
CONECT   32   18   20                                                       
CONECT   33   16   21                                                       
MASTER        0    0    0    0    0    0    0    0   33    0   74    0
END

COMPND    HMDB0037079
HETATM    1  C1  UNL     1      -7.147   0.945   0.778  1.00  0.00           C  
HETATM    2  O1  UNL     1      -6.083   1.802   0.483  1.00  0.00           O  
HETATM    3  C2  UNL     1      -4.808   1.484   0.925  1.00  0.00           C  
HETATM    4  C3  UNL     1      -4.353   1.921   2.170  1.00  0.00           C  
HETATM    5  O2  UNL     1      -5.211   2.671   2.930  1.00  0.00           O  
HETATM    6  C4  UNL     1      -3.076   1.578   2.563  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.259   0.822   1.758  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.979   0.461   2.117  1.00  0.00           C  
HETATM    9  O3  UNL     1      -0.576   0.862   3.248  1.00  0.00           O  
HETATM   10  O4  UNL     1      -0.222  -0.260   1.329  1.00  0.00           O  
HETATM   11  C7  UNL     1      -0.626  -0.682   0.158  1.00  0.00           C  
HETATM   12  C8  UNL     1       0.164  -1.441  -0.677  1.00  0.00           C  
HETATM   13  O5  UNL     1       1.436  -1.770  -0.262  1.00  0.00           O  
HETATM   14  C9  UNL     1       2.582  -0.991  -0.514  1.00  0.00           C  
HETATM   15  O6  UNL     1       3.175  -0.509   0.626  1.00  0.00           O  
HETATM   16  C10 UNL     1       4.409   0.025   0.383  1.00  0.00           C  
HETATM   17  C11 UNL     1       4.517   1.304   1.217  1.00  0.00           C  
HETATM   18  C12 UNL     1       4.712   0.388  -1.029  1.00  0.00           C  
HETATM   19  O7  UNL     1       6.098   0.664  -1.093  1.00  0.00           O  
HETATM   20  C13 UNL     1       4.446  -0.696  -2.025  1.00  0.00           C  
HETATM   21  O8  UNL     1       3.622  -0.243  -3.075  1.00  0.00           O  
HETATM   22  C14 UNL     1       3.626  -1.769  -1.295  1.00  0.00           C  
HETATM   23  O9  UNL     1       4.448  -2.484  -0.405  1.00  0.00           O  
HETATM   24  C15 UNL     1      -0.272  -1.875  -1.899  1.00  0.00           C  
HETATM   25  O10 UNL     1       0.564  -2.649  -2.726  1.00  0.00           O  
HETATM   26  C16 UNL     1      -1.551  -1.524  -2.279  1.00  0.00           C  
HETATM   27  C17 UNL     1      -2.386  -0.764  -1.479  1.00  0.00           C  
HETATM   28  C18 UNL     1      -3.665  -0.421  -1.875  1.00  0.00           C  
HETATM   29  O11 UNL     1      -4.054  -0.829  -3.007  1.00  0.00           O  
HETATM   30  O12 UNL     1      -4.426   0.304  -1.083  1.00  0.00           O  
HETATM   31  C19 UNL     1      -3.997   0.717   0.092  1.00  0.00           C  
HETATM   32  C20 UNL     1      -2.740   0.410   0.541  1.00  0.00           C  
HETATM   33  C21 UNL     1      -1.896  -0.353  -0.257  1.00  0.00           C  
HETATM   34  H1  UNL     1      -7.868   0.897  -0.075  1.00  0.00           H  
HETATM   35  H2  UNL     1      -7.670   1.216   1.708  1.00  0.00           H  
HETATM   36  H3  UNL     1      -6.749  -0.079   0.929  1.00  0.00           H  
HETATM   37  H4  UNL     1      -4.957   3.024   3.840  1.00  0.00           H  
HETATM   38  H5  UNL     1      -2.708   1.910   3.527  1.00  0.00           H  
HETATM   39  H6  UNL     1       2.240  -0.090  -1.102  1.00  0.00           H  
HETATM   40  H7  UNL     1       5.258  -0.619   0.749  1.00  0.00           H  
HETATM   41  H8  UNL     1       4.262   1.001   2.261  1.00  0.00           H  
HETATM   42  H9  UNL     1       5.539   1.702   1.237  1.00  0.00           H  
HETATM   43  H10 UNL     1       3.756   2.051   0.914  1.00  0.00           H  
HETATM   44  H11 UNL     1       4.175   1.307  -1.372  1.00  0.00           H  
HETATM   45  H12 UNL     1       6.263   1.598  -0.829  1.00  0.00           H  
HETATM   46  H13 UNL     1       5.346  -1.138  -2.474  1.00  0.00           H  
HETATM   47  H14 UNL     1       3.155   0.592  -2.816  1.00  0.00           H  
HETATM   48  H15 UNL     1       3.208  -2.497  -1.987  1.00  0.00           H  
HETATM   49  H16 UNL     1       4.947  -3.154  -0.972  1.00  0.00           H  
HETATM   50  H17 UNL     1       0.249  -2.971  -3.624  1.00  0.00           H  
HETATM   51  H18 UNL     1      -1.919  -1.849  -3.229  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3
CONECT    3    4    4   31
CONECT    4    5    6
CONECT    5   37
CONECT    6    7    7   38
CONECT    7    8   32
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   12   33   33
CONECT   12   13   24   24
CONECT   13   14
CONECT   14   15   22   39
CONECT   15   16
CONECT   16   17   18   40
CONECT   17   41   42   43
CONECT   18   19   20   44
CONECT   19   45
CONECT   20   21   22   46
CONECT   21   47
CONECT   22   23   48
CONECT   23   49
CONECT   24   25   26
CONECT   25   50
CONECT   26   27   27   51
CONECT   27   28   33
CONECT   28   29   29   30
CONECT   30   31
CONECT   31   32   32
CONECT   32   33
END

HMDB0037079
     RDKit          3D
3-Methylellagic acid 8-rhamnoside
 51 55  0  0  0  0  0  0  0  0999 V2000
   -7.1466    0.9448    0.7784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0829    1.8022    0.4830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8084    1.4843    0.9255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3526    1.9209    2.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2106    2.6709    2.9303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0761    1.5775    2.5629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2588    0.8222    1.7576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9795    0.4608    2.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5758    0.8620    3.2476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2218   -0.2601    1.3292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6259   -0.6816    0.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1644   -1.4408   -0.6772 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4355   -1.7703   -0.2621 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5822   -0.9908   -0.5140 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1747   -0.5087    0.6265 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4085    0.0255    0.3829 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5171    1.3040    1.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7116    0.3881   -1.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0982    0.6637   -1.0935 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4462   -0.6961   -2.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6225   -0.2434   -3.0754 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6257   -1.7685   -1.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4481   -2.4837   -0.4054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2717   -1.8747   -1.8985 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5644   -2.6494   -2.7258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5506   -1.5241   -2.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3857   -0.7635   -1.4786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6650   -0.4206   -1.8746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0543   -0.8293   -3.0075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4263    0.3041   -1.0831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9971    0.7173    0.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7395    0.4101    0.5407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8960   -0.3525   -0.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8680    0.8974   -0.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6704    1.2164    1.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7489   -0.0792    0.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9574    3.0243    3.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7080    1.9095    3.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2399   -0.0903   -1.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2579   -0.6194    0.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2622    1.0008    2.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5394    1.7020    1.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7562    2.0507    0.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1753    1.3072   -1.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2635    1.5982   -0.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3456   -1.1382   -2.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1555    0.5919   -2.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075   -2.4967   -1.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9466   -3.1542   -0.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2488   -2.9711   -3.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9195   -1.8493   -3.2287 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
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 12 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 31  3  1  0
 32  7  1  0
 33 11  2  0
 22 14  1  0
 33 27  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  5 37  1  0
  6 38  1  0
 14 39  1  0
 16 40  1  0
 17 41  1  0
 17 42  1  0
 17 43  1  0
 18 44  1  0
 19 45  1  0
 20 46  1  0
 21 47  1  0
 22 48  1  0
 23 49  1  0
 25 50  1  0
 26 51  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
3-Methylellagate 8-rhamnoside	Generator

Chemical Formula

C₂₁H₁₈O₁₂

Average Molecular Weight

462.3604

Monoisotopic Molecular Weight

462.07982604

IUPAC Name

6,13-dihydroxy-7-methoxy-14-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-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

6,13-dihydroxy-7-methoxy-14-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=C2C(=O)OC3=C4C(=CC(O)=C3OC3OC(C)C(O)C(O)C3O)C(=O)OC1=C24

InChI Identifier

InChI=1S/C21H18O12/c1-5-12(24)13(25)14(26)21(30-5)33-16-9(23)4-7-11-10-6(20(28)32-18(11)16)3-8(22)15(29-2)17(10)31-19(7)27/h3-5,12-14,21-26H,1-2H3

InChI Key

UNIJYMVRSKZTJI-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
Hexose monosaccharide
Isocoumarin
O-glycosyl compound
Glycosyl compound
Coumarin
Benzopyran
1-benzopyran
2-benzopyran
Anisole
Pyranone
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Pyran
Oxane
Monosaccharide
Benzenoid
Heteroaromatic compound
Secondary alcohol
Lactone
Acetal
Oxacycle
Organoheterocyclic compound
Ether
Polyol
Hydrocarbon derivative
Alcohol
Organic oxygen compound
Organic oxide
Organooxygen 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: HMDB0037079)
Cytoplasm (HMDB: HMDB0037079)

Source

Exogenous

Exogenous (HMDB: HMDB0037079)

Food

Food (HMDB: HMDB0037079)

Endogenous

Plant

Plant (HMDB: HMDB0037079)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0037079)

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	2.41 g/L	ALOGPS
logP	1.05	ALOGPS
logP	-0.059	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	5.8	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	181.44 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	105.69 m³·mol⁻¹	ChemAxon
Polarizability	42.71 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	203.183	31661259
DarkChem	[M-H]-	202.036	31661259
DeepCCS	[M-2H]-	235.611	30932474
DeepCCS	[M+Na]+	211.177	30932474
AllCCS	[M+H]+	200.9	32859911
AllCCS	[M+H-H2O]+	198.7	32859911
AllCCS	[M+NH4]+	203.0	32859911
AllCCS	[M+Na]+	203.6	32859911
AllCCS	[M-H]-	200.4	32859911
AllCCS	[M+Na-2H]-	200.5	32859911
AllCCS	[M+HCOO]-	200.8	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	4.29 minutes	32390414
Predicted by Siyang on May 30, 2022	11.5206 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.3 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1957.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	230.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	80.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	168.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	60.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	306.6 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	326.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	730.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	631.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	231.6 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1390.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	203.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	238.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	623.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	591.6 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	383.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-Methylellagic acid 8-rhamnoside	COC1=C(O)C=C2C(=O)OC3=C4C(=CC(O)=C3OC3OC(C)C(O)C(O)C3O)C(=O)OC1=C24	5376.8	Standard polar	33892256
3-Methylellagic acid 8-rhamnoside	COC1=C(O)C=C2C(=O)OC3=C4C(=CC(O)=C3OC3OC(C)C(O)C(O)C3O)C(=O)OC1=C24	3764.4	Standard non polar	33892256
3-Methylellagic acid 8-rhamnoside	COC1=C(O)C=C2C(=O)OC3=C4C(=CC(O)=C3OC3OC(C)C(O)C(O)C3O)C(=O)OC1=C24	4343.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-Methylellagic acid 8-rhamnoside,1TMS,isomer #1	COC1=C(O[Si](C)(C)C)C=C2C(=O)OC3=C4C(=CC(O)=C3OC3OC(C)C(O)C(O)C3O)C(=O)OC1=C24	4161.3	Semi standard non polar	33892256
3-Methylellagic acid 8-rhamnoside,1TMS,isomer #2	COC1=C(O)C=C2C(=O)OC3=C4C(=CC(O[Si](C)(C)C)=C3OC3OC(C)C(O)C(O)C3O)C(=O)OC1=C24	4162.1	Semi standard non polar	33892256
3-Methylellagic acid 8-rhamnoside,1TMS,isomer #3	COC1=C(O)C=C2C(=O)OC3=C4C(=CC(O)=C3OC3OC(C)C(O[Si](C)(C)C)C(O)C3O)C(=O)OC1=C24	4162.4	Semi standard non polar	33892256
3-Methylellagic acid 8-rhamnoside,1TMS,isomer #4	COC1=C(O)C=C2C(=O)OC3=C4C(=CC(O)=C3OC3OC(C)C(O)C(O[Si](C)(C)C)C3O)C(=O)OC1=C24	4149.4	Semi standard non polar	33892256
3-Methylellagic acid 8-rhamnoside,1TMS,isomer #5	COC1=C(O)C=C2C(=O)OC3=C4C(=CC(O)=C3OC3OC(C)C(O)C(O)C3O[Si](C)(C)C)C(=O)OC1=C24	4124.1	Semi standard non polar	33892256
3-Methylellagic acid 8-rhamnoside,2TMS,isomer #1	COC1=C(O[Si](C)(C)C)C=C2C(=O)OC3=C4C(=CC(O)=C3OC3OC(C)C(O[Si](C)(C)C)C(O)C3O)C(=O)OC1=C24	4073.8	Semi standard non polar	33892256
3-Methylellagic acid 8-rhamnoside,2TMS,isomer #10	COC1=C(O)C=C2C(=O)OC3=C4C(=CC(O)=C3OC3OC(C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)OC1=C24	4085.4	Semi standard non polar	33892256
3-Methylellagic acid 8-rhamnoside,2TMS,isomer #2	COC1=C(O[Si](C)(C)C)C=C2C(=O)OC3=C4C(=CC(O)=C3OC3OC(C)C(O)C(O[Si](C)(C)C)C3O)C(=O)OC1=C24	4077.8	Semi standard non polar	33892256
3-Methylellagic acid 8-rhamnoside,2TMS,isomer #3	COC1=C(O[Si](C)(C)C)C=C2C(=O)OC3=C4C(=CC(O)=C3OC3OC(C)C(O)C(O)C3O[Si](C)(C)C)C(=O)OC1=C24	4032.6	Semi standard non polar	33892256
3-Methylellagic acid 8-rhamnoside,2TMS,isomer #4	COC1=C(O[Si](C)(C)C)C=C2C(=O)OC3=C4C(=CC(O[Si](C)(C)C)=C3OC3OC(C)C(O)C(O)C3O)C(=O)OC1=C24	4075.1	Semi standard non polar	33892256
3-Methylellagic acid 8-rhamnoside,2TMS,isomer #5	COC1=C(O)C=C2C(=O)OC3=C4C(=CC(O[Si](C)(C)C)=C3OC3OC(C)C(O[Si](C)(C)C)C(O)C3O)C(=O)OC1=C24	4075.2	Semi standard non polar	33892256
3-Methylellagic acid 8-rhamnoside,2TMS,isomer #6	COC1=C(O)C=C2C(=O)OC3=C4C(=CC(O[Si](C)(C)C)=C3OC3OC(C)C(O)C(O[Si](C)(C)C)C3O)C(=O)OC1=C24	4079.8	Semi standard non polar	33892256
3-Methylellagic acid 8-rhamnoside,2TMS,isomer #7	COC1=C(O)C=C2C(=O)OC3=C4C(=CC(O[Si](C)(C)C)=C3OC3OC(C)C(O)C(O)C3O[Si](C)(C)C)C(=O)OC1=C24	4035.6	Semi standard non polar	33892256
3-Methylellagic acid 8-rhamnoside,2TMS,isomer #8	COC1=C(O)C=C2C(=O)OC3=C4C(=CC(O)=C3OC3OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)OC1=C24	4105.5	Semi standard non polar	33892256
3-Methylellagic acid 8-rhamnoside,2TMS,isomer #9	COC1=C(O)C=C2C(=O)OC3=C4C(=CC(O)=C3OC3OC(C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)OC1=C24	4087.9	Semi standard non polar	33892256
3-Methylellagic acid 8-rhamnoside,3TMS,isomer #1	COC1=C(O[Si](C)(C)C)C=C2C(=O)OC3=C4C(=CC(O)=C3OC3OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)OC1=C24	3967.2	Semi standard non polar	33892256
3-Methylellagic acid 8-rhamnoside,3TMS,isomer #10	COC1=C(O)C=C2C(=O)OC3=C4C(=CC(O)=C3OC3OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)OC1=C24	4000.5	Semi standard non polar	33892256
3-Methylellagic acid 8-rhamnoside,3TMS,isomer #2	COC1=C(O[Si](C)(C)C)C=C2C(=O)OC3=C4C(=CC(O)=C3OC3OC(C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)OC1=C24	3973.7	Semi standard non polar	33892256
3-Methylellagic acid 8-rhamnoside,3TMS,isomer #3	COC1=C(O[Si](C)(C)C)C=C2C(=O)OC3=C4C(=CC(O[Si](C)(C)C)=C3OC3OC(C)C(O[Si](C)(C)C)C(O)C3O)C(=O)OC1=C24	3981.3	Semi standard non polar	33892256
3-Methylellagic acid 8-rhamnoside,3TMS,isomer #4	COC1=C(O[Si](C)(C)C)C=C2C(=O)OC3=C4C(=CC(O)=C3OC3OC(C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)OC1=C24	3969.2	Semi standard non polar	33892256
3-Methylellagic acid 8-rhamnoside,3TMS,isomer #5	COC1=C(O[Si](C)(C)C)C=C2C(=O)OC3=C4C(=CC(O[Si](C)(C)C)=C3OC3OC(C)C(O)C(O[Si](C)(C)C)C3O)C(=O)OC1=C24	3977.5	Semi standard non polar	33892256
3-Methylellagic acid 8-rhamnoside,3TMS,isomer #6	COC1=C(O[Si](C)(C)C)C=C2C(=O)OC3=C4C(=CC(O[Si](C)(C)C)=C3OC3OC(C)C(O)C(O)C3O[Si](C)(C)C)C(=O)OC1=C24	3949.5	Semi standard non polar	33892256
3-Methylellagic acid 8-rhamnoside,3TMS,isomer #7	COC1=C(O)C=C2C(=O)OC3=C4C(=CC(O[Si](C)(C)C)=C3OC3OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)OC1=C24	3974.3	Semi standard non polar	33892256
3-Methylellagic acid 8-rhamnoside,3TMS,isomer #8	COC1=C(O)C=C2C(=O)OC3=C4C(=CC(O[Si](C)(C)C)=C3OC3OC(C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)OC1=C24	3981.8	Semi standard non polar	33892256
3-Methylellagic acid 8-rhamnoside,3TMS,isomer #9	COC1=C(O)C=C2C(=O)OC3=C4C(=CC(O[Si](C)(C)C)=C3OC3OC(C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)OC1=C24	3973.1	Semi standard non polar	33892256
3-Methylellagic acid 8-rhamnoside,4TMS,isomer #1	COC1=C(O[Si](C)(C)C)C=C2C(=O)OC3=C4C(=CC(O)=C3OC3OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)OC1=C24	3846.8	Semi standard non polar	33892256
3-Methylellagic acid 8-rhamnoside,4TMS,isomer #2	COC1=C(O[Si](C)(C)C)C=C2C(=O)OC3=C4C(=CC(O[Si](C)(C)C)=C3OC3OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)OC1=C24	3829.5	Semi standard non polar	33892256
3-Methylellagic acid 8-rhamnoside,4TMS,isomer #3	COC1=C(O[Si](C)(C)C)C=C2C(=O)OC3=C4C(=CC(O[Si](C)(C)C)=C3OC3OC(C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)OC1=C24	3842.2	Semi standard non polar	33892256
3-Methylellagic acid 8-rhamnoside,4TMS,isomer #4	COC1=C(O[Si](C)(C)C)C=C2C(=O)OC3=C4C(=CC(O[Si](C)(C)C)=C3OC3OC(C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)OC1=C24	3834.5	Semi standard non polar	33892256
3-Methylellagic acid 8-rhamnoside,4TMS,isomer #5	COC1=C(O)C=C2C(=O)OC3=C4C(=CC(O[Si](C)(C)C)=C3OC3OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)OC1=C24	3845.6	Semi standard non polar	33892256
3-Methylellagic acid 8-rhamnoside,5TMS,isomer #1	COC1=C(O[Si](C)(C)C)C=C2C(=O)OC3=C4C(=CC(O[Si](C)(C)C)=C3OC3OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)OC1=C24	3739.3	Semi standard non polar	33892256
3-Methylellagic acid 8-rhamnoside,1TBDMS,isomer #1	COC1=C(O[Si](C)(C)C(C)(C)C)C=C2C(=O)OC3=C4C(=CC(O)=C3OC3OC(C)C(O)C(O)C3O)C(=O)OC1=C24	4356.8	Semi standard non polar	33892256
3-Methylellagic acid 8-rhamnoside,1TBDMS,isomer #2	COC1=C(O)C=C2C(=O)OC3=C4C(=CC(O[Si](C)(C)C(C)(C)C)=C3OC3OC(C)C(O)C(O)C3O)C(=O)OC1=C24	4361.2	Semi standard non polar	33892256
3-Methylellagic acid 8-rhamnoside,1TBDMS,isomer #3	COC1=C(O)C=C2C(=O)OC3=C4C(=CC(O)=C3OC3OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(=O)OC1=C24	4406.3	Semi standard non polar	33892256
3-Methylellagic acid 8-rhamnoside,1TBDMS,isomer #4	COC1=C(O)C=C2C(=O)OC3=C4C(=CC(O)=C3OC3OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)OC1=C24	4403.0	Semi standard non polar	33892256
3-Methylellagic acid 8-rhamnoside,1TBDMS,isomer #5	COC1=C(O)C=C2C(=O)OC3=C4C(=CC(O)=C3OC3OC(C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)OC1=C24	4363.5	Semi standard non polar	33892256
3-Methylellagic acid 8-rhamnoside,2TBDMS,isomer #1	COC1=C(O[Si](C)(C)C(C)(C)C)C=C2C(=O)OC3=C4C(=CC(O)=C3OC3OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(=O)OC1=C24	4513.4	Semi standard non polar	33892256
3-Methylellagic acid 8-rhamnoside,2TBDMS,isomer #10	COC1=C(O)C=C2C(=O)OC3=C4C(=CC(O)=C3OC3OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C(=O)OC1=C24	4586.7	Semi standard non polar	33892256
3-Methylellagic acid 8-rhamnoside,2TBDMS,isomer #2	COC1=C(O[Si](C)(C)C(C)(C)C)C=C2C(=O)OC3=C4C(=CC(O)=C3OC3OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)OC1=C24	4533.2	Semi standard non polar	33892256
3-Methylellagic acid 8-rhamnoside,2TBDMS,isomer #3	COC1=C(O[Si](C)(C)C(C)(C)C)C=C2C(=O)OC3=C4C(=CC(O)=C3OC3OC(C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)OC1=C24	4462.6	Semi standard non polar	33892256
3-Methylellagic acid 8-rhamnoside,2TBDMS,isomer #4	COC1=C(O[Si](C)(C)C(C)(C)C)C=C2C(=O)OC3=C4C(=CC(O[Si](C)(C)C(C)(C)C)=C3OC3OC(C)C(O)C(O)C3O)C(=O)OC1=C24	4452.0	Semi standard non polar	33892256
3-Methylellagic acid 8-rhamnoside,2TBDMS,isomer #5	COC1=C(O)C=C2C(=O)OC3=C4C(=CC(O[Si](C)(C)C(C)(C)C)=C3OC3OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(=O)OC1=C24	4520.5	Semi standard non polar	33892256
3-Methylellagic acid 8-rhamnoside,2TBDMS,isomer #6	COC1=C(O)C=C2C(=O)OC3=C4C(=CC(O[Si](C)(C)C(C)(C)C)=C3OC3OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)OC1=C24	4541.3	Semi standard non polar	33892256
3-Methylellagic acid 8-rhamnoside,2TBDMS,isomer #7	COC1=C(O)C=C2C(=O)OC3=C4C(=CC(O[Si](C)(C)C(C)(C)C)=C3OC3OC(C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)OC1=C24	4466.1	Semi standard non polar	33892256
3-Methylellagic acid 8-rhamnoside,2TBDMS,isomer #8	COC1=C(O)C=C2C(=O)OC3=C4C(=CC(O)=C3OC3OC(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)OC1=C24	4611.5	Semi standard non polar	33892256
3-Methylellagic acid 8-rhamnoside,2TBDMS,isomer #9	COC1=C(O)C=C2C(=O)OC3=C4C(=CC(O)=C3OC3OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)OC1=C24	4580.4	Semi standard non polar	33892256
3-Methylellagic acid 8-rhamnoside,3TBDMS,isomer #1	COC1=C(O[Si](C)(C)C(C)(C)C)C=C2C(=O)OC3=C4C(=CC(O)=C3OC3OC(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)OC1=C24	4641.7	Semi standard non polar	33892256
3-Methylellagic acid 8-rhamnoside,3TBDMS,isomer #10	COC1=C(O)C=C2C(=O)OC3=C4C(=CC(O)=C3OC3OC(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C(=O)OC1=C24	4715.0	Semi standard non polar	33892256
3-Methylellagic acid 8-rhamnoside,3TBDMS,isomer #2	COC1=C(O[Si](C)(C)C(C)(C)C)C=C2C(=O)OC3=C4C(=CC(O)=C3OC3OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)OC1=C24	4605.9	Semi standard non polar	33892256
3-Methylellagic acid 8-rhamnoside,3TBDMS,isomer #3	COC1=C(O[Si](C)(C)C(C)(C)C)C=C2C(=O)OC3=C4C(=CC(O[Si](C)(C)C(C)(C)C)=C3OC3OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(=O)OC1=C24	4576.5	Semi standard non polar	33892256
3-Methylellagic acid 8-rhamnoside,3TBDMS,isomer #4	COC1=C(O[Si](C)(C)C(C)(C)C)C=C2C(=O)OC3=C4C(=CC(O)=C3OC3OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C(=O)OC1=C24	4605.3	Semi standard non polar	33892256
3-Methylellagic acid 8-rhamnoside,3TBDMS,isomer #5	COC1=C(O[Si](C)(C)C(C)(C)C)C=C2C(=O)OC3=C4C(=CC(O[Si](C)(C)C(C)(C)C)=C3OC3OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)OC1=C24	4579.8	Semi standard non polar	33892256
3-Methylellagic acid 8-rhamnoside,3TBDMS,isomer #6	COC1=C(O[Si](C)(C)C(C)(C)C)C=C2C(=O)OC3=C4C(=CC(O[Si](C)(C)C(C)(C)C)=C3OC3OC(C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)OC1=C24	4526.7	Semi standard non polar	33892256
3-Methylellagic acid 8-rhamnoside,3TBDMS,isomer #7	COC1=C(O)C=C2C(=O)OC3=C4C(=CC(O[Si](C)(C)C(C)(C)C)=C3OC3OC(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)OC1=C24	4653.1	Semi standard non polar	33892256
3-Methylellagic acid 8-rhamnoside,3TBDMS,isomer #8	COC1=C(O)C=C2C(=O)OC3=C4C(=CC(O[Si](C)(C)C(C)(C)C)=C3OC3OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)OC1=C24	4620.1	Semi standard non polar	33892256
3-Methylellagic acid 8-rhamnoside,3TBDMS,isomer #9	COC1=C(O)C=C2C(=O)OC3=C4C(=CC(O[Si](C)(C)C(C)(C)C)=C3OC3OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C(=O)OC1=C24	4617.3	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 8-rhamnoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a6s-9101400000-d59114488cd2ac784b53	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Methylellagic acid 8-rhamnoside GC-MS (3 TMS) - 70eV, Positive	splash10-03di-4450009000-c8bafcd0c86898c6c1cf	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Methylellagic acid 8-rhamnoside 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-Methylellagic acid 8-rhamnoside 10V, Positive-QTOF	splash10-02ta-0129700000-37cebfb69ffb7e7207fd	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methylellagic acid 8-rhamnoside 20V, Positive-QTOF	splash10-014i-0129000000-098f93a26e0a2cea9440	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methylellagic acid 8-rhamnoside 40V, Positive-QTOF	splash10-0uy1-2197000000-aa4964b42dd7b3b7b36c	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methylellagic acid 8-rhamnoside 10V, Negative-QTOF	splash10-03xr-1123900000-9e0913f998f4e09a6199	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methylellagic acid 8-rhamnoside 20V, Negative-QTOF	splash10-01ba-2296300000-5e04e59a534fe983ff88	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methylellagic acid 8-rhamnoside 40V, Negative-QTOF	splash10-00di-3092000000-05025a91713725cdff59	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methylellagic acid 8-rhamnoside 10V, Positive-QTOF	splash10-014i-0009000000-4ec2f67464aa53464f13	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methylellagic acid 8-rhamnoside 20V, Positive-QTOF	splash10-014i-0019000000-c4e5f67dad5ea4f02af6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methylellagic acid 8-rhamnoside 40V, Positive-QTOF	splash10-014i-4119000000-f757ef8d14216d203764	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methylellagic acid 8-rhamnoside 10V, Negative-QTOF	splash10-03di-0012900000-0876a27e4e01d19bdd10	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methylellagic acid 8-rhamnoside 20V, Negative-QTOF	splash10-03xu-0308900000-362e379f65447c187180	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methylellagic acid 8-rhamnoside 40V, Negative-QTOF	splash10-001d-0090000000-aa40014c55ad58cd7f05	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB016067

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

73157208

PDB ID

Not Available

ChEBI ID

191529

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 8-rhamnoside (HMDB0037079)

MOL for HMDB0037079 (3-Methylellagic acid 8-rhamnoside)

3D MOL for HMDB0037079 (3-Methylellagic acid 8-rhamnoside)

3D SDF for HMDB0037079 (3-Methylellagic acid 8-rhamnoside)

3D-SDF for HMDB0037079 (3-Methylellagic acid 8-rhamnoside)

PDB for HMDB0037079 (3-Methylellagic acid 8-rhamnoside)

3D PDB for HMDB0037079 (3-Methylellagic acid 8-rhamnoside)

SMILES for HMDB0037079 (3-Methylellagic acid 8-rhamnoside)

INCHI for HMDB0037079 (3-Methylellagic acid 8-rhamnoside)

Structure for HMDB0037079 (3-Methylellagic acid 8-rhamnoside)

3D Structure for HMDB0037079 (3-Methylellagic acid 8-rhamnoside)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra