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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:32:04 UTC

Update Date

2022-03-07 02:54:54 UTC

HMDB ID

HMDB0036398

Secondary Accession Numbers

HMDB36398

Metabolite Identification

Common Name

Rumexoside

Description

Rumexoside belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. Rumexoside has been detected, but not quantified in, herbs and spices. This could make rumexoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Rumexoside.

Structure

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


  Mrv0541 05061309072D          

 30 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  7  3  2  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
  9  4  2  0  0  0  0
 10  4  1  0  0  0  0
 10  5  2  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
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 14 11  2  0  0  0  0
 15 12  1  0  0  0  0
 16 13  2  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 17  1  0  0  0  0
 19 10  1  0  0  0  0
 20 18  1  0  0  0  0
 21  6  1  0  0  0  0
 22  8  2  0  0  0  0
 23 15  1  0  0  0  0
 24 16  1  0  0  0  0
 25 17  1  0  0  0  0
 26 18  1  0  0  0  0
 27 19  2  0  0  0  0
 28 19  1  0  0  0  0
 29 11  1  0  0  0  0
 29 20  1  0  0  0  0
 30 12  1  0  0  0  0
 30 20  1  0  0  0  0
M  END

HMDB0036398
     RDKit          3D
Rumexoside
 52 54  0  0  0  0  0  0  0  0999 V2000
    4.1553    4.0769    0.3693 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9999    3.1708    0.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8343    3.7225    0.4649 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0348    1.7442    0.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1868    1.0335    0.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5470    1.6380    0.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1305   -0.3612   -0.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9165   -1.0008   -0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8933   -2.3969   -0.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7220   -3.0867   -0.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6987   -4.5494   -0.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7632   -5.1759   -0.3958 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4832   -5.1989   -0.2835 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5572   -2.3737   -0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5312   -1.0097    0.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6179   -0.2700    0.2204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9304   -0.7237    0.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6295   -0.1298   -0.8085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4927    0.8514   -0.3904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9935    1.5820   -1.6289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6544    0.7585   -2.5065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6322    0.2045    0.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3714   -0.6551   -0.4669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0036   -0.5751    1.5127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1602   -1.9492    1.2185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5278   -0.3190    1.5881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9878   -1.2003    2.5359 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7362   -0.3284    0.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7934    1.0709    0.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5828    1.6626    0.3360 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7170    5.1422    0.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6300    4.1902    1.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8785    3.9803   -0.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7733    1.9915   -0.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7517    2.3077    0.9215 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3042    0.7945    0.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0643   -0.9335   -0.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8217   -2.9509   -0.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3058   -5.8942   -0.9899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3895   -2.9062   -0.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0817   -1.8030    0.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0515    1.6143    0.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5857    2.4809   -1.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0866    1.9839   -2.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6511    0.8616   -2.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3321    0.9560    0.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3130   -0.7164   -0.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5337   -0.4034    2.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1333   -2.0785    0.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2494    0.6878    1.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5392   -2.0005    2.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1356    2.4837    0.4330 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 10 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 15 28  1  0
 28 29  2  0
 29 30  1  0
 29  4  1  0
 28  8  1  0
 26 17  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  6 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  0
  9 38  1  0
 13 39  1  0
 14 40  1  0
 17 41  1  0
 19 42  1  0
 20 43  1  0
 20 44  1  0
 21 45  1  0
 22 46  1  0
 23 47  1  0
 24 48  1  0
 25 49  1  0
 26 50  1  0
 27 51  1  0
 30 52  1  0
M  END


  Mrv0541 05061309072D          

 30 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  7  3  2  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
  9  4  2  0  0  0  0
 10  4  1  0  0  0  0
 10  5  2  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
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 14 11  2  0  0  0  0
 15 12  1  0  0  0  0
 16 13  2  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 17  1  0  0  0  0
 19 10  1  0  0  0  0
 20 18  1  0  0  0  0
 21  6  1  0  0  0  0
 22  8  2  0  0  0  0
 23 15  1  0  0  0  0
 24 16  1  0  0  0  0
 25 17  1  0  0  0  0
 26 18  1  0  0  0  0
 27 19  2  0  0  0  0
 28 19  1  0  0  0  0
 29 11  1  0  0  0  0
 29 20  1  0  0  0  0
 30 12  1  0  0  0  0
 30 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036398

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)C1=C(O)C2=C(OC3OC(CO)C(O)C(O)C3O)C=C(C=C2C=C1C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H22O10/c1-7-3-9-4-10(19(27)28)5-11(14(9)16(24)13(7)8(2)22)29-20-18(26)17(25)15(23)12(6-21)30-20/h3-5,12,15,17-18,20-21,23-26H,6H2,1-2H3,(H,27,28)

> <INCHI_KEY>
GPYNRGVKMWCYIE-UHFFFAOYSA-N

> <FORMULA>
C20H22O10

> <MOLECULAR_WEIGHT>
422.3827

> <EXACT_MASS>
422.121296924

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
41.24229639794629

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-acetyl-5-hydroxy-7-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}naphthalene-2-carboxylic acid

> <ALOGPS_LOGP>
0.14

> <JCHEM_LOGP>
0.46617565200000044

> <ALOGPS_LOGS>
-2.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.550797416320147

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7363721129485117

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092346236758

> <JCHEM_POLAR_SURFACE_AREA>
173.98

> <JCHEM_REFRACTIVITY>
101.31459999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.30e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-acetyl-5-hydroxy-7-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}naphthalene-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036398
     RDKit          3D
Rumexoside
 52 54  0  0  0  0  0  0  0  0999 V2000
    4.1553    4.0769    0.3693 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9999    3.1708    0.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8343    3.7225    0.4649 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0348    1.7442    0.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1868    1.0335    0.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5470    1.6380    0.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1305   -0.3612   -0.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9165   -1.0008   -0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8933   -2.3969   -0.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7220   -3.0867   -0.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6987   -4.5494   -0.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7632   -5.1759   -0.3958 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4832   -5.1989   -0.2835 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5572   -2.3737   -0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5312   -1.0097    0.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6179   -0.2700    0.2204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9304   -0.7237    0.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6295   -0.1298   -0.8085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4927    0.8514   -0.3904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9935    1.5820   -1.6289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6544    0.7585   -2.5065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6322    0.2045    0.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3714   -0.6551   -0.4669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0036   -0.5751    1.5127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1602   -1.9492    1.2185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5278   -0.3190    1.5881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9878   -1.2003    2.5359 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7362   -0.3284    0.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7934    1.0709    0.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5828    1.6626    0.3360 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7170    5.1422    0.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6300    4.1902    1.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8785    3.9803   -0.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7733    1.9915   -0.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7517    2.3077    0.9215 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3042    0.7945    0.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0643   -0.9335   -0.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8217   -2.9509   -0.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3058   -5.8942   -0.9899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3895   -2.9062   -0.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0817   -1.8030    0.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0515    1.6143    0.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5857    2.4809   -1.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0866    1.9839   -2.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6511    0.8616   -2.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3321    0.9560    0.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3130   -0.7164   -0.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5337   -0.4034    2.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1333   -2.0785    0.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2494    0.6878    1.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5392   -2.0005    2.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1356    2.4837    0.4330 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 10 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 15 28  1  0
 28 29  2  0
 29 30  1  0
 29  4  1  0
 28  8  1  0
 26 17  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  6 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  0
  9 38  1  0
 13 39  1  0
 14 40  1  0
 17 41  1  0
 19 42  1  0
 20 43  1  0
 20 44  1  0
 21 45  1  0
 22 46  1  0
 23 47  1  0
 24 48  1  0
 25 49  1  0
 26 50  1  0
 27 51  1  0
 30 52  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       9.336 -10.010   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      10.669  -7.700   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      10.669  -4.620   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       8.002   1.540   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       6.668  -6.930   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2    8                                                            
CONECT    3    7    9                                                       
CONECT    4    9   10                                                       
CONECT    5   10   11                                                       
CONECT    6   12   21                                                       
CONECT    7    1    3   13                                                  
CONECT    8    2   13   22                                                  
CONECT    9    3    4   14                                                  
CONECT   10    4    5   19                                                  
CONECT   11    5   14   29                                                  
CONECT   12    6   15   30                                                  
CONECT   13    7    8   16                                                  
CONECT   14    9   11   16                                                  
CONECT   15   12   17   23                                                  
CONECT   16   13   14   24                                                  
CONECT   17   15   18   25                                                  
CONECT   18   17   20   26                                                  
CONECT   19   10   27   28                                                  
CONECT   20   18   29   30                                                  
CONECT   21    6                                                            
CONECT   22    8                                                            
CONECT   23   15                                                            
CONECT   24   16                                                            
CONECT   25   17                                                            
CONECT   26   18                                                            
CONECT   27   19                                                            
CONECT   28   19                                                            
CONECT   29   11   20                                                       
CONECT   30   12   20                                                       
MASTER        0    0    0    0    0    0    0    0   30    0   64    0
END

COMPND    HMDB0036398
HETATM    1  C1  UNL     1       4.155   4.077   0.369  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.000   3.171   0.351  1.00  0.00           C  
HETATM    3  O1  UNL     1       1.834   3.723   0.465  1.00  0.00           O  
HETATM    4  C3  UNL     1       3.035   1.744   0.220  1.00  0.00           C  
HETATM    5  C4  UNL     1       4.187   1.034   0.098  1.00  0.00           C  
HETATM    6  C5  UNL     1       5.547   1.638   0.092  1.00  0.00           C  
HETATM    7  C6  UNL     1       4.131  -0.361  -0.026  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.917  -1.001  -0.023  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.893  -2.397  -0.149  1.00  0.00           C  
HETATM   10  C9  UNL     1       1.722  -3.087  -0.153  1.00  0.00           C  
HETATM   11  C10 UNL     1       1.699  -4.549  -0.285  1.00  0.00           C  
HETATM   12  O2  UNL     1       2.763  -5.176  -0.396  1.00  0.00           O  
HETATM   13  O3  UNL     1       0.483  -5.199  -0.284  1.00  0.00           O  
HETATM   14  C11 UNL     1       0.557  -2.374  -0.030  1.00  0.00           C  
HETATM   15  C12 UNL     1       0.531  -1.010   0.095  1.00  0.00           C  
HETATM   16  O4  UNL     1      -0.618  -0.270   0.220  1.00  0.00           O  
HETATM   17  C13 UNL     1      -1.930  -0.724   0.245  1.00  0.00           C  
HETATM   18  O5  UNL     1      -2.630  -0.130  -0.809  1.00  0.00           O  
HETATM   19  C14 UNL     1      -3.493   0.851  -0.390  1.00  0.00           C  
HETATM   20  C15 UNL     1      -3.994   1.582  -1.629  1.00  0.00           C  
HETATM   21  O6  UNL     1      -4.654   0.758  -2.506  1.00  0.00           O  
HETATM   22  C16 UNL     1      -4.632   0.204   0.363  1.00  0.00           C  
HETATM   23  O7  UNL     1      -5.371  -0.655  -0.467  1.00  0.00           O  
HETATM   24  C17 UNL     1      -4.004  -0.575   1.513  1.00  0.00           C  
HETATM   25  O8  UNL     1      -4.160  -1.949   1.218  1.00  0.00           O  
HETATM   26  C18 UNL     1      -2.528  -0.319   1.588  1.00  0.00           C  
HETATM   27  O9  UNL     1      -1.988  -1.200   2.536  1.00  0.00           O  
HETATM   28  C19 UNL     1       1.736  -0.328   0.097  1.00  0.00           C  
HETATM   29  C20 UNL     1       1.793   1.071   0.221  1.00  0.00           C  
HETATM   30  O10 UNL     1       0.583   1.663   0.336  1.00  0.00           O  
HETATM   31  H1  UNL     1       3.717   5.142   0.176  1.00  0.00           H  
HETATM   32  H2  UNL     1       4.630   4.190   1.375  1.00  0.00           H  
HETATM   33  H3  UNL     1       4.879   3.980  -0.428  1.00  0.00           H  
HETATM   34  H4  UNL     1       5.773   1.992  -0.928  1.00  0.00           H  
HETATM   35  H5  UNL     1       5.752   2.308   0.922  1.00  0.00           H  
HETATM   36  H6  UNL     1       6.304   0.795   0.256  1.00  0.00           H  
HETATM   37  H7  UNL     1       5.064  -0.933  -0.126  1.00  0.00           H  
HETATM   38  H8  UNL     1       3.822  -2.951  -0.246  1.00  0.00           H  
HETATM   39  H9  UNL     1       0.306  -5.894  -0.990  1.00  0.00           H  
HETATM   40  H10 UNL     1      -0.390  -2.906  -0.031  1.00  0.00           H  
HETATM   41  H11 UNL     1      -2.082  -1.803   0.154  1.00  0.00           H  
HETATM   42  H12 UNL     1      -3.052   1.614   0.265  1.00  0.00           H  
HETATM   43  H13 UNL     1      -4.586   2.481  -1.325  1.00  0.00           H  
HETATM   44  H14 UNL     1      -3.087   1.984  -2.134  1.00  0.00           H  
HETATM   45  H15 UNL     1      -5.651   0.862  -2.453  1.00  0.00           H  
HETATM   46  H16 UNL     1      -5.332   0.956   0.781  1.00  0.00           H  
HETATM   47  H17 UNL     1      -6.313  -0.716  -0.209  1.00  0.00           H  
HETATM   48  H18 UNL     1      -4.534  -0.403   2.469  1.00  0.00           H  
HETATM   49  H19 UNL     1      -4.133  -2.078   0.223  1.00  0.00           H  
HETATM   50  H20 UNL     1      -2.249   0.688   1.895  1.00  0.00           H  
HETATM   51  H21 UNL     1      -2.539  -2.001   2.661  1.00  0.00           H  
HETATM   52  H22 UNL     1       0.136   2.484   0.433  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3    3    4
CONECT    4    5    5   29
CONECT    5    6    7
CONECT    6   34   35   36
CONECT    7    8    8   37
CONECT    8    9   28
CONECT    9   10   10   38
CONECT   10   11   14
CONECT   11   12   12   13
CONECT   13   39
CONECT   14   15   15   40
CONECT   15   16   28
CONECT   16   17
CONECT   17   18   26   41
CONECT   18   19
CONECT   19   20   22   42
CONECT   20   21   43   44
CONECT   21   45
CONECT   22   23   24   46
CONECT   23   47
CONECT   24   25   26   48
CONECT   25   49
CONECT   26   27   50
CONECT   27   51
CONECT   28   29   29
CONECT   29   30
CONECT   30   52
END

HMDB0036398
     RDKit          3D
Rumexoside
 52 54  0  0  0  0  0  0  0  0999 V2000
    4.1553    4.0769    0.3693 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9999    3.1708    0.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8343    3.7225    0.4649 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0348    1.7442    0.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1868    1.0335    0.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5470    1.6380    0.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1305   -0.3612   -0.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9165   -1.0008   -0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8933   -2.3969   -0.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7220   -3.0867   -0.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6987   -4.5494   -0.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7632   -5.1759   -0.3958 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4832   -5.1989   -0.2835 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5572   -2.3737   -0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5312   -1.0097    0.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6179   -0.2700    0.2204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9304   -0.7237    0.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6295   -0.1298   -0.8085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4927    0.8514   -0.3904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9935    1.5820   -1.6289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6544    0.7585   -2.5065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6322    0.2045    0.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3714   -0.6551   -0.4669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0036   -0.5751    1.5127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1602   -1.9492    1.2185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5278   -0.3190    1.5881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9878   -1.2003    2.5359 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7362   -0.3284    0.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7934    1.0709    0.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5828    1.6626    0.3360 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7170    5.1422    0.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6300    4.1902    1.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8785    3.9803   -0.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7733    1.9915   -0.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7517    2.3077    0.9215 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3042    0.7945    0.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0643   -0.9335   -0.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8217   -2.9509   -0.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3058   -5.8942   -0.9899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3895   -2.9062   -0.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0817   -1.8030    0.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0515    1.6143    0.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5857    2.4809   -1.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0866    1.9839   -2.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6511    0.8616   -2.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3321    0.9560    0.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3130   -0.7164   -0.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5337   -0.4034    2.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1333   -2.0785    0.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2494    0.6878    1.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5392   -2.0005    2.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1356    2.4837    0.4330 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 10 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 15 28  1  0
 28 29  2  0
 29 30  1  0
 29  4  1  0
 28  8  1  0
 26 17  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  6 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  0
  9 38  1  0
 13 39  1  0
 14 40  1  0
 17 41  1  0
 19 42  1  0
 20 43  1  0
 20 44  1  0
 21 45  1  0
 22 46  1  0
 23 47  1  0
 24 48  1  0
 25 49  1  0
 26 50  1  0
 27 51  1  0
 30 52  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
6-Acetyl-5-hydroxy-7-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}naphthalene-2-carboxylate	HMDB

Chemical Formula

C₂₀H₂₂O₁₀

Average Molecular Weight

422.3827

Monoisotopic Molecular Weight

422.121296924

IUPAC Name

6-acetyl-5-hydroxy-7-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}naphthalene-2-carboxylic acid

Traditional Name

6-acetyl-5-hydroxy-7-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}naphthalene-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC(=O)C1=C(O)C2=C(OC3OC(CO)C(O)C(O)C3O)C=C(C=C2C=C1C)C(O)=O

InChI Identifier

InChI=1S/C20H22O10/c1-7-3-9-4-10(19(27)28)5-11(14(9)16(24)13(7)8(2)22)29-20-18(26)17(25)15(23)12(6-21)30-20/h3-5,12,15,17-18,20-21,23-26H,6H2,1-2H3,(H,27,28)

InChI Key

GPYNRGVKMWCYIE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
2-naphthalenecarboxylic acid
2-naphthalenecarboxylic acid or derivatives
Hexose monosaccharide
1-naphthol
O-glycosyl compound
Naphthalene
Acetophenone
Aryl alkyl ketone
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
Benzenoid
Monosaccharide
Oxane
Vinylogous acid
Secondary alcohol
Ketone
Organoheterocyclic compound
Oxacycle
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Acetal
Hydrocarbon derivative
Organic oxide
Alcohol
Primary alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0036398)
Cytoplasm (HMDB: HMDB0036398)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036398)

Source

Exogenous

Exogenous (HMDB: HMDB0036398)

Food

Food (HMDB: HMDB0036398)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0036398)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0036398)

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	2.3 g/L	ALOGPS
logP	0.14	ALOGPS
logP	0.47	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	3.74	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	173.98 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	101.31 m³·mol⁻¹	ChemAxon
Polarizability	41.24 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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]+	199.368	31661259
DarkChem	[M-H]-	195.951	31661259
DeepCCS	[M+H]+	198.109	30932474
DeepCCS	[M-H]-	195.751	30932474
DeepCCS	[M-2H]-	229.838	30932474
DeepCCS	[M+Na]+	205.066	30932474
AllCCS	[M+H]+	197.1	32859911
AllCCS	[M+H-H2O]+	194.7	32859911
AllCCS	[M+NH4]+	199.4	32859911
AllCCS	[M+Na]+	200.1	32859911
AllCCS	[M-H]-	195.4	32859911
AllCCS	[M+Na-2H]-	195.8	32859911
AllCCS	[M+HCOO]-	196.3	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.	4.78 minutes	32390414
Predicted by Siyang on May 30, 2022	11.1727 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	5.18 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	90.0 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1542.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	206.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	101.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	167.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	61.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	322.6 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	391.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	149.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	661.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	384.2 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	1424.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	248.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	293.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	341.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	180.8 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	280.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Rumexoside	CC(=O)C1=C(O)C2=C(OC3OC(CO)C(O)C(O)C3O)C=C(C=C2C=C1C)C(O)=O	4456.9	Standard polar	33892256
Rumexoside	CC(=O)C1=C(O)C2=C(OC3OC(CO)C(O)C(O)C3O)C=C(C=C2C=C1C)C(O)=O	3548.8	Standard non polar	33892256
Rumexoside	CC(=O)C1=C(O)C2=C(OC3OC(CO)C(O)C(O)C3O)C=C(C=C2C=C1C)C(O)=O	3865.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Rumexoside,1TMS,isomer #1	CC(=O)C1=C(C)C=C2C=C(C(=O)O)C=C(OC3OC(CO)C(O)C(O)C3O)C2=C1O[Si](C)(C)C	3721.7	Semi standard non polar	33892256
Rumexoside,1TMS,isomer #2	CC(=O)C1=C(C)C=C2C=C(C(=O)O)C=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C2=C1O	3663.7	Semi standard non polar	33892256
Rumexoside,1TMS,isomer #3	CC(=O)C1=C(C)C=C2C=C(C(=O)O)C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C2=C1O	3638.3	Semi standard non polar	33892256
Rumexoside,1TMS,isomer #4	CC(=O)C1=C(C)C=C2C=C(C(=O)O)C=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C2=C1O	3630.6	Semi standard non polar	33892256
Rumexoside,1TMS,isomer #5	CC(=O)C1=C(C)C=C2C=C(C(=O)O)C=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C2=C1O	3651.8	Semi standard non polar	33892256
Rumexoside,1TMS,isomer #6	CC(=O)C1=C(C)C=C2C=C(C(=O)O[Si](C)(C)C)C=C(OC3OC(CO)C(O)C(O)C3O)C2=C1O	3652.9	Semi standard non polar	33892256
Rumexoside,2TMS,isomer #1	CC(=O)C1=C(C)C=C2C=C(C(=O)O[Si](C)(C)C)C=C(OC3OC(CO)C(O)C(O)C3O)C2=C1O[Si](C)(C)C	3585.6	Semi standard non polar	33892256
Rumexoside,2TMS,isomer #10	CC(=O)C1=C(C)C=C2C=C(C(=O)O[Si](C)(C)C)C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C2=C1O	3524.5	Semi standard non polar	33892256
Rumexoside,2TMS,isomer #11	CC(=O)C1=C(C)C=C2C=C(C(=O)O)C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2=C1O	3558.1	Semi standard non polar	33892256
Rumexoside,2TMS,isomer #12	CC(=O)C1=C(C)C=C2C=C(C(=O)O)C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2=C1O	3563.0	Semi standard non polar	33892256
Rumexoside,2TMS,isomer #13	CC(=O)C1=C(C)C=C2C=C(C(=O)O[Si](C)(C)C)C=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C2=C1O	3506.6	Semi standard non polar	33892256
Rumexoside,2TMS,isomer #14	CC(=O)C1=C(C)C=C2C=C(C(=O)O)C=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=C1O	3592.4	Semi standard non polar	33892256
Rumexoside,2TMS,isomer #15	CC(=O)C1=C(C)C=C2C=C(C(=O)O[Si](C)(C)C)C=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C2=C1O	3536.0	Semi standard non polar	33892256
Rumexoside,2TMS,isomer #2	CC(=O)C1=C(C)C=C2C=C(C(=O)O)C=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C2=C1O[Si](C)(C)C	3584.6	Semi standard non polar	33892256
Rumexoside,2TMS,isomer #3	CC(=O)C1=C(C)C=C2C=C(C(=O)O)C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C2=C1O[Si](C)(C)C	3589.6	Semi standard non polar	33892256
Rumexoside,2TMS,isomer #4	CC(=O)C1=C(C)C=C2C=C(C(=O)O)C=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C2=C1O[Si](C)(C)C	3564.7	Semi standard non polar	33892256
Rumexoside,2TMS,isomer #5	CC(=O)C1=C(C)C=C2C=C(C(=O)O)C=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C2=C1O[Si](C)(C)C	3597.8	Semi standard non polar	33892256
Rumexoside,2TMS,isomer #6	CC(=O)C1=C(C)C=C2C=C(C(=O)O[Si](C)(C)C)C=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C2=C1O	3534.2	Semi standard non polar	33892256
Rumexoside,2TMS,isomer #7	CC(=O)C1=C(C)C=C2C=C(C(=O)O)C=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C2=C1O	3576.7	Semi standard non polar	33892256
Rumexoside,2TMS,isomer #8	CC(=O)C1=C(C)C=C2C=C(C(=O)O)C=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C2=C1O	3558.2	Semi standard non polar	33892256
Rumexoside,2TMS,isomer #9	CC(=O)C1=C(C)C=C2C=C(C(=O)O)C=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C2=C1O	3585.9	Semi standard non polar	33892256
Rumexoside,3TMS,isomer #1	CC(=O)C1=C(C)C=C2C=C(C(=O)O[Si](C)(C)C)C=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C2=C1O[Si](C)(C)C	3460.5	Semi standard non polar	33892256
Rumexoside,3TMS,isomer #10	CC(=O)C1=C(C)C=C2C=C(C(=O)O)C=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=C1O[Si](C)(C)C	3521.5	Semi standard non polar	33892256
Rumexoside,3TMS,isomer #11	CC(=O)C1=C(C)C=C2C=C(C(=O)O[Si](C)(C)C)C=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C2=C1O	3462.8	Semi standard non polar	33892256
Rumexoside,3TMS,isomer #12	CC(=O)C1=C(C)C=C2C=C(C(=O)O[Si](C)(C)C)C=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C2=C1O	3441.7	Semi standard non polar	33892256
Rumexoside,3TMS,isomer #13	CC(=O)C1=C(C)C=C2C=C(C(=O)O[Si](C)(C)C)C=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C2=C1O	3468.1	Semi standard non polar	33892256
Rumexoside,3TMS,isomer #14	CC(=O)C1=C(C)C=C2C=C(C(=O)O)C=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2=C1O	3513.5	Semi standard non polar	33892256
Rumexoside,3TMS,isomer #15	CC(=O)C1=C(C)C=C2C=C(C(=O)O)C=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2=C1O	3544.8	Semi standard non polar	33892256
Rumexoside,3TMS,isomer #16	CC(=O)C1=C(C)C=C2C=C(C(=O)O)C=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=C1O	3530.8	Semi standard non polar	33892256
Rumexoside,3TMS,isomer #17	CC(=O)C1=C(C)C=C2C=C(C(=O)O[Si](C)(C)C)C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2=C1O	3451.1	Semi standard non polar	33892256
Rumexoside,3TMS,isomer #18	CC(=O)C1=C(C)C=C2C=C(C(=O)O[Si](C)(C)C)C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2=C1O	3463.6	Semi standard non polar	33892256
Rumexoside,3TMS,isomer #19	CC(=O)C1=C(C)C=C2C=C(C(=O)O)C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=C1O	3553.1	Semi standard non polar	33892256
Rumexoside,3TMS,isomer #2	CC(=O)C1=C(C)C=C2C=C(C(=O)O[Si](C)(C)C)C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C2=C1O[Si](C)(C)C	3489.4	Semi standard non polar	33892256
Rumexoside,3TMS,isomer #20	CC(=O)C1=C(C)C=C2C=C(C(=O)O[Si](C)(C)C)C=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=C1O	3467.0	Semi standard non polar	33892256
Rumexoside,3TMS,isomer #3	CC(=O)C1=C(C)C=C2C=C(C(=O)O[Si](C)(C)C)C=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C2=C1O[Si](C)(C)C	3468.9	Semi standard non polar	33892256
Rumexoside,3TMS,isomer #4	CC(=O)C1=C(C)C=C2C=C(C(=O)O[Si](C)(C)C)C=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C2=C1O[Si](C)(C)C	3479.5	Semi standard non polar	33892256
Rumexoside,3TMS,isomer #5	CC(=O)C1=C(C)C=C2C=C(C(=O)O)C=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C2=C1O[Si](C)(C)C	3513.7	Semi standard non polar	33892256
Rumexoside,3TMS,isomer #6	CC(=O)C1=C(C)C=C2C=C(C(=O)O)C=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C2=C1O[Si](C)(C)C	3469.1	Semi standard non polar	33892256
Rumexoside,3TMS,isomer #7	CC(=O)C1=C(C)C=C2C=C(C(=O)O)C=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C2=C1O[Si](C)(C)C	3522.0	Semi standard non polar	33892256
Rumexoside,3TMS,isomer #8	CC(=O)C1=C(C)C=C2C=C(C(=O)O)C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2=C1O[Si](C)(C)C	3510.1	Semi standard non polar	33892256
Rumexoside,3TMS,isomer #9	CC(=O)C1=C(C)C=C2C=C(C(=O)O)C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2=C1O[Si](C)(C)C	3513.6	Semi standard non polar	33892256
Rumexoside,4TMS,isomer #1	CC(=O)C1=C(C)C=C2C=C(C(=O)O[Si](C)(C)C)C=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C2=C1O[Si](C)(C)C	3426.8	Semi standard non polar	33892256
Rumexoside,4TMS,isomer #10	CC(=O)C1=C(C)C=C2C=C(C(=O)O)C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=C1O[Si](C)(C)C	3499.9	Semi standard non polar	33892256
Rumexoside,4TMS,isomer #11	CC(=O)C1=C(C)C=C2C=C(C(=O)O[Si](C)(C)C)C=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2=C1O	3418.8	Semi standard non polar	33892256
Rumexoside,4TMS,isomer #12	CC(=O)C1=C(C)C=C2C=C(C(=O)O[Si](C)(C)C)C=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2=C1O	3475.7	Semi standard non polar	33892256
Rumexoside,4TMS,isomer #13	CC(=O)C1=C(C)C=C2C=C(C(=O)O[Si](C)(C)C)C=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=C1O	3440.6	Semi standard non polar	33892256
Rumexoside,4TMS,isomer #14	CC(=O)C1=C(C)C=C2C=C(C(=O)O)C=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=C1O	3540.7	Semi standard non polar	33892256
Rumexoside,4TMS,isomer #15	CC(=O)C1=C(C)C=C2C=C(C(=O)O[Si](C)(C)C)C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=C1O	3433.8	Semi standard non polar	33892256
Rumexoside,4TMS,isomer #2	CC(=O)C1=C(C)C=C2C=C(C(=O)O[Si](C)(C)C)C=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C2=C1O[Si](C)(C)C	3418.6	Semi standard non polar	33892256
Rumexoside,4TMS,isomer #3	CC(=O)C1=C(C)C=C2C=C(C(=O)O[Si](C)(C)C)C=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C2=C1O[Si](C)(C)C	3428.2	Semi standard non polar	33892256
Rumexoside,4TMS,isomer #4	CC(=O)C1=C(C)C=C2C=C(C(=O)O[Si](C)(C)C)C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2=C1O[Si](C)(C)C	3433.4	Semi standard non polar	33892256
Rumexoside,4TMS,isomer #5	CC(=O)C1=C(C)C=C2C=C(C(=O)O[Si](C)(C)C)C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2=C1O[Si](C)(C)C	3444.3	Semi standard non polar	33892256
Rumexoside,4TMS,isomer #6	CC(=O)C1=C(C)C=C2C=C(C(=O)O[Si](C)(C)C)C=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=C1O[Si](C)(C)C	3441.9	Semi standard non polar	33892256
Rumexoside,4TMS,isomer #7	CC(=O)C1=C(C)C=C2C=C(C(=O)O)C=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2=C1O[Si](C)(C)C	3479.4	Semi standard non polar	33892256
Rumexoside,4TMS,isomer #8	CC(=O)C1=C(C)C=C2C=C(C(=O)O)C=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2=C1O[Si](C)(C)C	3518.8	Semi standard non polar	33892256
Rumexoside,4TMS,isomer #9	CC(=O)C1=C(C)C=C2C=C(C(=O)O)C=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=C1O[Si](C)(C)C	3487.3	Semi standard non polar	33892256
Rumexoside,5TMS,isomer #1	CC(=O)C1=C(C)C=C2C=C(C(=O)O[Si](C)(C)C)C=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2=C1O[Si](C)(C)C	3440.9	Semi standard non polar	33892256
Rumexoside,5TMS,isomer #2	CC(=O)C1=C(C)C=C2C=C(C(=O)O[Si](C)(C)C)C=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2=C1O[Si](C)(C)C	3470.7	Semi standard non polar	33892256
Rumexoside,5TMS,isomer #3	CC(=O)C1=C(C)C=C2C=C(C(=O)O[Si](C)(C)C)C=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=C1O[Si](C)(C)C	3444.0	Semi standard non polar	33892256
Rumexoside,5TMS,isomer #4	CC(=O)C1=C(C)C=C2C=C(C(=O)O[Si](C)(C)C)C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=C1O[Si](C)(C)C	3414.8	Semi standard non polar	33892256
Rumexoside,5TMS,isomer #5	CC(=O)C1=C(C)C=C2C=C(C(=O)O)C=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=C1O[Si](C)(C)C	3516.1	Semi standard non polar	33892256
Rumexoside,5TMS,isomer #6	CC(=O)C1=C(C)C=C2C=C(C(=O)O[Si](C)(C)C)C=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=C1O	3468.0	Semi standard non polar	33892256
Rumexoside,6TMS,isomer #1	CC(=O)C1=C(C)C=C2C=C(C(=O)O[Si](C)(C)C)C=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=C1O[Si](C)(C)C	3472.4	Semi standard non polar	33892256
Rumexoside,1TBDMS,isomer #1	CC(=O)C1=C(C)C=C2C=C(C(=O)O)C=C(OC3OC(CO)C(O)C(O)C3O)C2=C1O[Si](C)(C)C(C)(C)C	3962.8	Semi standard non polar	33892256
Rumexoside,1TBDMS,isomer #2	CC(=O)C1=C(C)C=C2C=C(C(=O)O)C=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C2=C1O	3911.3	Semi standard non polar	33892256
Rumexoside,1TBDMS,isomer #3	CC(=O)C1=C(C)C=C2C=C(C(=O)O)C=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C2=C1O	3915.1	Semi standard non polar	33892256
Rumexoside,1TBDMS,isomer #4	CC(=O)C1=C(C)C=C2C=C(C(=O)O)C=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C2=C1O	3905.6	Semi standard non polar	33892256
Rumexoside,1TBDMS,isomer #5	CC(=O)C1=C(C)C=C2C=C(C(=O)O)C=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C2=C1O	3914.5	Semi standard non polar	33892256
Rumexoside,1TBDMS,isomer #6	CC(=O)C1=C(C)C=C2C=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C(OC3OC(CO)C(O)C(O)C3O)C2=C1O	3937.4	Semi standard non polar	33892256
Rumexoside,2TBDMS,isomer #1	CC(=O)C1=C(C)C=C2C=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C(OC3OC(CO)C(O)C(O)C3O)C2=C1O[Si](C)(C)C(C)(C)C	4087.2	Semi standard non polar	33892256
Rumexoside,2TBDMS,isomer #10	CC(=O)C1=C(C)C=C2C=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C2=C1O	4048.9	Semi standard non polar	33892256
Rumexoside,2TBDMS,isomer #11	CC(=O)C1=C(C)C=C2C=C(C(=O)O)C=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C2=C1O	4021.1	Semi standard non polar	33892256
Rumexoside,2TBDMS,isomer #12	CC(=O)C1=C(C)C=C2C=C(C(=O)O)C=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C2=C1O	4028.3	Semi standard non polar	33892256
Rumexoside,2TBDMS,isomer #13	CC(=O)C1=C(C)C=C2C=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C2=C1O	4041.6	Semi standard non polar	33892256
Rumexoside,2TBDMS,isomer #14	CC(=O)C1=C(C)C=C2C=C(C(=O)O)C=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C2=C1O	4035.8	Semi standard non polar	33892256
Rumexoside,2TBDMS,isomer #15	CC(=O)C1=C(C)C=C2C=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C2=C1O	4031.6	Semi standard non polar	33892256
Rumexoside,2TBDMS,isomer #2	CC(=O)C1=C(C)C=C2C=C(C(=O)O)C=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C2=C1O[Si](C)(C)C(C)(C)C	4053.8	Semi standard non polar	33892256
Rumexoside,2TBDMS,isomer #3	CC(=O)C1=C(C)C=C2C=C(C(=O)O)C=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C2=C1O[Si](C)(C)C(C)(C)C	4064.4	Semi standard non polar	33892256
Rumexoside,2TBDMS,isomer #4	CC(=O)C1=C(C)C=C2C=C(C(=O)O)C=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C2=C1O[Si](C)(C)C(C)(C)C	4056.2	Semi standard non polar	33892256
Rumexoside,2TBDMS,isomer #5	CC(=O)C1=C(C)C=C2C=C(C(=O)O)C=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C2=C1O[Si](C)(C)C(C)(C)C	4048.9	Semi standard non polar	33892256
Rumexoside,2TBDMS,isomer #6	CC(=O)C1=C(C)C=C2C=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C2=C1O	4050.0	Semi standard non polar	33892256
Rumexoside,2TBDMS,isomer #7	CC(=O)C1=C(C)C=C2C=C(C(=O)O)C=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C2=C1O	4022.3	Semi standard non polar	33892256
Rumexoside,2TBDMS,isomer #8	CC(=O)C1=C(C)C=C2C=C(C(=O)O)C=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C2=C1O	4013.0	Semi standard non polar	33892256
Rumexoside,2TBDMS,isomer #9	CC(=O)C1=C(C)C=C2C=C(C(=O)O)C=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C2=C1O	4030.3	Semi standard non polar	33892256
Rumexoside,3TBDMS,isomer #1	CC(=O)C1=C(C)C=C2C=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C2=C1O[Si](C)(C)C(C)(C)C	4133.1	Semi standard non polar	33892256
Rumexoside,3TBDMS,isomer #10	CC(=O)C1=C(C)C=C2C=C(C(=O)O)C=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C2=C1O[Si](C)(C)C(C)(C)C	4153.5	Semi standard non polar	33892256
Rumexoside,3TBDMS,isomer #11	CC(=O)C1=C(C)C=C2C=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C2=C1O	4180.2	Semi standard non polar	33892256
Rumexoside,3TBDMS,isomer #12	CC(=O)C1=C(C)C=C2C=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C2=C1O	4198.8	Semi standard non polar	33892256
Rumexoside,3TBDMS,isomer #13	CC(=O)C1=C(C)C=C2C=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C2=C1O	4171.7	Semi standard non polar	33892256
Rumexoside,3TBDMS,isomer #14	CC(=O)C1=C(C)C=C2C=C(C(=O)O)C=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C2=C1O	4174.9	Semi standard non polar	33892256
Rumexoside,3TBDMS,isomer #15	CC(=O)C1=C(C)C=C2C=C(C(=O)O)C=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C2=C1O	4183.8	Semi standard non polar	33892256
Rumexoside,3TBDMS,isomer #16	CC(=O)C1=C(C)C=C2C=C(C(=O)O)C=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C2=C1O	4177.1	Semi standard non polar	33892256
Rumexoside,3TBDMS,isomer #17	CC(=O)C1=C(C)C=C2C=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C2=C1O	4178.9	Semi standard non polar	33892256
Rumexoside,3TBDMS,isomer #18	CC(=O)C1=C(C)C=C2C=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C2=C1O	4181.0	Semi standard non polar	33892256
Rumexoside,3TBDMS,isomer #19	CC(=O)C1=C(C)C=C2C=C(C(=O)O)C=C(OC3OC(CO)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)C2=C1O	4176.2	Semi standard non polar	33892256
Rumexoside,3TBDMS,isomer #2	CC(=O)C1=C(C)C=C2C=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C2=C1O[Si](C)(C)C(C)(C)C	4183.5	Semi standard non polar	33892256
Rumexoside,3TBDMS,isomer #20	CC(=O)C1=C(C)C=C2C=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C2=C1O	4192.8	Semi standard non polar	33892256
Rumexoside,3TBDMS,isomer #3	CC(=O)C1=C(C)C=C2C=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C2=C1O[Si](C)(C)C(C)(C)C	4178.5	Semi standard non polar	33892256
Rumexoside,3TBDMS,isomer #4	CC(=O)C1=C(C)C=C2C=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C2=C1O[Si](C)(C)C(C)(C)C	4147.7	Semi standard non polar	33892256
Rumexoside,3TBDMS,isomer #5	CC(=O)C1=C(C)C=C2C=C(C(=O)O)C=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C2=C1O[Si](C)(C)C(C)(C)C	4139.3	Semi standard non polar	33892256
Rumexoside,3TBDMS,isomer #6	CC(=O)C1=C(C)C=C2C=C(C(=O)O)C=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C2=C1O[Si](C)(C)C(C)(C)C	4139.8	Semi standard non polar	33892256
Rumexoside,3TBDMS,isomer #7	CC(=O)C1=C(C)C=C2C=C(C(=O)O)C=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C2=C1O[Si](C)(C)C(C)(C)C	4141.7	Semi standard non polar	33892256
Rumexoside,3TBDMS,isomer #8	CC(=O)C1=C(C)C=C2C=C(C(=O)O)C=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C2=C1O[Si](C)(C)C(C)(C)C	4137.7	Semi standard non polar	33892256
Rumexoside,3TBDMS,isomer #9	CC(=O)C1=C(C)C=C2C=C(C(=O)O)C=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C2=C1O[Si](C)(C)C(C)(C)C	4141.0	Semi standard non polar	33892256
Rumexoside,4TBDMS,isomer #1	CC(=O)C1=C(C)C=C2C=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C2=C1O[Si](C)(C)C(C)(C)C	4246.9	Semi standard non polar	33892256
Rumexoside,4TBDMS,isomer #10	CC(=O)C1=C(C)C=C2C=C(C(=O)O)C=C(OC3OC(CO)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)C2=C1O[Si](C)(C)C(C)(C)C	4256.0	Semi standard non polar	33892256
Rumexoside,4TBDMS,isomer #11	CC(=O)C1=C(C)C=C2C=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C2=C1O	4337.3	Semi standard non polar	33892256
Rumexoside,4TBDMS,isomer #12	CC(=O)C1=C(C)C=C2C=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C2=C1O	4348.7	Semi standard non polar	33892256
Rumexoside,4TBDMS,isomer #13	CC(=O)C1=C(C)C=C2C=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C2=C1O	4332.4	Semi standard non polar	33892256
Rumexoside,4TBDMS,isomer #14	CC(=O)C1=C(C)C=C2C=C(C(=O)O)C=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C2=C1O	4366.4	Semi standard non polar	33892256
Rumexoside,4TBDMS,isomer #15	CC(=O)C1=C(C)C=C2C=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C(OC3OC(CO)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)C2=C1O	4309.8	Semi standard non polar	33892256
Rumexoside,4TBDMS,isomer #2	CC(=O)C1=C(C)C=C2C=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C2=C1O[Si](C)(C)C(C)(C)C	4260.4	Semi standard non polar	33892256
Rumexoside,4TBDMS,isomer #3	CC(=O)C1=C(C)C=C2C=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C2=C1O[Si](C)(C)C(C)(C)C	4233.3	Semi standard non polar	33892256
Rumexoside,4TBDMS,isomer #4	CC(=O)C1=C(C)C=C2C=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C2=C1O[Si](C)(C)C(C)(C)C	4260.8	Semi standard non polar	33892256
Rumexoside,4TBDMS,isomer #5	CC(=O)C1=C(C)C=C2C=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C2=C1O[Si](C)(C)C(C)(C)C	4254.2	Semi standard non polar	33892256
Rumexoside,4TBDMS,isomer #6	CC(=O)C1=C(C)C=C2C=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C2=C1O[Si](C)(C)C(C)(C)C	4260.1	Semi standard non polar	33892256
Rumexoside,4TBDMS,isomer #7	CC(=O)C1=C(C)C=C2C=C(C(=O)O)C=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C2=C1O[Si](C)(C)C(C)(C)C	4286.0	Semi standard non polar	33892256
Rumexoside,4TBDMS,isomer #8	CC(=O)C1=C(C)C=C2C=C(C(=O)O)C=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C2=C1O[Si](C)(C)C(C)(C)C	4312.4	Semi standard non polar	33892256
Rumexoside,4TBDMS,isomer #9	CC(=O)C1=C(C)C=C2C=C(C(=O)O)C=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C2=C1O[Si](C)(C)C(C)(C)C	4279.0	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 - Rumexoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-9306400000-587f8cba69a312751dae	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rumexoside GC-MS (3 TMS) - 70eV, Positive	splash10-00di-3620029000-d690e859c4ee77a1f1de	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rumexoside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rumexoside 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 - Rumexoside 10V, Positive-QTOF	splash10-08mi-0093700000-d8f4015abb29ac902210	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rumexoside 20V, Positive-QTOF	splash10-03di-0091000000-2a4a8a4f01184b4de775	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rumexoside 40V, Positive-QTOF	splash10-02tc-1190000000-f5a3d424e960dc163e97	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rumexoside 10V, Negative-QTOF	splash10-05fr-1163900000-01f8b28ed6b0d4bcfec5	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rumexoside 20V, Negative-QTOF	splash10-0a4i-1192100000-473c66db199d8698695f	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rumexoside 40V, Negative-QTOF	splash10-066r-2090000000-6ae623ed94abf869500f	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rumexoside 10V, Negative-QTOF	splash10-01b9-0093800000-02bb47ea6ecf0f60a508	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rumexoside 20V, Negative-QTOF	splash10-066r-1096200000-48aa04b4336a864ab5e0	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rumexoside 40V, Negative-QTOF	splash10-05mo-3091000000-e2125908073f688b1a54	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rumexoside 10V, Positive-QTOF	splash10-0006-0090000000-4d21717383e473beb49d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rumexoside 20V, Positive-QTOF	splash10-0006-0091000000-03c1ecd416abc2999abd	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rumexoside 40V, Positive-QTOF	splash10-01ox-5090000000-afa0242ea9943d390734	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

FDB015277

KNApSAcK ID

Not Available

Chemspider ID

20479195

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

20979907

PDB ID

Not Available

ChEBI ID

176051

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 Rumexoside (HMDB0036398)

MOL for HMDB0036398 (Rumexoside)

3D MOL for HMDB0036398 (Rumexoside)

3D SDF for HMDB0036398 (Rumexoside)

3D-SDF for HMDB0036398 (Rumexoside)

PDB for HMDB0036398 (Rumexoside)

3D PDB for HMDB0036398 (Rumexoside)

SMILES for HMDB0036398 (Rumexoside)

INCHI for HMDB0036398 (Rumexoside)

Structure for HMDB0036398 (Rumexoside)

3D Structure for HMDB0036398 (Rumexoside)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra