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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-01 21:27:11 UTC

Update Date

2021-09-26 22:49:00 UTC

HMDB ID

HMDB0242591

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(2S,3S,4S,5R,6R)-3,4,5-Trihydroxy-6-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethoxy]oxane-2-carboxylic acid

Description

(2S,3S,4S,5R,6R)-3,4,5-Trihydroxy-6-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethoxy]oxane-2-carboxylic acid belongs to the class of organic compounds known as o-glucuronides. These are glucuronides in which the aglycone is linked to the carbohydrate unit through an O-glycosidic bond. Based on a literature review very few articles have been published on (2S,3S,4S,5R,6R)-3,4,5-Trihydroxy-6-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethoxy]oxane-2-carboxylic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). (2s,3s,4s,5r,6r)-3,4,5-trihydroxy-6-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethoxy]oxane-2-carboxylic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (2S,3S,4S,5R,6R)-3,4,5-Trihydroxy-6-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethoxy]oxane-2-carboxylic acid is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

  Mrv1652309012123372D          

 25 26  0  0  0  0            999 V2000
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    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
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 15 21  1  0  0  0  0
 14 22  1  0  0  0  0
 13 23  1  0  0  0  0
  9 24  1  0  0  0  0
  4 25  1  0  0  0  0
M  END

HMDB0242591
     RDKit          3D
(2S,3S,4S,5R,6R)-3,4,5-Trihydroxy-6-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)e...
 45 46  0  0  0  0  0  0  0  0999 V2000
    5.8103    2.8652   -0.5105 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0873    2.6950    0.6962 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0187    1.8237    0.8460 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5461    1.0188   -0.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4799    0.1624   -0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0328   -0.6533   -1.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9723    0.1403   -2.2612 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7329   -1.3599   -0.9289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3090   -0.4435   -0.7892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4939   -1.1829   -0.6125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0171   -0.8259    0.6058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1622   -1.5734    0.8505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4628   -1.6017    2.2840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4626   -2.2275    2.7162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6397   -0.9333    3.1759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3034   -1.0669    0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1919   -0.2908    0.7632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7766   -0.2817   -1.1579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7141   -0.3018   -2.2053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5078   -0.9115   -1.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9140   -0.1023   -2.6409 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9036    0.1380    1.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3677    0.9332    2.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4302    1.7884    2.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9120    2.6011    3.1276 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3342    3.6109   -1.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8367    3.2357   -0.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8911    1.8844   -1.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0313    1.0696   -1.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8351   -1.4197   -1.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0586    0.4380   -2.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7304   -2.1243   -0.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201   -1.9042   -1.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2908   -2.2815   -0.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9304   -2.6098    0.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3757    0.0311    3.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9041   -1.9136   -0.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8349    0.1313    0.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6260    0.7696   -0.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5276    0.2166   -1.9277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8301   -1.8505   -2.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7052   -0.6061   -3.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0660   -0.5464    1.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8873    0.8776    3.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4954    2.5815    4.0264 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
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 12 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
  5 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24  3  1  0
 20 10  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  6 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
 10 34  1  0
 12 35  1  0
 15 36  1  0
 16 37  1  0
 17 38  1  0
 18 39  1  0
 19 40  1  0
 20 41  1  0
 21 42  1  0
 22 43  1  0
 23 44  1  0
 25 45  1  0
M  END

  Mrv1652309012123372D          

 25 26  0  0  0  0            999 V2000
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    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
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 15 21  1  0  0  0  0
 14 22  1  0  0  0  0
 13 23  1  0  0  0  0
  9 24  1  0  0  0  0
  4 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0242591

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=CC(=C1)C(O)COC1OC(C(O)C(O)C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H20O10/c1-23-9-4-6(2-3-7(9)16)8(17)5-24-15-12(20)10(18)11(19)13(25-15)14(21)22/h2-4,8,10-13,15-20H,5H2,1H3,(H,21,22)

> <INCHI_KEY>
JSGYXENDBAJOJI-UHFFFAOYSA-N

> <FORMULA>
C15H20O10

> <MOLECULAR_WEIGHT>
360.315

> <EXACT_MASS>
360.105646844

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
34.166759192264095

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5-trihydroxy-6-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethoxy]oxane-2-carboxylic acid

> <ALOGPS_LOGP>
-1.15

> <JCHEM_LOGP>
-1.336236588333333

> <ALOGPS_LOGS>
-1.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.907065989044447

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.203992960927354

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3898006652483543

> <JCHEM_POLAR_SURFACE_AREA>
166.14000000000001

> <JCHEM_REFRACTIVITY>
79.5612

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.58e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5-trihydroxy-6-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethoxy]oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0242591
     RDKit          3D
(2S,3S,4S,5R,6R)-3,4,5-Trihydroxy-6-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)e...
 45 46  0  0  0  0  0  0  0  0999 V2000
    5.8103    2.8652   -0.5105 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0873    2.6950    0.6962 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0187    1.8237    0.8460 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5461    1.0188   -0.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4799    0.1624   -0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0328   -0.6533   -1.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9723    0.1403   -2.2612 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7329   -1.3599   -0.9289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3090   -0.4435   -0.7892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4939   -1.1829   -0.6125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0171   -0.8259    0.6058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1622   -1.5734    0.8505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4628   -1.6017    2.2840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4626   -2.2275    2.7162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6397   -0.9333    3.1759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3034   -1.0669    0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1919   -0.2908    0.7632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7766   -0.2817   -1.1579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7141   -0.3018   -2.2053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5078   -0.9115   -1.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9140   -0.1023   -2.6409 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9036    0.1380    1.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3677    0.9332    2.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4302    1.7884    2.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9120    2.6011    3.1276 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3342    3.6109   -1.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8367    3.2357   -0.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8911    1.8844   -1.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0313    1.0696   -1.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8351   -1.4197   -1.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0586    0.4380   -2.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7304   -2.1243   -0.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201   -1.9042   -1.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2908   -2.2815   -0.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9304   -2.6098    0.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3757    0.0311    3.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9041   -1.9136   -0.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8349    0.1313    0.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6260    0.7696   -0.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5276    0.2166   -1.9277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8301   -1.8505   -2.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7052   -0.6061   -3.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0660   -0.5464    1.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8873    0.8776    3.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4954    2.5815    4.0264 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
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 12 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
  5 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24  3  1  0
 20 10  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  6 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
 10 34  1  0
 12 35  1  0
 15 36  1  0
 16 37  1  0
 17 38  1  0
 18 39  1  0
 19 40  1  0
 20 41  1  0
 21 42  1  0
 22 43  1  0
 23 44  1  0
 25 45  1  0
M  END

HEADER    PROTEIN                                 01-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-SEP-21         0                                  
HETATM    1  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -6.668 -10.010   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.668 -14.630   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -8.002 -13.860   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -8.002 -12.320   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -9.336 -14.630   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -9.336 -16.170   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0     -10.669 -13.860   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -6.668 -16.170   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -4.001 -14.630   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -4.001 -11.550   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5   25                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7    3                                                       
CONECT    9    7   10   24                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14   23                                                  
CONECT   14   13   15   22                                                  
CONECT   15   14   16   21                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16   12                                                       
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   15                                                            
CONECT   22   14                                                            
CONECT   23   13                                                            
CONECT   24    9                                                            
CONECT   25    4                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   52    0
END

COMPND    HMDB0242591
HETATM    1  C1  UNL     1       5.810   2.865  -0.511  1.00  0.00           C  
HETATM    2  O1  UNL     1       5.087   2.695   0.696  1.00  0.00           O  
HETATM    3  C2  UNL     1       4.019   1.824   0.846  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.546   1.019  -0.189  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.480   0.162  -0.005  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.033  -0.653  -1.117  1.00  0.00           C  
HETATM    7  O2  UNL     1       1.972   0.140  -2.261  1.00  0.00           O  
HETATM    8  C6  UNL     1       0.733  -1.360  -0.929  1.00  0.00           C  
HETATM    9  O3  UNL     1      -0.309  -0.443  -0.789  1.00  0.00           O  
HETATM   10  C7  UNL     1      -1.494  -1.183  -0.612  1.00  0.00           C  
HETATM   11  O4  UNL     1      -2.017  -0.826   0.606  1.00  0.00           O  
HETATM   12  C8  UNL     1      -3.162  -1.573   0.850  1.00  0.00           C  
HETATM   13  C9  UNL     1      -3.463  -1.602   2.284  1.00  0.00           C  
HETATM   14  O5  UNL     1      -4.463  -2.228   2.716  1.00  0.00           O  
HETATM   15  O6  UNL     1      -2.640  -0.933   3.176  1.00  0.00           O  
HETATM   16  C10 UNL     1      -4.303  -1.067   0.014  1.00  0.00           C  
HETATM   17  O7  UNL     1      -5.192  -0.291   0.763  1.00  0.00           O  
HETATM   18  C11 UNL     1      -3.777  -0.282  -1.158  1.00  0.00           C  
HETATM   19  O8  UNL     1      -4.714  -0.302  -2.205  1.00  0.00           O  
HETATM   20  C12 UNL     1      -2.508  -0.912  -1.681  1.00  0.00           C  
HETATM   21  O9  UNL     1      -1.914  -0.102  -2.641  1.00  0.00           O  
HETATM   22  C13 UNL     1       1.904   0.138   1.245  1.00  0.00           C  
HETATM   23  C14 UNL     1       2.368   0.933   2.273  1.00  0.00           C  
HETATM   24  C15 UNL     1       3.430   1.788   2.094  1.00  0.00           C  
HETATM   25  O10 UNL     1       3.912   2.601   3.128  1.00  0.00           O  
HETATM   26  H1  UNL     1       5.334   3.611  -1.177  1.00  0.00           H  
HETATM   27  H2  UNL     1       6.837   3.236  -0.307  1.00  0.00           H  
HETATM   28  H3  UNL     1       5.891   1.884  -1.007  1.00  0.00           H  
HETATM   29  H4  UNL     1       4.031   1.070  -1.162  1.00  0.00           H  
HETATM   30  H5  UNL     1       2.835  -1.420  -1.333  1.00  0.00           H  
HETATM   31  H6  UNL     1       1.059   0.438  -2.464  1.00  0.00           H  
HETATM   32  H7  UNL     1       0.730  -2.124  -0.150  1.00  0.00           H  
HETATM   33  H8  UNL     1       0.520  -1.904  -1.894  1.00  0.00           H  
HETATM   34  H9  UNL     1      -1.291  -2.281  -0.627  1.00  0.00           H  
HETATM   35  H10 UNL     1      -2.930  -2.610   0.465  1.00  0.00           H  
HETATM   36  H11 UNL     1      -2.376   0.031   3.030  1.00  0.00           H  
HETATM   37  H12 UNL     1      -4.904  -1.914  -0.389  1.00  0.00           H  
HETATM   38  H13 UNL     1      -5.835   0.131   0.158  1.00  0.00           H  
HETATM   39  H14 UNL     1      -3.626   0.770  -0.835  1.00  0.00           H  
HETATM   40  H15 UNL     1      -5.528   0.217  -1.928  1.00  0.00           H  
HETATM   41  H16 UNL     1      -2.830  -1.850  -2.216  1.00  0.00           H  
HETATM   42  H17 UNL     1      -1.705  -0.606  -3.480  1.00  0.00           H  
HETATM   43  H18 UNL     1       1.066  -0.546   1.358  1.00  0.00           H  
HETATM   44  H19 UNL     1       1.887   0.878   3.221  1.00  0.00           H  
HETATM   45  H20 UNL     1       3.495   2.581   4.026  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3
CONECT    3    4    4   24
CONECT    4    5   29
CONECT    5    6   22   22
CONECT    6    7    8   30
CONECT    7   31
CONECT    8    9   32   33
CONECT    9   10
CONECT   10   11   20   34
CONECT   11   12
CONECT   12   13   16   35
CONECT   13   14   14   15
CONECT   15   36
CONECT   16   17   18   37
CONECT   17   38
CONECT   18   19   20   39
CONECT   19   40
CONECT   20   21   41
CONECT   21   42
CONECT   22   23   43
CONECT   23   24   24   44
CONECT   24   25
CONECT   25   45
END

HMDB0242591
     RDKit          3D
(2S,3S,4S,5R,6R)-3,4,5-Trihydroxy-6-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)e...
 45 46  0  0  0  0  0  0  0  0999 V2000
    5.8103    2.8652   -0.5105 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0873    2.6950    0.6962 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0187    1.8237    0.8460 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5461    1.0188   -0.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4799    0.1624   -0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0328   -0.6533   -1.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9723    0.1403   -2.2612 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7329   -1.3599   -0.9289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3090   -0.4435   -0.7892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4939   -1.1829   -0.6125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0171   -0.8259    0.6058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1622   -1.5734    0.8505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4628   -1.6017    2.2840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4626   -2.2275    2.7162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6397   -0.9333    3.1759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3034   -1.0669    0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1919   -0.2908    0.7632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7766   -0.2817   -1.1579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7141   -0.3018   -2.2053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5078   -0.9115   -1.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9140   -0.1023   -2.6409 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9036    0.1380    1.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3677    0.9332    2.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4302    1.7884    2.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9120    2.6011    3.1276 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3342    3.6109   -1.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8367    3.2357   -0.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8911    1.8844   -1.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0313    1.0696   -1.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8351   -1.4197   -1.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0586    0.4380   -2.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7304   -2.1243   -0.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201   -1.9042   -1.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2908   -2.2815   -0.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9304   -2.6098    0.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3757    0.0311    3.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9041   -1.9136   -0.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8349    0.1313    0.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6260    0.7696   -0.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5276    0.2166   -1.9277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8301   -1.8505   -2.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7052   -0.6061   -3.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0660   -0.5464    1.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8873    0.8776    3.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4954    2.5815    4.0264 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
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 12 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
  5 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24  3  1  0
 20 10  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  6 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
 10 34  1  0
 12 35  1  0
 15 36  1  0
 16 37  1  0
 17 38  1  0
 18 39  1  0
 19 40  1  0
 20 41  1  0
 21 42  1  0
 22 43  1  0
 23 44  1  0
 25 45  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(2S,3S,4S,5R,6R)-3,4,5-Trihydroxy-6-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethoxy]oxane-2-carboxylate	Generator
3,4,5-Trihydroxy-6-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethoxy]oxane-2-carboxylate	HMDB

Chemical Formula

C₁₅H₂₀O₁₀

Average Molecular Weight

360.315

Monoisotopic Molecular Weight

360.105646844

IUPAC Name

3,4,5-trihydroxy-6-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethoxy]oxane-2-carboxylic acid

Traditional Name

3,4,5-trihydroxy-6-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethoxy]oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=CC(=C1)C(O)COC1OC(C(O)C(O)C1O)C(O)=O

InChI Identifier

InChI=1S/C15H20O10/c1-23-9-4-6(2-3-7(9)16)8(17)5-24-15-12(20)10(18)11(19)13(25-15)14(21)22/h2-4,8,10-13,15-20H,5H2,1H3,(H,21,22)

InChI Key

JSGYXENDBAJOJI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-glucuronides. These are glucuronides in which the aglycone is linked to the carbohydrate unit through an O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glucuronides

Alternative Parents

Substituents

1-o-glucuronide
O-glucuronide
Glycosyl compound
O-glycosyl compound
Methoxyphenol
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Beta-hydroxy acid
Phenol
Monocyclic benzene moiety
Hydroxy acid
Oxane
Pyran
Benzenoid
Monosaccharide
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Carboxylic acid
Ether
Monocarboxylic acid or derivatives
Polyol
Hydrocarbon derivative
Alcohol
Aromatic alcohol
Organic oxide
Carbonyl group
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

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
logP	-1.2	ALOGPS
logP	-1.3	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	3.2	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	166.14 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	79.56 m³·mol⁻¹	ChemAxon
Polarizability	34.17 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	179.221	30932474
DeepCCS	[M-H]-	176.863	30932474
DeepCCS	[M-2H]-	210.22	30932474
DeepCCS	[M+Na]+	185.447	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(2S,3S,4S,5R,6R)-3,4,5-Trihydroxy-6-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethoxy]oxane-2-carboxylic acid	COC1=C(O)C=CC(=C1)C(O)COC1OC(C(O)C(O)C1O)C(O)=O	4845.5	Standard polar	33892256
(2S,3S,4S,5R,6R)-3,4,5-Trihydroxy-6-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethoxy]oxane-2-carboxylic acid	COC1=C(O)C=CC(=C1)C(O)COC1OC(C(O)C(O)C1O)C(O)=O	3217.5	Standard non polar	33892256
(2S,3S,4S,5R,6R)-3,4,5-Trihydroxy-6-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethoxy]oxane-2-carboxylic acid	COC1=C(O)C=CC(=C1)C(O)COC1OC(C(O)C(O)C1O)C(O)=O	3072.6	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 - (2S,3S,4S,5R,6R)-3,4,5-Trihydroxy-6-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethoxy]oxane-2-carboxylic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0k96-8974000000-743a4f9e5ef40360521c	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3S,4S,5R,6R)-3,4,5-Trihydroxy-6-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethoxy]oxane-2-carboxylic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3S,4S,5R,6R)-3,4,5-Trihydroxy-6-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethoxy]oxane-2-carboxylic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3S,4S,5R,6R)-3,4,5-Trihydroxy-6-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethoxy]oxane-2-carboxylic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3S,4S,5R,6R)-3,4,5-Trihydroxy-6-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethoxy]oxane-2-carboxylic acid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3S,4S,5R,6R)-3,4,5-Trihydroxy-6-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethoxy]oxane-2-carboxylic acid GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3S,4S,5R,6R)-3,4,5-Trihydroxy-6-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethoxy]oxane-2-carboxylic acid GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3S,4S,5R,6R)-3,4,5-Trihydroxy-6-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethoxy]oxane-2-carboxylic acid GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3S,4S,5R,6R)-3,4,5-Trihydroxy-6-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethoxy]oxane-2-carboxylic acid GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3S,4S,5R,6R)-3,4,5-Trihydroxy-6-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethoxy]oxane-2-carboxylic acid GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3S,4S,5R,6R)-3,4,5-Trihydroxy-6-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethoxy]oxane-2-carboxylic acid GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3S,4S,5R,6R)-3,4,5-Trihydroxy-6-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethoxy]oxane-2-carboxylic acid GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3S,4S,5R,6R)-3,4,5-Trihydroxy-6-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethoxy]oxane-2-carboxylic acid GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3S,4S,5R,6R)-3,4,5-Trihydroxy-6-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethoxy]oxane-2-carboxylic acid GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3S,4S,5R,6R)-3,4,5-Trihydroxy-6-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethoxy]oxane-2-carboxylic acid GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3S,4S,5R,6R)-3,4,5-Trihydroxy-6-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethoxy]oxane-2-carboxylic acid GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3S,4S,5R,6R)-3,4,5-Trihydroxy-6-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethoxy]oxane-2-carboxylic acid GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3S,4S,5R,6R)-3,4,5-Trihydroxy-6-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethoxy]oxane-2-carboxylic acid GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3S,4S,5R,6R)-3,4,5-Trihydroxy-6-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethoxy]oxane-2-carboxylic acid GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3S,4S,5R,6R)-3,4,5-Trihydroxy-6-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethoxy]oxane-2-carboxylic acid GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3S,4S,5R,6R)-3,4,5-Trihydroxy-6-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethoxy]oxane-2-carboxylic acid GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3S,4S,5R,6R)-3,4,5-Trihydroxy-6-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethoxy]oxane-2-carboxylic acid GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3S,4S,5R,6R)-3,4,5-Trihydroxy-6-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethoxy]oxane-2-carboxylic acid GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3S,4S,5R,6R)-3,4,5-Trihydroxy-6-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethoxy]oxane-2-carboxylic acid GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3S,4S,5R,6R)-3,4,5-Trihydroxy-6-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethoxy]oxane-2-carboxylic acid GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-03	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 - (2S,3S,4S,5R,6R)-3,4,5-Trihydroxy-6-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethoxy]oxane-2-carboxylic acid 10V, Negative-QTOF	splash10-0a4i-0209000000-1ff882165748da913d34	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,3S,4S,5R,6R)-3,4,5-Trihydroxy-6-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethoxy]oxane-2-carboxylic acid 20V, Negative-QTOF	splash10-0kbk-3911000000-5477c09ffa15e5d88b80	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,3S,4S,5R,6R)-3,4,5-Trihydroxy-6-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethoxy]oxane-2-carboxylic acid 40V, Negative-QTOF	splash10-0pbi-9412000000-9a8e5f158a7681a1fa5e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,3S,4S,5R,6R)-3,4,5-Trihydroxy-6-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethoxy]oxane-2-carboxylic acid 10V, Positive-QTOF	splash10-03y0-0905000000-7e70fc04ef36b6b19f40	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,3S,4S,5R,6R)-3,4,5-Trihydroxy-6-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethoxy]oxane-2-carboxylic acid 20V, Positive-QTOF	splash10-000f-4901000000-2b6758a3ac611fef9c57	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,3S,4S,5R,6R)-3,4,5-Trihydroxy-6-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethoxy]oxane-2-carboxylic acid 40V, Positive-QTOF	splash10-0v6s-1900000000-aedd2574639199915f1e	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

21428956

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14402156

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for (2S,3S,4S,5R,6R)-3,4,5-Trihydroxy-6-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethoxy]oxane-2-carboxylic acid (HMDB0242591)

MOL for HMDB0242591 ((2S,3S,4S,5R,6R)-3,4,5-Trihydroxy-6-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethoxy]oxane-2-carboxylic acid)

3D MOL for HMDB0242591 ((2S,3S,4S,5R,6R)-3,4,5-Trihydroxy-6-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethoxy]oxane-2-carboxylic acid)

3D SDF for HMDB0242591 ((2S,3S,4S,5R,6R)-3,4,5-Trihydroxy-6-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethoxy]oxane-2-carboxylic acid)

3D-SDF for HMDB0242591 ((2S,3S,4S,5R,6R)-3,4,5-Trihydroxy-6-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethoxy]oxane-2-carboxylic acid)

PDB for HMDB0242591 ((2S,3S,4S,5R,6R)-3,4,5-Trihydroxy-6-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethoxy]oxane-2-carboxylic acid)

3D PDB for HMDB0242591 ((2S,3S,4S,5R,6R)-3,4,5-Trihydroxy-6-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethoxy]oxane-2-carboxylic acid)

SMILES for HMDB0242591 ((2S,3S,4S,5R,6R)-3,4,5-Trihydroxy-6-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethoxy]oxane-2-carboxylic acid)

INCHI for HMDB0242591 ((2S,3S,4S,5R,6R)-3,4,5-Trihydroxy-6-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethoxy]oxane-2-carboxylic acid)

Structure for HMDB0242591 ((2S,3S,4S,5R,6R)-3,4,5-Trihydroxy-6-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethoxy]oxane-2-carboxylic acid)

3D Structure for HMDB0242591 ((2S,3S,4S,5R,6R)-3,4,5-Trihydroxy-6-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethoxy]oxane-2-carboxylic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra