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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2017-09-13 17:43:26 UTC

Update Date

2021-09-14 15:16:48 UTC

HMDB ID

HMDB0128026

Secondary Accession Numbers

None

Metabolite Identification

Common Name

6-[3-(2-carboxyethyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Description

6-[3-(2-carboxyethyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 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. Based on a literature review very few articles have been published on 6-[3-(2-carboxyethyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Structure

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

  Mrv1652308201922132D          

 25 26  0  0  0  0            999 V2000
    2.1434    4.5375    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
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    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
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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    0.8250    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
    2.1434   -0.4125    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
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    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
   -0.7145   -0.4125    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
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  6  1  1  0  0  0  0
  6  3  2  0  0  0  0
  6  4  1  0  0  0  0
  7  3  1  0  0  0  0
  7  5  2  0  0  0  0
  8  4  2  0  0  0  0
  8  5  1  0  0  0  0
  9  2  1  0  0  0  0
 11 10  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15 12  1  0  0  0  0
 16  7  1  0  0  0  0
 17  9  2  0  0  0  0
 18  9  1  0  0  0  0
 19 10  1  0  0  0  0
 20 11  1  0  0  0  0
 21 12  1  0  0  0  0
 22 14  2  0  0  0  0
 23 14  1  0  0  0  0
 24  8  1  0  0  0  0
 24 15  1  0  0  0  0
 25 13  1  0  0  0  0
 25 15  1  0  0  0  0
M  END

HMDB0128026
     RDKit          3D
6-[3-(2-carboxyethyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
 43 44  0  0  0  0  0  0  0  0999 V2000
    5.5642    0.0206   -2.9979 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3883    0.8031   -2.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1066    1.9832   -1.9591 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4111    0.4942   -0.9696 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7219   -0.8272   -1.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7621   -1.0737   -0.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1823   -1.7511    1.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3139   -2.0002    2.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7690   -2.6845    3.1740 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9969   -1.5480    1.9571 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5668   -0.8698    0.8387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7217   -0.4474    0.7804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3776    0.2464   -0.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4869   -0.4755   -0.7285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3695    0.4232   -1.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2771   -0.1714   -2.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2120   -1.3899   -2.5406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2178    0.6034   -2.9166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2239    0.9946   -0.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2038    0.0593    0.1405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2548    1.1835    1.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0728   -0.0403    1.6871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9187    1.5382    0.3998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0042    1.9250    1.4001 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4521   -0.6406   -0.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7949    2.0866   -1.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9825    0.4051   -0.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6731    1.3055   -0.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2087   -0.8021   -2.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4481   -1.6518   -1.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1985   -2.1133    1.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7189   -3.6750    3.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3386   -1.7609    2.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7747    0.4968   -1.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7895    1.2194   -1.7968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1312    0.2966   -3.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6809    1.9494   -0.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7682    0.3613    0.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6389    1.9687    1.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5499   -0.0648    2.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9689    2.3584   -0.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1067    1.3794    2.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1512   -0.1143   -1.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 15 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 11 25  2  0
 25  6  1  0
 23 13  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  7 31  1  0
  9 32  1  0
 10 33  1  0
 13 34  1  0
 15 35  1  0
 18 36  1  0
 19 37  1  0
 20 38  1  0
 21 39  1  0
 22 40  1  0
 23 41  1  0
 24 42  1  0
 25 43  1  0
M  END

  Mrv1652308201922132D          

 25 26  0  0  0  0            999 V2000
    2.1434    4.5375    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
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    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
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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    0.8250    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
    2.1434   -0.4125    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
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    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
   -0.7145   -0.4125    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
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  6  1  1  0  0  0  0
  6  3  2  0  0  0  0
  6  4  1  0  0  0  0
  7  3  1  0  0  0  0
  7  5  2  0  0  0  0
  8  4  2  0  0  0  0
  8  5  1  0  0  0  0
  9  2  1  0  0  0  0
 11 10  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15 12  1  0  0  0  0
 16  7  1  0  0  0  0
 17  9  2  0  0  0  0
 18  9  1  0  0  0  0
 19 10  1  0  0  0  0
 20 11  1  0  0  0  0
 21 12  1  0  0  0  0
 22 14  2  0  0  0  0
 23 14  1  0  0  0  0
 24  8  1  0  0  0  0
 24 15  1  0  0  0  0
 25 13  1  0  0  0  0
 25 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0128026

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1C(O)C(OC2=CC(CCC(O)=O)=CC(O)=C2)OC(C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H18O10/c16-7-3-6(1-2-9(17)18)4-8(5-7)24-15-12(21)10(19)11(20)13(25-15)14(22)23/h3-5,10-13,15-16,19-21H,1-2H2,(H,17,18)(H,22,23)

> <INCHI_KEY>
IITQLVPAMWYCDQ-UHFFFAOYSA-N

> <FORMULA>
C15H18O10

> <MOLECULAR_WEIGHT>
358.299

> <EXACT_MASS>
358.08999678

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
33.403128410889536

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[3-(2-carboxyethyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
-0.07

> <JCHEM_LOGP>
-0.4993614283333334

> <ALOGPS_LOGS>
-1.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.7033878450772972

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.000753159478173

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686826770583064

> <JCHEM_POLAR_SURFACE_AREA>
173.98

> <JCHEM_REFRACTIVITY>
77.9402

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.26e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[3-(2-carboxyethyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0128026
     RDKit          3D
6-[3-(2-carboxyethyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
 43 44  0  0  0  0  0  0  0  0999 V2000
    5.5642    0.0206   -2.9979 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3883    0.8031   -2.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1066    1.9832   -1.9591 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4111    0.4942   -0.9696 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7219   -0.8272   -1.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7621   -1.0737   -0.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1823   -1.7511    1.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3139   -2.0002    2.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7690   -2.6845    3.1740 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9969   -1.5480    1.9571 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5668   -0.8698    0.8387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7217   -0.4474    0.7804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3776    0.2464   -0.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4869   -0.4755   -0.7285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3695    0.4232   -1.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2771   -0.1714   -2.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2120   -1.3899   -2.5406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2178    0.6034   -2.9166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2239    0.9946   -0.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2038    0.0593    0.1405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2548    1.1835    1.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0728   -0.0403    1.6871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9187    1.5382    0.3998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0042    1.9250    1.4001 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4521   -0.6406   -0.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7949    2.0866   -1.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9825    0.4051   -0.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6731    1.3055   -0.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2087   -0.8021   -2.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4481   -1.6518   -1.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1985   -2.1133    1.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7189   -3.6750    3.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3386   -1.7609    2.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7747    0.4968   -1.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7895    1.2194   -1.7968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1312    0.2966   -3.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6809    1.9494   -0.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7682    0.3613    0.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6389    1.9687    1.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5499   -0.0648    2.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9689    2.3584   -0.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1067    1.3794    2.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1512   -0.1143   -1.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 15 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 11 25  2  0
 25  6  1  0
 23 13  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  7 31  1  0
  9 32  1  0
 10 33  1  0
 13 34  1  0
 15 35  1  0
 18 36  1  0
 19 37  1  0
 20 38  1  0
 21 39  1  0
 22 40  1  0
 23 41  1  0
 24 42  1  0
 25 43  1  0
M  END

HEADER    PROTEIN                                 20-AUG-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-AUG-19         0                                  
HETATM    1  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335  10.780   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       6.668  11.550   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       4.001  11.550   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    9                                                       
CONECT    3    6    7                                                       
CONECT    4    6    8                                                       
CONECT    5    7    8                                                       
CONECT    6    1    3    4                                                  
CONECT    7    3    5   16                                                  
CONECT    8    4    5   24                                                  
CONECT    9    2   17   18                                                  
CONECT   10   11   12   19                                                  
CONECT   11   10   13   20                                                  
CONECT   12   10   15   21                                                  
CONECT   13   11   14   25                                                  
CONECT   14   13   22   23                                                  
CONECT   15   12   24   25                                                  
CONECT   16    7                                                            
CONECT   17    9                                                            
CONECT   18    9                                                            
CONECT   19   10                                                            
CONECT   20   11                                                            
CONECT   21   12                                                            
CONECT   22   14                                                            
CONECT   23   14                                                            
CONECT   24    8   15                                                       
CONECT   25   13   15                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   52    0
END

COMPND    HMDB0128026
HETATM    1  O1  UNL     1       5.564   0.021  -2.998  1.00  0.00           O  
HETATM    2  C1  UNL     1       5.388   0.803  -2.041  1.00  0.00           C  
HETATM    3  O2  UNL     1       6.107   1.983  -1.959  1.00  0.00           O  
HETATM    4  C2  UNL     1       4.411   0.494  -0.970  1.00  0.00           C  
HETATM    5  C3  UNL     1       3.722  -0.827  -1.221  1.00  0.00           C  
HETATM    6  C4  UNL     1       2.762  -1.074  -0.117  1.00  0.00           C  
HETATM    7  C5  UNL     1       3.182  -1.751   1.006  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.314  -2.000   2.059  1.00  0.00           C  
HETATM    9  O3  UNL     1       2.769  -2.685   3.174  1.00  0.00           O  
HETATM   10  C7  UNL     1       0.997  -1.548   1.957  1.00  0.00           C  
HETATM   11  C8  UNL     1       0.567  -0.870   0.839  1.00  0.00           C  
HETATM   12  O4  UNL     1      -0.722  -0.447   0.780  1.00  0.00           O  
HETATM   13  C9  UNL     1      -1.378   0.246  -0.229  1.00  0.00           C  
HETATM   14  O5  UNL     1      -2.487  -0.476  -0.729  1.00  0.00           O  
HETATM   15  C10 UNL     1      -3.369   0.423  -1.288  1.00  0.00           C  
HETATM   16  C11 UNL     1      -4.277  -0.171  -2.271  1.00  0.00           C  
HETATM   17  O6  UNL     1      -4.212  -1.390  -2.541  1.00  0.00           O  
HETATM   18  O7  UNL     1      -5.218   0.603  -2.917  1.00  0.00           O  
HETATM   19  C12 UNL     1      -4.224   0.995  -0.153  1.00  0.00           C  
HETATM   20  O8  UNL     1      -5.204   0.059   0.140  1.00  0.00           O  
HETATM   21  C13 UNL     1      -3.255   1.183   1.020  1.00  0.00           C  
HETATM   22  O9  UNL     1      -3.073  -0.040   1.687  1.00  0.00           O  
HETATM   23  C14 UNL     1      -1.919   1.538   0.400  1.00  0.00           C  
HETATM   24  O10 UNL     1      -1.004   1.925   1.400  1.00  0.00           O  
HETATM   25  C15 UNL     1       1.452  -0.641  -0.183  1.00  0.00           C  
HETATM   26  H1  UNL     1       6.795   2.087  -1.214  1.00  0.00           H  
HETATM   27  H2  UNL     1       4.982   0.405  -0.019  1.00  0.00           H  
HETATM   28  H3  UNL     1       3.673   1.305  -0.905  1.00  0.00           H  
HETATM   29  H4  UNL     1       3.209  -0.802  -2.218  1.00  0.00           H  
HETATM   30  H5  UNL     1       4.448  -1.652  -1.240  1.00  0.00           H  
HETATM   31  H6  UNL     1       4.198  -2.113   1.112  1.00  0.00           H  
HETATM   32  H7  UNL     1       2.719  -3.675   3.241  1.00  0.00           H  
HETATM   33  H8  UNL     1       0.339  -1.761   2.804  1.00  0.00           H  
HETATM   34  H9  UNL     1      -0.775   0.497  -1.119  1.00  0.00           H  
HETATM   35  H10 UNL     1      -2.790   1.219  -1.797  1.00  0.00           H  
HETATM   36  H11 UNL     1      -6.131   0.297  -3.188  1.00  0.00           H  
HETATM   37  H12 UNL     1      -4.681   1.949  -0.417  1.00  0.00           H  
HETATM   38  H13 UNL     1      -5.768   0.361   0.898  1.00  0.00           H  
HETATM   39  H14 UNL     1      -3.639   1.969   1.690  1.00  0.00           H  
HETATM   40  H15 UNL     1      -3.550  -0.065   2.546  1.00  0.00           H  
HETATM   41  H16 UNL     1      -1.969   2.358  -0.316  1.00  0.00           H  
HETATM   42  H17 UNL     1      -1.107   1.379   2.200  1.00  0.00           H  
HETATM   43  H18 UNL     1       1.151  -0.114  -1.072  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   26
CONECT    4    5   27   28
CONECT    5    6   29   30
CONECT    6    7    7   25
CONECT    7    8   31
CONECT    8    9   10   10
CONECT    9   32
CONECT   10   11   33
CONECT   11   12   25   25
CONECT   12   13
CONECT   13   14   23   34
CONECT   14   15
CONECT   15   16   19   35
CONECT   16   17   17   18
CONECT   18   36
CONECT   19   20   21   37
CONECT   20   38
CONECT   21   22   23   39
CONECT   22   40
CONECT   23   24   41
CONECT   24   42
CONECT   25   43
END

HMDB0128026
     RDKit          3D
6-[3-(2-carboxyethyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
 43 44  0  0  0  0  0  0  0  0999 V2000
    5.5642    0.0206   -2.9979 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3883    0.8031   -2.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1066    1.9832   -1.9591 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4111    0.4942   -0.9696 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7219   -0.8272   -1.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7621   -1.0737   -0.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1823   -1.7511    1.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3139   -2.0002    2.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7690   -2.6845    3.1740 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9969   -1.5480    1.9571 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5668   -0.8698    0.8387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7217   -0.4474    0.7804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3776    0.2464   -0.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4869   -0.4755   -0.7285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3695    0.4232   -1.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2771   -0.1714   -2.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2120   -1.3899   -2.5406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2178    0.6034   -2.9166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2239    0.9946   -0.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2038    0.0593    0.1405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2548    1.1835    1.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0728   -0.0403    1.6871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9187    1.5382    0.3998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0042    1.9250    1.4001 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4521   -0.6406   -0.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7949    2.0866   -1.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9825    0.4051   -0.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6731    1.3055   -0.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2087   -0.8021   -2.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4481   -1.6518   -1.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1985   -2.1133    1.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7189   -3.6750    3.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3386   -1.7609    2.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7747    0.4968   -1.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7895    1.2194   -1.7968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1312    0.2966   -3.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6809    1.9494   -0.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7682    0.3613    0.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6389    1.9687    1.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5499   -0.0648    2.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9689    2.3584   -0.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1067    1.3794    2.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1512   -0.1143   -1.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 15 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 11 25  2  0
 25  6  1  0
 23 13  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  7 31  1  0
  9 32  1  0
 10 33  1  0
 13 34  1  0
 15 35  1  0
 18 36  1  0
 19 37  1  0
 20 38  1  0
 21 39  1  0
 22 40  1  0
 23 41  1  0
 24 42  1  0
 25 43  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
6-[3-(2-Carboxyethyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylate	Generator

Chemical Formula

C₁₅H₁₈O₁₀

Average Molecular Weight

358.299

Monoisotopic Molecular Weight

358.08999678

IUPAC Name

6-[3-(2-carboxyethyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

6-[3-(2-carboxyethyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

OC1C(O)C(OC2=CC(CCC(O)=O)=CC(O)=C2)OC(C1O)C(O)=O

InChI Identifier

InChI=1S/C15H18O10/c16-7-3-6(1-2-9(17)18)4-8(5-7)24-15-12(21)10(19)11(20)13(25-15)14(22)23/h3-5,10-13,15-16,19-21H,1-2H2,(H,17,18)(H,22,23)

InChI Key

IITQLVPAMWYCDQ-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
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Hexose monosaccharide
O-glycosyl compound
3-phenylpropanoic-acid
Phenoxy compound
Phenol ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Beta-hydroxy acid
Phenol
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Hydroxy acid
Monosaccharide
Benzenoid
Oxane
Pyran
Secondary alcohol
Oxacycle
Carboxylic acid
Acetal
Organoheterocyclic compound
Carboxylic acid derivative
Polyol
Hydrocarbon derivative
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: 32966057)

Excreta

Biofluid or Excreta

Urine (PMID: 32966057)

Source

Endogenous

Endogenous (HMDB: HMDB0128026)

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	-0.07	ALOGPS
logP	-0.5	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	3	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	173.98 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	77.94 m³·mol⁻¹	ChemAxon
Polarizability	33.4 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
DarkChem	[M+H]+	186.801	31661259
DarkChem	[M-H]-	179.14	31661259
DeepCCS	[M+H]+	177.092	30932474
DeepCCS	[M-H]-	174.734	30932474
DeepCCS	[M-2H]-	208.38	30932474
DeepCCS	[M+Na]+	183.607	30932474
AllCCS	[M+H]+	180.6	32859911
AllCCS	[M+H-H2O]+	177.8	32859911
AllCCS	[M+NH4]+	183.2	32859911
AllCCS	[M+Na]+	184.0	32859911
AllCCS	[M-H]-	177.3	32859911
AllCCS	[M+Na-2H]-	177.3	32859911
AllCCS	[M+HCOO]-	177.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6-[3-(2-carboxyethyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid	OC1C(O)C(OC2=CC(CCC(O)=O)=CC(O)=C2)OC(C1O)C(O)=O	5031.1	Standard polar	33892256
6-[3-(2-carboxyethyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid	OC1C(O)C(OC2=CC(CCC(O)=O)=CC(O)=C2)OC(C1O)C(O)=O	3262.9	Standard non polar	33892256
6-[3-(2-carboxyethyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid	OC1C(O)C(OC2=CC(CCC(O)=O)=CC(O)=C2)OC(C1O)C(O)=O	3291.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
6-[3-(2-carboxyethyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,1TMS,isomer #1	C[Si](C)(C)OC1C(O)C(OC2=CC(O)=CC(CCC(=O)O)=C2)OC(C(=O)O)C1O	3258.0	Semi standard non polar	33892256
6-[3-(2-carboxyethyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,1TMS,isomer #2	C[Si](C)(C)OC1C(OC2=CC(O)=CC(CCC(=O)O)=C2)OC(C(=O)O)C(O)C1O	3258.9	Semi standard non polar	33892256
6-[3-(2-carboxyethyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,1TMS,isomer #3	C[Si](C)(C)OC(=O)CCC1=CC(O)=CC(OC2OC(C(=O)O)C(O)C(O)C2O)=C1	3214.9	Semi standard non polar	33892256
6-[3-(2-carboxyethyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,1TMS,isomer #4	C[Si](C)(C)OC1=CC(CCC(=O)O)=CC(OC2OC(C(=O)O)C(O)C(O)C2O)=C1	3256.6	Semi standard non polar	33892256
6-[3-(2-carboxyethyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,1TMS,isomer #5	C[Si](C)(C)OC1C(C(=O)O)OC(OC2=CC(O)=CC(CCC(=O)O)=C2)C(O)C1O	3250.1	Semi standard non polar	33892256
6-[3-(2-carboxyethyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,1TMS,isomer #6	C[Si](C)(C)OC(=O)C1OC(OC2=CC(O)=CC(CCC(=O)O)=C2)C(O)C(O)C1O	3233.0	Semi standard non polar	33892256
6-[3-(2-carboxyethyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #1	C[Si](C)(C)OC1C(OC2=CC(O)=CC(CCC(=O)O)=C2)OC(C(=O)O)C(O)C1O[Si](C)(C)C	3244.4	Semi standard non polar	33892256
6-[3-(2-carboxyethyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #10	C[Si](C)(C)OC(=O)CCC1=CC(OC2OC(C(=O)O)C(O)C(O)C2O)=CC(O[Si](C)(C)C)=C1	3166.6	Semi standard non polar	33892256
6-[3-(2-carboxyethyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #11	C[Si](C)(C)OC(=O)CCC1=CC(O)=CC(OC2OC(C(=O)O[Si](C)(C)C)C(O)C(O)C2O)=C1	3142.3	Semi standard non polar	33892256
6-[3-(2-carboxyethyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #12	C[Si](C)(C)OC(=O)CCC1=CC(O)=CC(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O)C2O)=C1	3151.7	Semi standard non polar	33892256
6-[3-(2-carboxyethyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #13	C[Si](C)(C)OC(=O)C1OC(OC2=CC(CCC(=O)O)=CC(O[Si](C)(C)C)=C2)C(O)C(O)C1O	3185.5	Semi standard non polar	33892256
6-[3-(2-carboxyethyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #14	C[Si](C)(C)OC1=CC(CCC(=O)O)=CC(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O)C2O)=C1	3192.8	Semi standard non polar	33892256
6-[3-(2-carboxyethyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #15	C[Si](C)(C)OC(=O)C1OC(OC2=CC(O)=CC(CCC(=O)O)=C2)C(O)C(O)C1O[Si](C)(C)C	3222.0	Semi standard non polar	33892256
6-[3-(2-carboxyethyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #2	C[Si](C)(C)OC1=CC(CCC(=O)O)=CC(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C)C2O)=C1	3192.2	Semi standard non polar	33892256
6-[3-(2-carboxyethyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #3	C[Si](C)(C)OC(=O)CCC1=CC(O)=CC(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C)C2O)=C1	3144.2	Semi standard non polar	33892256
6-[3-(2-carboxyethyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #4	C[Si](C)(C)OC(=O)C1OC(OC2=CC(O)=CC(CCC(=O)O)=C2)C(O)C(O[Si](C)(C)C)C1O	3214.9	Semi standard non polar	33892256
6-[3-(2-carboxyethyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #5	C[Si](C)(C)OC1C(C(=O)O)OC(OC2=CC(O)=CC(CCC(=O)O)=C2)C(O)C1O[Si](C)(C)C	3232.7	Semi standard non polar	33892256
6-[3-(2-carboxyethyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #6	C[Si](C)(C)OC1=CC(CCC(=O)O)=CC(OC2OC(C(=O)O)C(O)C(O)C2O[Si](C)(C)C)=C1	3210.9	Semi standard non polar	33892256
6-[3-(2-carboxyethyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #7	C[Si](C)(C)OC(=O)CCC1=CC(O)=CC(OC2OC(C(=O)O)C(O)C(O)C2O[Si](C)(C)C)=C1	3172.0	Semi standard non polar	33892256
6-[3-(2-carboxyethyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #8	C[Si](C)(C)OC(=O)C1OC(OC2=CC(O)=CC(CCC(=O)O)=C2)C(O[Si](C)(C)C)C(O)C1O	3235.3	Semi standard non polar	33892256
6-[3-(2-carboxyethyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #9	C[Si](C)(C)OC1C(OC2=CC(O)=CC(CCC(=O)O)=C2)OC(C(=O)O)C(O[Si](C)(C)C)C1O	3233.7	Semi standard non polar	33892256
6-[3-(2-carboxyethyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #1	C[Si](C)(C)OC1=CC(CCC(=O)O)=CC(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	3200.4	Semi standard non polar	33892256
6-[3-(2-carboxyethyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #10	C[Si](C)(C)OC(=O)C1OC(OC2=CC(O)=CC(CCC(=O)O)=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3186.3	Semi standard non polar	33892256
6-[3-(2-carboxyethyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #11	C[Si](C)(C)OC(=O)CCC1=CC(OC2OC(C(=O)O)C(O)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1	3093.6	Semi standard non polar	33892256
6-[3-(2-carboxyethyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #12	C[Si](C)(C)OC(=O)C1OC(OC2=CC(CCC(=O)O)=CC(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O)C1O	3149.7	Semi standard non polar	33892256
6-[3-(2-carboxyethyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #13	C[Si](C)(C)OC1=CC(CCC(=O)O)=CC(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1	3184.8	Semi standard non polar	33892256
6-[3-(2-carboxyethyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #14	C[Si](C)(C)OC(=O)CCC1=CC(O)=CC(OC2OC(C(=O)O[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=C1	3089.4	Semi standard non polar	33892256
6-[3-(2-carboxyethyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #15	C[Si](C)(C)OC(=O)CCC1=CC(O)=CC(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1	3134.8	Semi standard non polar	33892256
6-[3-(2-carboxyethyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #16	C[Si](C)(C)OC(=O)C1OC(OC2=CC(O)=CC(CCC(=O)O)=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3208.2	Semi standard non polar	33892256
6-[3-(2-carboxyethyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #17	C[Si](C)(C)OC(=O)CCC1=CC(OC2OC(C(=O)O[Si](C)(C)C)C(O)C(O)C2O)=CC(O[Si](C)(C)C)=C1	3046.8	Semi standard non polar	33892256
6-[3-(2-carboxyethyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #18	C[Si](C)(C)OC(=O)CCC1=CC(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O)C2O)=CC(O[Si](C)(C)C)=C1	3088.4	Semi standard non polar	33892256
6-[3-(2-carboxyethyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #19	C[Si](C)(C)OC(=O)CCC1=CC(O)=CC(OC2OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=C1	3069.0	Semi standard non polar	33892256
6-[3-(2-carboxyethyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #2	C[Si](C)(C)OC(=O)CCC1=CC(O)=CC(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	3124.3	Semi standard non polar	33892256
6-[3-(2-carboxyethyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #20	C[Si](C)(C)OC(=O)C1OC(OC2=CC(CCC(=O)O)=CC(O[Si](C)(C)C)=C2)C(O)C(O)C1O[Si](C)(C)C	3132.2	Semi standard non polar	33892256
6-[3-(2-carboxyethyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #3	C[Si](C)(C)OC(=O)C1OC(OC2=CC(O)=CC(CCC(=O)O)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3208.1	Semi standard non polar	33892256
6-[3-(2-carboxyethyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #4	C[Si](C)(C)OC1C(OC2=CC(O)=CC(CCC(=O)O)=C2)OC(C(=O)O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3244.2	Semi standard non polar	33892256
6-[3-(2-carboxyethyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #5	C[Si](C)(C)OC(=O)CCC1=CC(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1	3087.5	Semi standard non polar	33892256
6-[3-(2-carboxyethyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #6	C[Si](C)(C)OC(=O)C1OC(OC2=CC(CCC(=O)O)=CC(O[Si](C)(C)C)=C2)C(O)C(O[Si](C)(C)C)C1O	3097.7	Semi standard non polar	33892256
6-[3-(2-carboxyethyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #7	C[Si](C)(C)OC1=CC(CCC(=O)O)=CC(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1	3177.7	Semi standard non polar	33892256
6-[3-(2-carboxyethyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #8	C[Si](C)(C)OC(=O)CCC1=CC(O)=CC(OC2OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=C1	3046.0	Semi standard non polar	33892256
6-[3-(2-carboxyethyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #9	C[Si](C)(C)OC(=O)CCC1=CC(O)=CC(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1	3114.4	Semi standard non polar	33892256
6-[3-(2-carboxyethyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #1	C[Si](C)(C)OC(=O)CCC1=CC(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1	3093.8	Semi standard non polar	33892256
6-[3-(2-carboxyethyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #10	C[Si](C)(C)OC(=O)CCC1=CC(O)=CC(OC2OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1	3063.6	Semi standard non polar	33892256
6-[3-(2-carboxyethyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #11	C[Si](C)(C)OC(=O)CCC1=CC(OC2OC(C(=O)O[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1	3046.1	Semi standard non polar	33892256
6-[3-(2-carboxyethyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #12	C[Si](C)(C)OC(=O)CCC1=CC(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1	3103.4	Semi standard non polar	33892256
6-[3-(2-carboxyethyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #13	C[Si](C)(C)OC(=O)C1OC(OC2=CC(CCC(=O)O)=CC(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3137.1	Semi standard non polar	33892256
6-[3-(2-carboxyethyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #14	C[Si](C)(C)OC(=O)CCC1=CC(O)=CC(OC2OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1	3105.3	Semi standard non polar	33892256
6-[3-(2-carboxyethyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #15	C[Si](C)(C)OC(=O)CCC1=CC(OC2OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=CC(O[Si](C)(C)C)=C1	3032.0	Semi standard non polar	33892256
6-[3-(2-carboxyethyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #2	C[Si](C)(C)OC(=O)C1OC(OC2=CC(CCC(=O)O)=CC(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3126.3	Semi standard non polar	33892256
6-[3-(2-carboxyethyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #3	C[Si](C)(C)OC1=CC(CCC(=O)O)=CC(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	3189.0	Semi standard non polar	33892256
6-[3-(2-carboxyethyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #4	C[Si](C)(C)OC(=O)CCC1=CC(O)=CC(OC2OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	3079.5	Semi standard non polar	33892256
6-[3-(2-carboxyethyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #5	C[Si](C)(C)OC(=O)CCC1=CC(O)=CC(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	3133.3	Semi standard non polar	33892256
6-[3-(2-carboxyethyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #6	C[Si](C)(C)OC(=O)C1OC(OC2=CC(O)=CC(CCC(=O)O)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3204.9	Semi standard non polar	33892256
6-[3-(2-carboxyethyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #7	C[Si](C)(C)OC(=O)CCC1=CC(OC2OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1	3020.8	Semi standard non polar	33892256
6-[3-(2-carboxyethyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #8	C[Si](C)(C)OC(=O)CCC1=CC(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1	3093.5	Semi standard non polar	33892256
6-[3-(2-carboxyethyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #9	C[Si](C)(C)OC(=O)C1OC(OC2=CC(CCC(=O)O)=CC(O[Si](C)(C)C)=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3108.9	Semi standard non polar	33892256
6-[3-(2-carboxyethyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,5TMS,isomer #1	C[Si](C)(C)OC(=O)CCC1=CC(OC2OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1	3056.1	Semi standard non polar	33892256
6-[3-(2-carboxyethyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,5TMS,isomer #2	C[Si](C)(C)OC(=O)CCC1=CC(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1	3095.9	Semi standard non polar	33892256
6-[3-(2-carboxyethyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,5TMS,isomer #3	C[Si](C)(C)OC(=O)C1OC(OC2=CC(CCC(=O)O)=CC(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3142.1	Semi standard non polar	33892256
6-[3-(2-carboxyethyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,5TMS,isomer #4	C[Si](C)(C)OC(=O)CCC1=CC(O)=CC(OC2OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	3114.4	Semi standard non polar	33892256
6-[3-(2-carboxyethyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,5TMS,isomer #5	C[Si](C)(C)OC(=O)CCC1=CC(OC2OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1	3047.4	Semi standard non polar	33892256
6-[3-(2-carboxyethyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,5TMS,isomer #6	C[Si](C)(C)OC(=O)CCC1=CC(OC2OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1	3074.0	Semi standard non polar	33892256
6-[3-(2-carboxyethyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,6TMS,isomer #1	C[Si](C)(C)OC(=O)CCC1=CC(OC2OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1	3072.2	Semi standard non polar	33892256
6-[3-(2-carboxyethyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(O)C(OC2=CC(O)=CC(CCC(=O)O)=C2)OC(C(=O)O)C1O	3528.2	Semi standard non polar	33892256
6-[3-(2-carboxyethyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(OC2=CC(O)=CC(CCC(=O)O)=C2)OC(C(=O)O)C(O)C1O	3525.8	Semi standard non polar	33892256
6-[3-(2-carboxyethyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CCC1=CC(O)=CC(OC2OC(C(=O)O)C(O)C(O)C2O)=C1	3495.2	Semi standard non polar	33892256
6-[3-(2-carboxyethyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(CCC(=O)O)=CC(OC2OC(C(=O)O)C(O)C(O)C2O)=C1	3497.4	Semi standard non polar	33892256
6-[3-(2-carboxyethyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(C(=O)O)OC(OC2=CC(O)=CC(CCC(=O)O)=C2)C(O)C1O	3503.6	Semi standard non polar	33892256
6-[3-(2-carboxyethyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC(O)=CC(CCC(=O)O)=C2)C(O)C(O)C1O	3496.2	Semi standard non polar	33892256
6-[3-(2-carboxyethyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(OC2=CC(O)=CC(CCC(=O)O)=C2)OC(C(=O)O)C(O)C1O[Si](C)(C)C(C)(C)C	3689.1	Semi standard non polar	33892256
6-[3-(2-carboxyethyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)CCC1=CC(OC2OC(C(=O)O)C(O)C(O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1	3664.8	Semi standard non polar	33892256
6-[3-(2-carboxyethyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)CCC1=CC(O)=CC(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=C1	3612.1	Semi standard non polar	33892256
6-[3-(2-carboxyethyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)CCC1=CC(O)=CC(OC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C1	3611.0	Semi standard non polar	33892256
6-[3-(2-carboxyethyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC(CCC(=O)O)=CC(O[Si](C)(C)C(C)(C)C)=C2)C(O)C(O)C1O	3632.2	Semi standard non polar	33892256
6-[3-(2-carboxyethyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC(CCC(=O)O)=CC(OC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C1	3630.4	Semi standard non polar	33892256
6-[3-(2-carboxyethyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC(O)=CC(CCC(=O)O)=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3643.7	Semi standard non polar	33892256
6-[3-(2-carboxyethyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(CCC(=O)O)=CC(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C1	3645.1	Semi standard non polar	33892256
6-[3-(2-carboxyethyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CCC1=CC(O)=CC(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C1	3629.4	Semi standard non polar	33892256
6-[3-(2-carboxyethyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC(O)=CC(CCC(=O)O)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3640.9	Semi standard non polar	33892256
6-[3-(2-carboxyethyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(C(=O)O)OC(OC2=CC(O)=CC(CCC(=O)O)=C2)C(O)C1O[Si](C)(C)C(C)(C)C	3658.5	Semi standard non polar	33892256
6-[3-(2-carboxyethyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC(CCC(=O)O)=CC(OC2OC(C(=O)O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C1	3650.3	Semi standard non polar	33892256
6-[3-(2-carboxyethyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)CCC1=CC(O)=CC(OC2OC(C(=O)O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C1	3638.1	Semi standard non polar	33892256
6-[3-(2-carboxyethyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC(O)=CC(CCC(=O)O)=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3662.4	Semi standard non polar	33892256
6-[3-(2-carboxyethyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1C(OC2=CC(O)=CC(CCC(=O)O)=C2)OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C1O	3678.0	Semi standard non polar	33892256
6-[3-(2-carboxyethyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(CCC(=O)O)=CC(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C1	3814.7	Semi standard non polar	33892256
6-[3-(2-carboxyethyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC(O)=CC(CCC(=O)O)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3767.2	Semi standard non polar	33892256
6-[3-(2-carboxyethyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)CCC1=CC(OC2OC(C(=O)O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1	3808.1	Semi standard non polar	33892256
6-[3-(2-carboxyethyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC(CCC(=O)O)=CC(O[Si](C)(C)C(C)(C)C)=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3789.5	Semi standard non polar	33892256
6-[3-(2-carboxyethyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC(CCC(=O)O)=CC(OC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=C1	3801.7	Semi standard non polar	33892256
6-[3-(2-carboxyethyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)CCC1=CC(O)=CC(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C1	3737.1	Semi standard non polar	33892256
6-[3-(2-carboxyethyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)CCC1=CC(O)=CC(OC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=C1	3756.0	Semi standard non polar	33892256
6-[3-(2-carboxyethyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC(O)=CC(CCC(=O)O)=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3805.7	Semi standard non polar	33892256
6-[3-(2-carboxyethyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC(=O)CCC1=CC(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1	3769.7	Semi standard non polar	33892256
6-[3-(2-carboxyethyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC(=O)CCC1=CC(OC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1	3799.0	Semi standard non polar	33892256
6-[3-(2-carboxyethyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC(=O)CCC1=CC(O)=CC(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C1	3720.5	Semi standard non polar	33892256
6-[3-(2-carboxyethyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCC1=CC(O)=CC(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C1	3764.4	Semi standard non polar	33892256
6-[3-(2-carboxyethyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC(CCC(=O)O)=CC(O[Si](C)(C)C(C)(C)C)=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3772.2	Semi standard non polar	33892256
6-[3-(2-carboxyethyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC(O)=CC(CCC(=O)O)=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3778.9	Semi standard non polar	33892256
6-[3-(2-carboxyethyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(OC2=CC(O)=CC(CCC(=O)O)=C2)OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3815.3	Semi standard non polar	33892256
6-[3-(2-carboxyethyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CCC1=CC(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1	3820.1	Semi standard non polar	33892256
6-[3-(2-carboxyethyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC(CCC(=O)O)=CC(O[Si](C)(C)C(C)(C)C)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3797.4	Semi standard non polar	33892256
6-[3-(2-carboxyethyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC(CCC(=O)O)=CC(OC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=C1	3797.6	Semi standard non polar	33892256
6-[3-(2-carboxyethyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)CCC1=CC(O)=CC(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C1	3739.1	Semi standard non polar	33892256
6-[3-(2-carboxyethyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)CCC1=CC(O)=CC(OC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=C1	3746.4	Semi standard non polar	33892256
6-[3-(2-carboxyethyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC1=CC(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1	3964.0	Semi standard non polar	33892256
6-[3-(2-carboxyethyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)CCC1=CC(O)=CC(OC2OC(C(=O)O[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)C2O)=C1	3892.0	Semi standard non polar	33892256
6-[3-(2-carboxyethyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)CCC1=CC(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1	3916.2	Semi standard non polar	33892256
6-[3-(2-carboxyethyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)CCC1=CC(OC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1	3963.2	Semi standard non polar	33892256
6-[3-(2-carboxyethyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC(CCC(=O)O)=CC(O[Si](C)(C)C(C)(C)C)=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3978.7	Semi standard non polar	33892256
6-[3-(2-carboxyethyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)CCC1=CC(O)=CC(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=C1	3922.3	Semi standard non polar	33892256
6-[3-(2-carboxyethyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)CCC1=CC(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1	3902.2	Semi standard non polar	33892256
6-[3-(2-carboxyethyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC(CCC(=O)O)=CC(O[Si](C)(C)C(C)(C)C)=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3958.6	Semi standard non polar	33892256
6-[3-(2-carboxyethyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(CCC(=O)O)=CC(OC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C1	3979.2	Semi standard non polar	33892256
6-[3-(2-carboxyethyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CCC1=CC(O)=CC(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C1	3892.5	Semi standard non polar	33892256
6-[3-(2-carboxyethyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CCC1=CC(O)=CC(OC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C1	3896.5	Semi standard non polar	33892256
6-[3-(2-carboxyethyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC(O)=CC(CCC(=O)O)=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3945.9	Semi standard non polar	33892256
6-[3-(2-carboxyethyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)CCC1=CC(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1	3915.9	Semi standard non polar	33892256
6-[3-(2-carboxyethyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)CCC1=CC(OC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1	3959.2	Semi standard non polar	33892256
6-[3-(2-carboxyethyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC(CCC(=O)O)=CC(O[Si](C)(C)C(C)(C)C)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3952.8	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 - 6-[3-(2-carboxyethyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid GC-MS (4 TMS) - 70eV, Positive	splash10-001i-3241159000-0c252277417d96352dc6	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-[3-(2-carboxyethyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0btl-9474000000-55f25ede95d35e10824a	2017-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-[3-(2-carboxyethyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 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 - 6-[3-(2-carboxyethyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 10V, Positive-QTOF	splash10-00l6-0709000000-051f936e95baf5f553f7	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-[3-(2-carboxyethyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 20V, Positive-QTOF	splash10-0159-0900000000-37d090c0ec569f1ed4ac	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-[3-(2-carboxyethyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 40V, Positive-QTOF	splash10-00kr-1900000000-1da04888ff8221e312e6	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-[3-(2-carboxyethyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 10V, Negative-QTOF	splash10-0bu0-1619000000-279803427b4373af1255	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-[3-(2-carboxyethyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 20V, Negative-QTOF	splash10-01qi-1912000000-eba6127c6bf3cc1e3ae8	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-[3-(2-carboxyethyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 40V, Negative-QTOF	splash10-01qi-2900000000-55a8bd4901df7e195dc5	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-[3-(2-carboxyethyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 10V, Positive-QTOF	splash10-0007-0329000000-0fdebfdb8cffb02ec33a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-[3-(2-carboxyethyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 20V, Positive-QTOF	splash10-00rt-0943000000-23c3be384dda9d0a7737	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-[3-(2-carboxyethyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 40V, Positive-QTOF	splash10-0229-1900000000-1bbfcd0bace46d55b98d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-[3-(2-carboxyethyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 10V, Negative-QTOF	splash10-053i-0907000000-f85ba78acb65bc9a119a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-[3-(2-carboxyethyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 20V, Negative-QTOF	splash10-000i-0900000000-185ba985e477ecac26ef	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-[3-(2-carboxyethyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 40V, Negative-QTOF	splash10-000i-0900000000-10f91b70b0e7088fe13d	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

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	Adult (>18 years old)	Both	Normal	32966057	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	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

FDB086884

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131834401

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

Djoumbou Feunang, Yannick (2017). Cheminformatics Tools for Enabling Metabolomics, 2017 (PhD thesis). University of Alberta.

Showing metabocard for 6-[3-(2-carboxyethyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (HMDB0128026)

MOL for HMDB0128026 (6-[3-(2-carboxyethyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D MOL for HMDB0128026 (6-[3-(2-carboxyethyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D SDF for HMDB0128026 (6-[3-(2-carboxyethyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D-SDF for HMDB0128026 (6-[3-(2-carboxyethyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

PDB for HMDB0128026 (6-[3-(2-carboxyethyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D PDB for HMDB0128026 (6-[3-(2-carboxyethyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

SMILES for HMDB0128026 (6-[3-(2-carboxyethyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

INCHI for HMDB0128026 (6-[3-(2-carboxyethyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

Structure for HMDB0128026 (6-[3-(2-carboxyethyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D Structure for HMDB0128026 (6-[3-(2-carboxyethyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra