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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2017-11-30 21:00:54 UTC

Update Date

2022-09-22 18:34:31 UTC

HMDB ID

HMDB0240252

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Salicyluric beta-D-glucuronide

Description

salicyluric beta-D-glucuronide, also known as 1-O-salicyluroyl-b-D-glucuronate, 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 salicyluric beta-D-glucuronide.

Structure

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

      
  Mrv1652301021820212D          

 26 27  0  0  1  0            999 V2000
    8.3180   -8.7447    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8893   -8.7447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6038   -8.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6038   -7.5075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7589   -8.7371    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7628   -9.5734    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0405   -8.3189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4736   -8.3226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0517   -9.9915    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4812   -9.9840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3219   -9.5811    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0556  -10.8165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6111   -9.9991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0885   -9.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8025  -10.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0898   -8.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5175   -9.5912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8048   -8.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5186   -8.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3736  -10.0008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3759   -8.3507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6609   -8.7623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3772   -7.5258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9025   -8.3238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1877   -8.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1872   -9.5607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  1  0  0  0
  6  9  1  0  0  0  0
  6 10  1  6  0  0  0
  7  1  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  1  0  0  0
 11 13  1  6  0  0  0
  1 11  1  0  0  0  0
 15 14  1  0  0  0  0
 16 14  2  0  0  0  0
 17 15  2  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 14  1  0  0  0  0
 21 16  1  0  0  0  0
 22 21  1  0  0  0  0
 23 21  2  0  0  0  0
 24 22  1  0  0  0  0
 26 25  2  0  0  0  0
  8 25  1  0  0  0  0
 24 25  1  0  0  0  0
M  END

HMDB0240252
     RDKit          3D
Salicyluric beta-D-glucuronide
 43 44  0  0  0  0  0  0  0  0999 V2000
    0.6653    0.1056    0.2772 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2205   -0.9765    0.7244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1308   -2.1251    0.9269 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4670   -1.7432    0.5102 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7062   -1.3639   -0.8079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6891   -1.3822   -1.5954 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9666   -0.9563   -1.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0083   -0.6118   -2.7237 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1581   -0.2130   -3.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3446   -0.1348   -2.6596 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3074   -0.4729   -1.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1412   -0.8793   -0.6893 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1994   -1.2022    0.6567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1313   -1.0374    1.0107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0393    0.0078    0.8422 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5964    0.4108    2.0526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2672    1.6227    1.8654 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6498    2.1626    3.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3817    1.5700    4.2648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3352    3.3681    3.2950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4617    1.3407    0.9874 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3217    2.4197    0.8931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9304    0.9340   -0.3891 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9906    0.7061   -1.2687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1160   -0.3252   -0.1768 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4998   -0.7571   -1.3398 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7665   -2.9898    0.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1523   -2.3628    2.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2036   -1.7695    1.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0912   -0.6552   -3.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1464    0.0441   -4.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2545    0.1806   -3.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2204   -0.4265   -0.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0434   -1.1603    1.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4841    0.8890    0.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6019    2.3664    1.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2884    4.0889    2.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9540    0.4290    1.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1015    2.2400    1.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2959    1.7479   -0.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2444   -0.2609   -1.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8186   -1.0932    0.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3730   -1.7350   -1.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  2 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 17 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 12  7  1  0
 25 15  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  8 30  1  0
  9 31  1  0
 10 32  1  0
 11 33  1  0
 13 34  1  0
 15 35  1  6
 17 36  1  6
 20 37  1  0
 21 38  1  1
 22 39  1  0
 23 40  1  6
 24 41  1  0
 25 42  1  1
 26 43  1  0
M  END

      
  Mrv1652301021820212D          

 26 27  0  0  1  0            999 V2000
    8.3180   -8.7447    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8893   -8.7447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6038   -8.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6038   -7.5075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7589   -8.7371    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7628   -9.5734    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0405   -8.3189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4736   -8.3226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0517   -9.9915    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4812   -9.9840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3219   -9.5811    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0556  -10.8165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6111   -9.9991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0885   -9.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8025  -10.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0898   -8.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5175   -9.5912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8048   -8.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5186   -8.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3736  -10.0008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3759   -8.3507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6609   -8.7623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3772   -7.5258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9025   -8.3238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1877   -8.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1872   -9.5607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  1  0  0  0
  6  9  1  0  0  0  0
  6 10  1  6  0  0  0
  7  1  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  1  0  0  0
 11 13  1  6  0  0  0
  1 11  1  0  0  0  0
 15 14  1  0  0  0  0
 16 14  2  0  0  0  0
 17 15  2  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 14  1  0  0  0  0
 21 16  1  0  0  0  0
 22 21  1  0  0  0  0
 23 21  2  0  0  0  0
 24 22  1  0  0  0  0
 26 25  2  0  0  0  0
  8 25  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0240252

> <DATABASE_NAME>
hmdb

> <SMILES>
O[C@@H]1[C@@H](O)[C@H](OC(=O)CNC(=O)C2=C(O)C=CC=C2)O[C@@H]([C@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H17NO10/c17-7-4-2-1-3-6(7)13(22)16-5-8(18)25-15-11(21)9(19)10(20)12(26-15)14(23)24/h1-4,9-12,15,17,19-21H,5H2,(H,16,22)(H,23,24)/t9-,10-,11+,12-,15+/m0/s1

> <INCHI_KEY>
OEPADIDIUZTYOX-QKZHPOIUSA-N

> <FORMULA>
C15H17NO10

> <MOLECULAR_WEIGHT>
371.298

> <EXACT_MASS>
371.085245751

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
33.32763171599517

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-({2-[(2-hydroxyphenyl)formamido]acetyl}oxy)oxane-2-carboxylic acid

> <ALOGPS_LOGP>
-1.00

> <JCHEM_LOGP>
-1.0758133926666664

> <ALOGPS_LOGS>
-1.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.185904362558459

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.059979188107417

> <JCHEM_PKA_STRONGEST_BASIC>
-1.854053862263446

> <JCHEM_POLAR_SURFACE_AREA>
182.85

> <JCHEM_REFRACTIVITY>
80.39719999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.77e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-({2-[(2-hydroxyphenyl)formamido]acetyl}oxy)oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0240252
     RDKit          3D
Salicyluric beta-D-glucuronide
 43 44  0  0  0  0  0  0  0  0999 V2000
    0.6653    0.1056    0.2772 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2205   -0.9765    0.7244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1308   -2.1251    0.9269 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4670   -1.7432    0.5102 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7062   -1.3639   -0.8079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6891   -1.3822   -1.5954 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9666   -0.9563   -1.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0083   -0.6118   -2.7237 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1581   -0.2130   -3.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3446   -0.1348   -2.6596 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3074   -0.4729   -1.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1412   -0.8793   -0.6893 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1994   -1.2022    0.6567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1313   -1.0374    1.0107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0393    0.0078    0.8422 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5964    0.4108    2.0526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2672    1.6227    1.8654 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6498    2.1626    3.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3817    1.5700    4.2648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3352    3.3681    3.2950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4617    1.3407    0.9874 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3217    2.4197    0.8931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9304    0.9340   -0.3891 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9906    0.7061   -1.2687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1160   -0.3252   -0.1768 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4998   -0.7571   -1.3398 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7665   -2.9898    0.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1523   -2.3628    2.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2036   -1.7695    1.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0912   -0.6552   -3.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1464    0.0441   -4.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2545    0.1806   -3.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2204   -0.4265   -0.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0434   -1.1603    1.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4841    0.8890    0.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6019    2.3664    1.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2884    4.0889    2.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9540    0.4290    1.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1015    2.2400    1.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2959    1.7479   -0.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2444   -0.2609   -1.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8186   -1.0932    0.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3730   -1.7350   -1.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  2 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 17 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 12  7  1  0
 25 15  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  8 30  1  0
  9 31  1  0
 10 32  1  0
 11 33  1  0
 13 34  1  0
 15 35  1  6
 17 36  1  6
 20 37  1  0
 21 38  1  1
 22 39  1  0
 23 40  1  6
 24 41  1  0
 25 42  1  1
 26 43  1  0
M  END

HEADER    PROTEIN                                 02-JAN-18   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-JAN-18         0                                  
HETATM    1  C   UNK     0      15.527 -16.323   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      12.860 -16.323   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      14.194 -15.554   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      14.194 -14.014   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      18.217 -16.309   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      18.224 -17.870   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      16.876 -15.529   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      19.551 -15.536   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      16.897 -18.651   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      19.565 -18.637   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      15.534 -17.885   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      16.904 -20.191   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      14.207 -18.665   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      26.299 -17.900   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      27.631 -18.672   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      26.301 -16.360   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      28.966 -17.904   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      27.636 -15.592   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      28.968 -16.364   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      24.964 -18.668   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      24.968 -15.588   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0      23.634 -16.356   0.000  0.00  0.00           N+0
HETATM   23  O   UNK     0      24.971 -14.048   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      22.218 -15.538   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      20.884 -16.307   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      20.883 -17.847   0.000  0.00  0.00           O+0
CONECT    1    3    7   11                                                  
CONECT    2    3                                                            
CONECT    3    1    2    4                                                  
CONECT    4    3                                                            
CONECT    5    6    7    8                                                  
CONECT    6    5    9   10                                                  
CONECT    7    5    1                                                       
CONECT    8    5   25                                                       
CONECT    9    6   11   12                                                  
CONECT   10    6                                                            
CONECT   11    9   13    1                                                  
CONECT   12    9                                                            
CONECT   13   11                                                            
CONECT   14   15   16   20                                                  
CONECT   15   14   17                                                       
CONECT   16   14   18   21                                                  
CONECT   17   15   19                                                       
CONECT   18   16   19                                                       
CONECT   19   17   18                                                       
CONECT   20   14                                                            
CONECT   21   16   22   23                                                  
CONECT   22   21   24                                                       
CONECT   23   21                                                            
CONECT   24   22   25                                                       
CONECT   25   26    8   24                                                  
CONECT   26   25                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   54    0
END

COMPND    HMDB0240252
HETATM    1  O1  UNL     1       0.665   0.106   0.277  1.00  0.00           O  
HETATM    2  C1  UNL     1       0.220  -0.976   0.724  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.131  -2.125   0.927  1.00  0.00           C  
HETATM    4  N1  UNL     1       2.467  -1.743   0.510  1.00  0.00           N  
HETATM    5  C3  UNL     1       2.706  -1.364  -0.808  1.00  0.00           C  
HETATM    6  O2  UNL     1       1.689  -1.382  -1.595  1.00  0.00           O  
HETATM    7  C4  UNL     1       3.967  -0.956  -1.376  1.00  0.00           C  
HETATM    8  C5  UNL     1       4.008  -0.612  -2.724  1.00  0.00           C  
HETATM    9  C6  UNL     1       5.158  -0.213  -3.351  1.00  0.00           C  
HETATM   10  C7  UNL     1       6.345  -0.135  -2.660  1.00  0.00           C  
HETATM   11  C8  UNL     1       6.307  -0.473  -1.334  1.00  0.00           C  
HETATM   12  C9  UNL     1       5.141  -0.879  -0.689  1.00  0.00           C  
HETATM   13  O3  UNL     1       5.199  -1.202   0.657  1.00  0.00           O  
HETATM   14  O4  UNL     1      -1.131  -1.037   1.011  1.00  0.00           O  
HETATM   15  C10 UNL     1      -2.039   0.008   0.842  1.00  0.00           C  
HETATM   16  O5  UNL     1      -2.596   0.411   2.053  1.00  0.00           O  
HETATM   17  C11 UNL     1      -3.267   1.623   1.865  1.00  0.00           C  
HETATM   18  C12 UNL     1      -3.650   2.163   3.176  1.00  0.00           C  
HETATM   19  O6  UNL     1      -3.382   1.570   4.265  1.00  0.00           O  
HETATM   20  O7  UNL     1      -4.335   3.368   3.295  1.00  0.00           O  
HETATM   21  C13 UNL     1      -4.462   1.341   0.987  1.00  0.00           C  
HETATM   22  O8  UNL     1      -5.322   2.420   0.893  1.00  0.00           O  
HETATM   23  C14 UNL     1      -3.930   0.934  -0.389  1.00  0.00           C  
HETATM   24  O9  UNL     1      -4.991   0.706  -1.269  1.00  0.00           O  
HETATM   25  C15 UNL     1      -3.116  -0.325  -0.177  1.00  0.00           C  
HETATM   26  O10 UNL     1      -2.500  -0.757  -1.340  1.00  0.00           O  
HETATM   27  H1  UNL     1       0.766  -2.990   0.323  1.00  0.00           H  
HETATM   28  H2  UNL     1       1.152  -2.363   2.003  1.00  0.00           H  
HETATM   29  H3  UNL     1       3.204  -1.769   1.226  1.00  0.00           H  
HETATM   30  H4  UNL     1       3.091  -0.655  -3.326  1.00  0.00           H  
HETATM   31  H5  UNL     1       5.146   0.044  -4.393  1.00  0.00           H  
HETATM   32  H6  UNL     1       7.255   0.181  -3.156  1.00  0.00           H  
HETATM   33  H7  UNL     1       7.220  -0.426  -0.747  1.00  0.00           H  
HETATM   34  H8  UNL     1       6.043  -1.160   1.204  1.00  0.00           H  
HETATM   35  H9  UNL     1      -1.484   0.889   0.440  1.00  0.00           H  
HETATM   36  H10 UNL     1      -2.602   2.366   1.342  1.00  0.00           H  
HETATM   37  H11 UNL     1      -4.288   4.089   2.577  1.00  0.00           H  
HETATM   38  H12 UNL     1      -4.954   0.429   1.401  1.00  0.00           H  
HETATM   39  H13 UNL     1      -6.101   2.240   1.477  1.00  0.00           H  
HETATM   40  H14 UNL     1      -3.296   1.748  -0.752  1.00  0.00           H  
HETATM   41  H15 UNL     1      -5.244  -0.261  -1.205  1.00  0.00           H  
HETATM   42  H16 UNL     1      -3.819  -1.093   0.210  1.00  0.00           H  
HETATM   43  H17 UNL     1      -2.373  -1.735  -1.309  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   14
CONECT    3    4   27   28
CONECT    4    5   29
CONECT    5    6    6    7
CONECT    7    8    8   12
CONECT    8    9   30
CONECT    9   10   10   31
CONECT   10   11   32
CONECT   11   12   12   33
CONECT   12   13
CONECT   13   34
CONECT   14   15
CONECT   15   16   25   35
CONECT   16   17
CONECT   17   18   21   36
CONECT   18   19   19   20
CONECT   20   37
CONECT   21   22   23   38
CONECT   22   39
CONECT   23   24   25   40
CONECT   24   41
CONECT   25   26   42
CONECT   26   43
END

HMDB0240252
     RDKit          3D
Salicyluric beta-D-glucuronide
 43 44  0  0  0  0  0  0  0  0999 V2000
    0.6653    0.1056    0.2772 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2205   -0.9765    0.7244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1308   -2.1251    0.9269 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4670   -1.7432    0.5102 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7062   -1.3639   -0.8079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6891   -1.3822   -1.5954 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9666   -0.9563   -1.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0083   -0.6118   -2.7237 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1581   -0.2130   -3.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3446   -0.1348   -2.6596 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3074   -0.4729   -1.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1412   -0.8793   -0.6893 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1994   -1.2022    0.6567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1313   -1.0374    1.0107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0393    0.0078    0.8422 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5964    0.4108    2.0526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2672    1.6227    1.8654 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6498    2.1626    3.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3817    1.5700    4.2648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3352    3.3681    3.2950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4617    1.3407    0.9874 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3217    2.4197    0.8931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9304    0.9340   -0.3891 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9906    0.7061   -1.2687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1160   -0.3252   -0.1768 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4998   -0.7571   -1.3398 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7665   -2.9898    0.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1523   -2.3628    2.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2036   -1.7695    1.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0912   -0.6552   -3.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1464    0.0441   -4.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2545    0.1806   -3.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2204   -0.4265   -0.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0434   -1.1603    1.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4841    0.8890    0.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6019    2.3664    1.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2884    4.0889    2.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9540    0.4290    1.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1015    2.2400    1.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2959    1.7479   -0.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2444   -0.2609   -1.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8186   -1.0932    0.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3730   -1.7350   -1.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  2 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 17 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 12  7  1  0
 25 15  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  8 30  1  0
  9 31  1  0
 10 32  1  0
 11 33  1  0
 13 34  1  0
 15 35  1  6
 17 36  1  6
 20 37  1  0
 21 38  1  1
 22 39  1  0
 23 40  1  6
 24 41  1  0
 25 42  1  1
 26 43  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
1-O-[N-(2-Hydroxybenzoyl)glycyl]-beta-D-glucronic acid	ChEBI
1-O-Salicyluroyl-beta-D-glucuronic acid	ChEBI
Salicyluric glucuronide	ChEBI
1-O-[N-(2-Hydroxybenzoyl)glycyl]-b-D-glucronate	Generator
1-O-[N-(2-Hydroxybenzoyl)glycyl]-b-D-glucronic acid	Generator
1-O-[N-(2-Hydroxybenzoyl)glycyl]-beta-D-glucronate	Generator
1-O-[N-(2-Hydroxybenzoyl)glycyl]-β-D-glucronate	Generator
1-O-[N-(2-Hydroxybenzoyl)glycyl]-β-D-glucronic acid	Generator
1-O-Salicyluroyl-b-D-glucuronate	Generator
1-O-Salicyluroyl-b-D-glucuronic acid	Generator
1-O-Salicyluroyl-beta-D-glucuronate	Generator
1-O-Salicyluroyl-β-D-glucuronate	Generator
1-O-Salicyluroyl-β-D-glucuronic acid	Generator
Salicyluric b-D-glucuronide	Generator
Salicyluric β-D-glucuronide	Generator
Salicyluric beta-D-glucuronide	HMDB

Chemical Formula

C₁₅H₁₇NO₁₀

Average Molecular Weight

371.298

Monoisotopic Molecular Weight

371.085245751

IUPAC Name

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-({2-[(2-hydroxyphenyl)formamido]acetyl}oxy)oxane-2-carboxylic acid

Traditional Name

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-({2-[(2-hydroxyphenyl)formamido]acetyl}oxy)oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

O[C@@H]1[C@@H](O)[C@H](OC(=O)CNC(=O)C2=C(O)C=CC=C2)O[C@@H]([C@H]1O)C(O)=O

InChI Identifier

InChI=1S/C15H17NO10/c17-7-4-2-1-3-6(7)13(22)16-5-8(18)25-15-11(21)9(19)10(20)12(26-15)14(23)24/h1-4,9-12,15,17,19-21H,5H2,(H,16,22)(H,23,24)/t9-,10-,11+,12-,15+/m0/s1

InChI Key

OEPADIDIUZTYOX-QKZHPOIUSA-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

O-glucuronide
1-o-glucuronide
Alpha-amino acid ester
N-acyl-alpha amino acid or derivatives
Alpha-amino acid or derivatives
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Beta-hydroxy acid
Phenol
Monocyclic benzene moiety
Oxane
Monosaccharide
Benzenoid
Pyran
Hydroxy acid
Dicarboxylic acid or derivatives
Carboxylic acid ester
Secondary alcohol
Acetal
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid derivative
Oxacycle
Carboxylic acid
Organoheterocyclic compound
Organic 1,3-dipolar compound
Polyol
Propargyl-type 1,3-dipolar organic compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Alcohol
Organic nitrogen compound
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

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	ALOGPS
logP	-1.1	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	3.06	ChemAxon
pKa (Strongest Basic)	-1.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	182.85 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	80.4 m³·mol⁻¹	ChemAxon
Polarizability	33.33 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
AllCCS	[M-H]-	179.363	31661259
AllCCS	[M+H]+	183.553	31661259
DeepCCS	[M+H]+	178.099	30932474
DeepCCS	[M-H]-	175.704	30932474
DeepCCS	[M-2H]-	208.587	30932474
DeepCCS	[M+Na]+	184.012	30932474
AllCCS	[M+H]+	183.6	32859911
AllCCS	[M+H-H2O]+	180.7	32859911
AllCCS	[M+NH4]+	186.2	32859911
AllCCS	[M+Na]+	186.9	32859911
AllCCS	[M-H]-	179.4	32859911
AllCCS	[M+Na-2H]-	179.3	32859911
AllCCS	[M+HCOO]-	179.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Salicyluric beta-D-glucuronide	O[C@@H]1[C@@H](O)[C@H](OC(=O)CNC(=O)C2=C(O)C=CC=C2)O[C@@H]([C@H]1O)C(O)=O	4290.1	Standard polar	33892256
Salicyluric beta-D-glucuronide	O[C@@H]1[C@@H](O)[C@H](OC(=O)CNC(=O)C2=C(O)C=CC=C2)O[C@@H]([C@H]1O)C(O)=O	2792.1	Standard non polar	33892256
Salicyluric beta-D-glucuronide	O[C@@H]1[C@@H](O)[C@H](OC(=O)CNC(=O)C2=C(O)C=CC=C2)O[C@@H]([C@H]1O)C(O)=O	3189.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Salicyluric beta-D-glucuronide,1TMS,isomer #1	C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC(=O)CNC(=O)C2=CC=CC=C2O)O[C@H](C(=O)O)[C@H]1O	3040.3	Semi standard non polar	33892256
Salicyluric beta-D-glucuronide,1TMS,isomer #2	C[Si](C)(C)O[C@H]1[C@H](OC(=O)CNC(=O)C2=CC=CC=C2O)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O	3056.5	Semi standard non polar	33892256
Salicyluric beta-D-glucuronide,1TMS,isomer #3	C[Si](C)(C)OC1=CC=CC=C1C(=O)NCC(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	3051.7	Semi standard non polar	33892256
Salicyluric beta-D-glucuronide,1TMS,isomer #4	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC(=O)CNC(=O)C2=CC=CC=C2O)[C@H](O)[C@H]1O	3049.7	Semi standard non polar	33892256
Salicyluric beta-D-glucuronide,1TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CNC(=O)C2=CC=CC=C2O)[C@H](O)[C@@H](O)[C@@H]1O	3050.2	Semi standard non polar	33892256
Salicyluric beta-D-glucuronide,1TMS,isomer #6	C[Si](C)(C)N(CC(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)C(=O)C1=CC=CC=C1O	3070.6	Semi standard non polar	33892256
Salicyluric beta-D-glucuronide,2TMS,isomer #1	C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](OC(=O)CNC(=O)C2=CC=CC=C2O)[C@@H]1O[Si](C)(C)C	3041.4	Semi standard non polar	33892256
Salicyluric beta-D-glucuronide,2TMS,isomer #10	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CNC(=O)C2=CC=CC=C2O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O	3066.1	Semi standard non polar	33892256
Salicyluric beta-D-glucuronide,2TMS,isomer #11	C[Si](C)(C)OC1=CC=CC=C1C(=O)NCC(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	3064.4	Semi standard non polar	33892256
Salicyluric beta-D-glucuronide,2TMS,isomer #12	C[Si](C)(C)OC1=CC=CC=C1C(=O)N(CC(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)[Si](C)(C)C	3039.3	Semi standard non polar	33892256
Salicyluric beta-D-glucuronide,2TMS,isomer #13	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CNC(=O)C2=CC=CC=C2O)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	3053.6	Semi standard non polar	33892256
Salicyluric beta-D-glucuronide,2TMS,isomer #14	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC(=O)CN(C(=O)C2=CC=CC=C2O)[Si](C)(C)C)[C@H](O)[C@H]1O	3032.2	Semi standard non polar	33892256
Salicyluric beta-D-glucuronide,2TMS,isomer #15	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CN(C(=O)C2=CC=CC=C2O)[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O	3014.7	Semi standard non polar	33892256
Salicyluric beta-D-glucuronide,2TMS,isomer #2	C[Si](C)(C)OC1=CC=CC=C1C(=O)NCC(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	3063.2	Semi standard non polar	33892256
Salicyluric beta-D-glucuronide,2TMS,isomer #3	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CNC(=O)C2=CC=CC=C2O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	3037.6	Semi standard non polar	33892256
Salicyluric beta-D-glucuronide,2TMS,isomer #4	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC(=O)CNC(=O)C2=CC=CC=C2O)[C@H](O)[C@H]1O[Si](C)(C)C	3040.2	Semi standard non polar	33892256
Salicyluric beta-D-glucuronide,2TMS,isomer #5	C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC(=O)CN(C(=O)C2=CC=CC=C2O)[Si](C)(C)C)O[C@H](C(=O)O)[C@H]1O	3022.7	Semi standard non polar	33892256
Salicyluric beta-D-glucuronide,2TMS,isomer #6	C[Si](C)(C)OC1=CC=CC=C1C(=O)NCC(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	3065.0	Semi standard non polar	33892256
Salicyluric beta-D-glucuronide,2TMS,isomer #7	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CNC(=O)C2=CC=CC=C2O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	3042.2	Semi standard non polar	33892256
Salicyluric beta-D-glucuronide,2TMS,isomer #8	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC(=O)CNC(=O)C2=CC=CC=C2O)[C@H](O[Si](C)(C)C)[C@H]1O	3059.9	Semi standard non polar	33892256
Salicyluric beta-D-glucuronide,2TMS,isomer #9	C[Si](C)(C)O[C@H]1[C@H](OC(=O)CN(C(=O)C2=CC=CC=C2O)[Si](C)(C)C)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O	3030.2	Semi standard non polar	33892256
Salicyluric beta-D-glucuronide,3TMS,isomer #1	C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC(=O)CNC(=O)C2=CC=CC=C2O)O[C@H](C(=O)O)[C@H]1O[Si](C)(C)C	3049.5	Semi standard non polar	33892256
Salicyluric beta-D-glucuronide,3TMS,isomer #10	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC(=O)CN(C(=O)C2=CC=CC=C2O)[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	3043.8	Semi standard non polar	33892256
Salicyluric beta-D-glucuronide,3TMS,isomer #11	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CNC(=O)C2=CC=CC=C2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	3096.3	Semi standard non polar	33892256
Salicyluric beta-D-glucuronide,3TMS,isomer #12	C[Si](C)(C)OC1=CC=CC=C1C(=O)NCC(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	3102.7	Semi standard non polar	33892256
Salicyluric beta-D-glucuronide,3TMS,isomer #13	C[Si](C)(C)OC1=CC=CC=C1C(=O)N(CC(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)[Si](C)(C)C	3062.1	Semi standard non polar	33892256
Salicyluric beta-D-glucuronide,3TMS,isomer #14	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CNC(=O)C2=CC=CC=C2O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	3077.1	Semi standard non polar	33892256
Salicyluric beta-D-glucuronide,3TMS,isomer #15	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CN(C(=O)C2=CC=CC=C2O)[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	3027.5	Semi standard non polar	33892256
Salicyluric beta-D-glucuronide,3TMS,isomer #16	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC(=O)CN(C(=O)C2=CC=CC=C2O)[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	3053.7	Semi standard non polar	33892256
Salicyluric beta-D-glucuronide,3TMS,isomer #17	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CNC(=O)C2=CC=CC=C2O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	3099.0	Semi standard non polar	33892256
Salicyluric beta-D-glucuronide,3TMS,isomer #18	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CN(C(=O)C2=CC=CC=C2O[Si](C)(C)C)[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O	3040.3	Semi standard non polar	33892256
Salicyluric beta-D-glucuronide,3TMS,isomer #19	C[Si](C)(C)OC1=CC=CC=C1C(=O)N(CC(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)[Si](C)(C)C	3066.7	Semi standard non polar	33892256
Salicyluric beta-D-glucuronide,3TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CNC(=O)C2=CC=CC=C2O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	3056.0	Semi standard non polar	33892256
Salicyluric beta-D-glucuronide,3TMS,isomer #20	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CN(C(=O)C2=CC=CC=C2O)[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	3031.4	Semi standard non polar	33892256
Salicyluric beta-D-glucuronide,3TMS,isomer #3	C[Si](C)(C)OC1=CC=CC=C1C(=O)NCC(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3088.7	Semi standard non polar	33892256
Salicyluric beta-D-glucuronide,3TMS,isomer #4	C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](OC(=O)CN(C(=O)C2=CC=CC=C2O)[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3036.3	Semi standard non polar	33892256
Salicyluric beta-D-glucuronide,3TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CNC(=O)C2=CC=CC=C2O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	3094.8	Semi standard non polar	33892256
Salicyluric beta-D-glucuronide,3TMS,isomer #6	C[Si](C)(C)OC1=CC=CC=C1C(=O)NCC(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	3087.3	Semi standard non polar	33892256
Salicyluric beta-D-glucuronide,3TMS,isomer #7	C[Si](C)(C)OC1=CC=CC=C1C(=O)N(CC(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)[Si](C)(C)C	3058.3	Semi standard non polar	33892256
Salicyluric beta-D-glucuronide,3TMS,isomer #8	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CNC(=O)C2=CC=CC=C2O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3049.5	Semi standard non polar	33892256
Salicyluric beta-D-glucuronide,3TMS,isomer #9	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CN(C(=O)C2=CC=CC=C2O)[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	3018.0	Semi standard non polar	33892256
Salicyluric beta-D-glucuronide,4TMS,isomer #1	C[Si](C)(C)OC1=CC=CC=C1C(=O)NCC(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3115.7	Semi standard non polar	33892256
Salicyluric beta-D-glucuronide,4TMS,isomer #10	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CN(C(=O)C2=CC=CC=C2O)[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3049.2	Semi standard non polar	33892256
Salicyluric beta-D-glucuronide,4TMS,isomer #11	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CNC(=O)C2=CC=CC=C2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	3140.6	Semi standard non polar	33892256
Salicyluric beta-D-glucuronide,4TMS,isomer #12	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CN(C(=O)C2=CC=CC=C2O[Si](C)(C)C)[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	3076.8	Semi standard non polar	33892256
Salicyluric beta-D-glucuronide,4TMS,isomer #13	C[Si](C)(C)OC1=CC=CC=C1C(=O)N(CC(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C)[Si](C)(C)C	3097.1	Semi standard non polar	33892256
Salicyluric beta-D-glucuronide,4TMS,isomer #14	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CN(C(=O)C2=CC=CC=C2O)[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	3074.0	Semi standard non polar	33892256
Salicyluric beta-D-glucuronide,4TMS,isomer #15	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CN(C(=O)C2=CC=CC=C2O[Si](C)(C)C)[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	3084.8	Semi standard non polar	33892256
Salicyluric beta-D-glucuronide,4TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CNC(=O)C2=CC=CC=C2O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3106.9	Semi standard non polar	33892256
Salicyluric beta-D-glucuronide,4TMS,isomer #3	C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC(=O)CN(C(=O)C2=CC=CC=C2O)[Si](C)(C)C)O[C@H](C(=O)O)[C@H]1O[Si](C)(C)C	3064.7	Semi standard non polar	33892256
Salicyluric beta-D-glucuronide,4TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CNC(=O)C2=CC=CC=C2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	3125.2	Semi standard non polar	33892256
Salicyluric beta-D-glucuronide,4TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CN(C(=O)C2=CC=CC=C2O)[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	3050.2	Semi standard non polar	33892256
Salicyluric beta-D-glucuronide,4TMS,isomer #6	C[Si](C)(C)OC1=CC=CC=C1C(=O)N(CC(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)[Si](C)(C)C	3090.1	Semi standard non polar	33892256
Salicyluric beta-D-glucuronide,4TMS,isomer #7	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CNC(=O)C2=CC=CC=C2O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3121.5	Semi standard non polar	33892256
Salicyluric beta-D-glucuronide,4TMS,isomer #8	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CN(C(=O)C2=CC=CC=C2O[Si](C)(C)C)[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	3073.5	Semi standard non polar	33892256
Salicyluric beta-D-glucuronide,4TMS,isomer #9	C[Si](C)(C)OC1=CC=CC=C1C(=O)N(CC(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O)[Si](C)(C)C	3091.3	Semi standard non polar	33892256
Salicyluric beta-D-glucuronide,5TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CNC(=O)C2=CC=CC=C2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3168.3	Semi standard non polar	33892256
Salicyluric beta-D-glucuronide,5TMS,isomer #2	C[Si](C)(C)OC1=CC=CC=C1C(=O)N(CC(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)[Si](C)(C)C	3103.8	Semi standard non polar	33892256
Salicyluric beta-D-glucuronide,5TMS,isomer #3	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CN(C(=O)C2=CC=CC=C2O)[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3077.6	Semi standard non polar	33892256
Salicyluric beta-D-glucuronide,5TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CN(C(=O)C2=CC=CC=C2O[Si](C)(C)C)[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	3085.9	Semi standard non polar	33892256
Salicyluric beta-D-glucuronide,5TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CN(C(=O)C2=CC=CC=C2O[Si](C)(C)C)[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3083.2	Semi standard non polar	33892256
Salicyluric beta-D-glucuronide,5TMS,isomer #6	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CN(C(=O)C2=CC=CC=C2O[Si](C)(C)C)[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	3105.7	Semi standard non polar	33892256
Salicyluric beta-D-glucuronide,6TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CN(C(=O)C2=CC=CC=C2O[Si](C)(C)C)[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3119.6	Semi standard non polar	33892256
Salicyluric beta-D-glucuronide,6TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CN(C(=O)C2=CC=CC=C2O[Si](C)(C)C)[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2931.4	Standard non polar	33892256
Salicyluric beta-D-glucuronide,6TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CN(C(=O)C2=CC=CC=C2O[Si](C)(C)C)[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3308.6	Standard polar	33892256
Salicyluric beta-D-glucuronide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC(=O)CNC(=O)C2=CC=CC=C2O)O[C@H](C(=O)O)[C@H]1O	3288.7	Semi standard non polar	33892256
Salicyluric beta-D-glucuronide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](OC(=O)CNC(=O)C2=CC=CC=C2O)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O	3286.7	Semi standard non polar	33892256
Salicyluric beta-D-glucuronide,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=CC=C1C(=O)NCC(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	3302.3	Semi standard non polar	33892256
Salicyluric beta-D-glucuronide,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC(=O)CNC(=O)C2=CC=CC=C2O)[C@H](O)[C@H]1O	3280.2	Semi standard non polar	33892256
Salicyluric beta-D-glucuronide,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CNC(=O)C2=CC=CC=C2O)[C@H](O)[C@@H](O)[C@@H]1O	3294.0	Semi standard non polar	33892256
Salicyluric beta-D-glucuronide,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(CC(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)C(=O)C1=CC=CC=C1O	3334.3	Semi standard non polar	33892256
Salicyluric beta-D-glucuronide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](OC(=O)CNC(=O)C2=CC=CC=C2O)[C@@H]1O[Si](C)(C)C(C)(C)C	3477.1	Semi standard non polar	33892256
Salicyluric beta-D-glucuronide,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CNC(=O)C2=CC=CC=C2O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O	3537.5	Semi standard non polar	33892256
Salicyluric beta-D-glucuronide,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC=CC=C1C(=O)NCC(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	3519.8	Semi standard non polar	33892256
Salicyluric beta-D-glucuronide,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC=CC=C1C(=O)N(CC(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)[Si](C)(C)C(C)(C)C	3546.6	Semi standard non polar	33892256
Salicyluric beta-D-glucuronide,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CNC(=O)C2=CC=CC=C2O)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	3503.6	Semi standard non polar	33892256
Salicyluric beta-D-glucuronide,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC(=O)CN(C(=O)C2=CC=CC=C2O)[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	3503.4	Semi standard non polar	33892256
Salicyluric beta-D-glucuronide,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CN(C(=O)C2=CC=CC=C2O)[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O	3512.8	Semi standard non polar	33892256
Salicyluric beta-D-glucuronide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=CC=C1C(=O)NCC(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3532.0	Semi standard non polar	33892256
Salicyluric beta-D-glucuronide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CNC(=O)C2=CC=CC=C2O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3499.7	Semi standard non polar	33892256
Salicyluric beta-D-glucuronide,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC(=O)CNC(=O)C2=CC=CC=C2O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3474.0	Semi standard non polar	33892256
Salicyluric beta-D-glucuronide,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC(=O)CN(C(=O)C2=CC=CC=C2O)[Si](C)(C)C(C)(C)C)O[C@H](C(=O)O)[C@H]1O	3495.4	Semi standard non polar	33892256
Salicyluric beta-D-glucuronide,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC=CC=C1C(=O)NCC(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3523.1	Semi standard non polar	33892256
Salicyluric beta-D-glucuronide,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CNC(=O)C2=CC=CC=C2O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	3505.4	Semi standard non polar	33892256
Salicyluric beta-D-glucuronide,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC(=O)CNC(=O)C2=CC=CC=C2O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3484.8	Semi standard non polar	33892256
Salicyluric beta-D-glucuronide,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](OC(=O)CN(C(=O)C2=CC=CC=C2O)[Si](C)(C)C(C)(C)C)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O	3509.7	Semi standard non polar	33892256
Salicyluric beta-D-glucuronide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC(=O)CNC(=O)C2=CC=CC=C2O)O[C@H](C(=O)O)[C@H]1O[Si](C)(C)C(C)(C)C	3656.9	Semi standard non polar	33892256
Salicyluric beta-D-glucuronide,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC(=O)CN(C(=O)C2=CC=CC=C2O)[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3655.8	Semi standard non polar	33892256
Salicyluric beta-D-glucuronide,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CNC(=O)C2=CC=CC=C2O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	3758.1	Semi standard non polar	33892256
Salicyluric beta-D-glucuronide,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC=CC=C1C(=O)NCC(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3716.3	Semi standard non polar	33892256
Salicyluric beta-D-glucuronide,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC=CC=C1C(=O)N(CC(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3740.5	Semi standard non polar	33892256
Salicyluric beta-D-glucuronide,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CNC(=O)C2=CC=CC=C2O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	3707.2	Semi standard non polar	33892256
Salicyluric beta-D-glucuronide,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CN(C(=O)C2=CC=CC=C2O)[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	3691.9	Semi standard non polar	33892256
Salicyluric beta-D-glucuronide,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC(=O)CN(C(=O)C2=CC=CC=C2O)[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3663.1	Semi standard non polar	33892256
Salicyluric beta-D-glucuronide,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CNC(=O)C2=CC=CC=C2O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	3752.0	Semi standard non polar	33892256
Salicyluric beta-D-glucuronide,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CN(C(=O)C2=CC=CC=C2O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O	3744.5	Semi standard non polar	33892256
Salicyluric beta-D-glucuronide,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=CC=CC=C1C(=O)N(CC(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O)[Si](C)(C)C(C)(C)C	3736.8	Semi standard non polar	33892256
Salicyluric beta-D-glucuronide,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CNC(=O)C2=CC=CC=C2O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3669.0	Semi standard non polar	33892256
Salicyluric beta-D-glucuronide,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CN(C(=O)C2=CC=CC=C2O)[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	3693.0	Semi standard non polar	33892256
Salicyluric beta-D-glucuronide,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=CC=C1C(=O)NCC(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3711.6	Semi standard non polar	33892256
Salicyluric beta-D-glucuronide,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](OC(=O)CN(C(=O)C2=CC=CC=C2O)[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	3651.6	Semi standard non polar	33892256
Salicyluric beta-D-glucuronide,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CNC(=O)C2=CC=CC=C2O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3742.8	Semi standard non polar	33892256
Salicyluric beta-D-glucuronide,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC=CC=C1C(=O)NCC(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3711.8	Semi standard non polar	33892256
Salicyluric beta-D-glucuronide,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC=CC=C1C(=O)N(CC(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)[Si](C)(C)C(C)(C)C	3739.3	Semi standard non polar	33892256
Salicyluric beta-D-glucuronide,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CNC(=O)C2=CC=CC=C2O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	3667.7	Semi standard non polar	33892256
Salicyluric beta-D-glucuronide,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CN(C(=O)C2=CC=CC=C2O)[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3676.4	Semi standard non polar	33892256
Salicyluric beta-D-glucuronide,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=CC=C1C(=O)NCC(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3876.5	Semi standard non polar	33892256
Salicyluric beta-D-glucuronide,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CN(C(=O)C2=CC=CC=C2O)[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	3824.0	Semi standard non polar	33892256
Salicyluric beta-D-glucuronide,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CNC(=O)C2=CC=CC=C2O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	3923.4	Semi standard non polar	33892256
Salicyluric beta-D-glucuronide,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CN(C(=O)C2=CC=CC=C2O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	3906.6	Semi standard non polar	33892256
Salicyluric beta-D-glucuronide,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC=CC=C1C(=O)N(CC(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3896.8	Semi standard non polar	33892256
Salicyluric beta-D-glucuronide,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CN(C(=O)C2=CC=CC=C2O)[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	3856.5	Semi standard non polar	33892256
Salicyluric beta-D-glucuronide,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CN(C(=O)C2=CC=CC=C2O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	3907.4	Semi standard non polar	33892256
Salicyluric beta-D-glucuronide,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CNC(=O)C2=CC=CC=C2O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	3890.0	Semi standard non polar	33892256
Salicyluric beta-D-glucuronide,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC(=O)CN(C(=O)C2=CC=CC=C2O)[Si](C)(C)C(C)(C)C)O[C@H](C(=O)O)[C@H]1O[Si](C)(C)C(C)(C)C	3819.1	Semi standard non polar	33892256
Salicyluric beta-D-glucuronide,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CNC(=O)C2=CC=CC=C2O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3884.3	Semi standard non polar	33892256
Salicyluric beta-D-glucuronide,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CN(C(=O)C2=CC=CC=C2O)[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3819.6	Semi standard non polar	33892256
Salicyluric beta-D-glucuronide,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC=CC=C1C(=O)N(CC(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3885.3	Semi standard non polar	33892256
Salicyluric beta-D-glucuronide,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CNC(=O)C2=CC=CC=C2O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	3885.0	Semi standard non polar	33892256
Salicyluric beta-D-glucuronide,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CN(C(=O)C2=CC=CC=C2O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3909.4	Semi standard non polar	33892256
Salicyluric beta-D-glucuronide,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC=CC=C1C(=O)N(CC(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)[Si](C)(C)C(C)(C)C	3890.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Salicyluric beta-D-glucuronide 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 - Salicyluric beta-D-glucuronide 10V, Positive-QTOF	splash10-0fmj-0903000000-6d2183a8e632832ce435	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Salicyluric beta-D-glucuronide 20V, Positive-QTOF	splash10-00fs-1901000000-ad1a0857a4231ea48223	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Salicyluric beta-D-glucuronide 40V, Positive-QTOF	splash10-00di-5900000000-007eb88ef0073f42efec	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Salicyluric beta-D-glucuronide 10V, Negative-QTOF	splash10-004i-0901000000-65026e1e40fb4ee66d47	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Salicyluric beta-D-glucuronide 20V, Negative-QTOF	splash10-0f6x-3901000000-6f911e18163016f7fb13	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Salicyluric beta-D-glucuronide 40V, Negative-QTOF	splash10-0006-8900000000-64588f5228add90e435f	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Salicyluric beta-D-glucuronide 10V, Positive-QTOF	splash10-00di-0509000000-1e05c5eb555af560c018	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Salicyluric beta-D-glucuronide 20V, Positive-QTOF	splash10-00di-0922000000-30dd17a03cf7b1dd98ae	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Salicyluric beta-D-glucuronide 40V, Positive-QTOF	splash10-00di-5910000000-253a25077bcb3765cad4	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Salicyluric beta-D-glucuronide 10V, Negative-QTOF	splash10-00di-1918000000-df0e7d3e3cd0015c92fd	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Salicyluric beta-D-glucuronide 20V, Negative-QTOF	splash10-0006-5922000000-f597e5818c150a8cb8b6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Salicyluric beta-D-glucuronide 40V, Negative-QTOF	splash10-0006-9200000000-0438989484073d7c2821	2021-09-24	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
Feces
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	25037050	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal cancer	25037050	details
Urine	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details

Associated Disorders and Diseases

Disease References

Colorectal cancer
Goedert JJ, Sampson JN, Moore SC, Xiao Q, Xiong X, Hayes RB, Ahn J, Shi J, Sinha R: Fecal metabolomics: assay performance and association with colorectal cancer. Carcinogenesis. 2014 Sep;35(9):2089-96. doi: 10.1093/carcin/bgu131. Epub 2014 Jul 18. [PubMed:25037050 ]

Associated OMIM IDs

114500 (Colorectal cancer)

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

58163587

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

121596205

PDB ID

Not Available

ChEBI ID

133026

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

Not Available

Showing metabocard for Salicyluric beta-D-glucuronide (HMDB0240252)

MOL for HMDB0240252 (Salicyluric beta-D-glucuronide)

3D MOL for HMDB0240252 (Salicyluric beta-D-glucuronide)

3D SDF for HMDB0240252 (Salicyluric beta-D-glucuronide)

3D-SDF for HMDB0240252 (Salicyluric beta-D-glucuronide)

PDB for HMDB0240252 (Salicyluric beta-D-glucuronide)

3D PDB for HMDB0240252 (Salicyluric beta-D-glucuronide)

SMILES for HMDB0240252 (Salicyluric beta-D-glucuronide)

INCHI for HMDB0240252 (Salicyluric beta-D-glucuronide)

Structure for HMDB0240252 (Salicyluric beta-D-glucuronide)

3D Structure for HMDB0240252 (Salicyluric beta-D-glucuronide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra