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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-04-10 22:42:01 UTC

Update Date

2021-09-14 14:59:05 UTC

HMDB ID

HMDB0060035

Secondary Accession Numbers

HMDB60035

Metabolite Identification

Common Name

(beta-1-O-[N-(2-methyl-3-chlorophenyl-4-hydroxy)anthraniloyl]-D-glucupyranuronic acid)

Description

(beta-1-O-[N-(2-methyl-3-chlorophenyl-4-hydroxy)anthraniloyl]-D-glucupyranuronic acid) belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms (beta-1-O-[N-(2-methyl-3-chlorophenyl-4-hydroxy)anthraniloyl]-D-glucupyranuronic acid) is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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


  Mrv0541 04101315422D          

 31 33  0  0  0  0            999 V2000
   -2.2982    1.3554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0127    0.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0127    0.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2982   -0.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5837    0.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5837    0.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8693    1.3554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1548    0.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1548    0.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5596    1.3554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5596   -0.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741    0.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741    0.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5596    2.1804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9886    1.3554    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.2982    2.1804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5837    2.5929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0127    2.5929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0127    3.4179    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2982    3.8304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2982    4.6554    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0127    5.0679    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7272    4.6554    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7272    3.8304    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0127    5.8929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4416    5.0679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4416    3.4179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5837    5.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5837    5.8929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8693    4.6554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9886   -0.2946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  7  6  1  0  0  0  0
  5  6  2  0  0  0  0
  7  9  1  0  0  0  0
 10  9  2  0  0  0  0
  9  8  1  0  0  0  0
  8 11  2  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
  1 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 19 18  1  1  0  0  0
 19 20  1  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  1  6  0  0  0
 23 26  1  1  0  0  0
 24 27  1  6  0  0  0
 21 28  1  1  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 12 31  1  0  0  0  0
M  END

HMDB0060035
     RDKit          3D
(beta-1-O-[N-(2-methyl-3-chlorophenyl-4-hydroxy)anthraniloyl]-D-glucupyranuro...
 51 53  0  0  0  0  0  0  0  0999 V2000
   -3.8926   -2.5620    0.8077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5926   -1.4758    0.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9241   -0.2518   -0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5982   -0.1694    0.3893 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9840    1.0730    0.6483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7984    2.1355    1.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2517    3.3246    1.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8851    3.4832    1.4034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0859    2.4414    0.9842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6298    1.2105    0.5966 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2528    0.1694    0.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0829   -0.9404   -0.2764 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6620    0.3858    0.1149 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5582   -0.6134   -0.3359 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4298   -0.9516    0.6778 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6752   -1.3180    0.2160 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4879   -1.8852    1.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9858   -1.9624    2.4540 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7825   -2.3396    1.1439 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4343   -0.0840   -0.2886 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4579   -0.4678   -1.1485 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4317    0.8252   -0.9270 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8588    1.6010    0.1068 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3242   -0.0047   -1.5076 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7339   -0.9437   -2.4149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5743    0.7484   -0.7569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8732    0.5715   -1.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5126   -0.6138   -1.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7935   -0.8644   -1.5809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8620   -1.6223   -0.4308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6776   -3.1687   -0.2086 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.3567   -2.2011    1.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6287   -3.3474    1.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1413   -3.0810    0.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0576   -1.0792    0.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8676    2.0492    1.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8782    4.1572    1.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4897    4.4494    1.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9854    2.5533    0.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9822   -1.5099   -0.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6169   -2.0903   -0.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3265   -2.2315    0.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8429    0.4160    0.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9532    0.3588   -1.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    1.5511   -1.6388 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1017    1.2658    0.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6311    0.7060   -2.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8492   -0.5675   -3.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0889    1.6891   -0.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3560    1.3786   -1.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3478   -0.1972   -2.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 16 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
  3 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 30 31  1  0
 30  2  1  0
 10  5  1  0
 24 14  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  4 35  1  0
  6 36  1  0
  7 37  1  0
  8 38  1  0
  9 39  1  0
 14 40  1  6
 16 41  1  6
 19 42  1  0
 20 43  1  1
 21 44  1  0
 22 45  1  6
 23 46  1  0
 24 47  1  6
 25 48  1  0
 26 49  1  0
 27 50  1  0
 29 51  1  0
M  END


  Mrv0541 04101315422D          

 31 33  0  0  0  0            999 V2000
   -2.2982    1.3554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0127    0.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0127    0.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2982   -0.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5837    0.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5837    0.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8693    1.3554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1548    0.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1548    0.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5596    1.3554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5596   -0.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741    0.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741    0.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5596    2.1804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9886    1.3554    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.2982    2.1804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5837    2.5929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0127    2.5929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0127    3.4179    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2982    3.8304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2982    4.6554    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0127    5.0679    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7272    4.6554    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7272    3.8304    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0127    5.8929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4416    5.0679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4416    3.4179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5837    5.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5837    5.8929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8693    4.6554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9886   -0.2946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  7  6  1  0  0  0  0
  5  6  2  0  0  0  0
  7  9  1  0  0  0  0
 10  9  2  0  0  0  0
  9  8  1  0  0  0  0
  8 11  2  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
  1 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 19 18  1  1  0  0  0
 19 20  1  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  1  6  0  0  0
 23 26  1  1  0  0  0
 24 27  1  6  0  0  0
 21 28  1  1  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 12 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060035

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=C(NC2=CC=CC=C2C(=O)O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=CC(O)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C20H20ClNO9/c1-8-10(6-7-12(23)13(8)21)22-11-5-3-2-4-9(11)19(29)31-20-16(26)14(24)15(25)17(30-20)18(27)28/h2-7,14-17,20,22-26H,1H3,(H,27,28)/t14-,15-,16+,17-,20-/m0/s1

> <INCHI_KEY>
PZKAQECJZQGQBZ-GHHWKCCRSA-N

> <FORMULA>
C20H20ClNO9

> <MOLECULAR_WEIGHT>
453.827

> <EXACT_MASS>
453.08265895

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
43.39969200277893

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-6-{2-[(3-chloro-4-hydroxy-2-methylphenyl)amino]benzoyloxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
2.18

> <JCHEM_LOGP>
3.436861688

> <ALOGPS_LOGS>
-2.57

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.524630336053256

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.117855324523968

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6900949242397102

> <JCHEM_POLAR_SURFACE_AREA>
165.78

> <JCHEM_REFRACTIVITY>
105.92589999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.22e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6S)-6-{2-[(3-chloro-4-hydroxy-2-methylphenyl)amino]benzoyloxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060035
     RDKit          3D
(beta-1-O-[N-(2-methyl-3-chlorophenyl-4-hydroxy)anthraniloyl]-D-glucupyranuro...
 51 53  0  0  0  0  0  0  0  0999 V2000
   -3.8926   -2.5620    0.8077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5926   -1.4758    0.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9241   -0.2518   -0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5982   -0.1694    0.3893 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9840    1.0730    0.6483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7984    2.1355    1.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2517    3.3246    1.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8851    3.4832    1.4034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0859    2.4414    0.9842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6298    1.2105    0.5966 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2528    0.1694    0.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0829   -0.9404   -0.2764 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6620    0.3858    0.1149 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5582   -0.6134   -0.3359 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4298   -0.9516    0.6778 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6752   -1.3180    0.2160 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4879   -1.8852    1.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9858   -1.9624    2.4540 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7825   -2.3396    1.1439 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4343   -0.0840   -0.2886 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4579   -0.4678   -1.1485 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4317    0.8252   -0.9270 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8588    1.6010    0.1068 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3242   -0.0047   -1.5076 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7339   -0.9437   -2.4149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5743    0.7484   -0.7569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8732    0.5715   -1.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5126   -0.6138   -1.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7935   -0.8644   -1.5809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8620   -1.6223   -0.4308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6776   -3.1687   -0.2086 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.3567   -2.2011    1.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6287   -3.3474    1.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1413   -3.0810    0.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0576   -1.0792    0.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8676    2.0492    1.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8782    4.1572    1.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4897    4.4494    1.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9854    2.5533    0.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9822   -1.5099   -0.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6169   -2.0903   -0.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3265   -2.2315    0.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8429    0.4160    0.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9532    0.3588   -1.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    1.5511   -1.6388 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1017    1.2658    0.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6311    0.7060   -2.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8492   -0.5675   -3.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0889    1.6891   -0.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3560    1.3786   -1.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3478   -0.1972   -2.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 16 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
  3 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 30 31  1  0
 30  2  1  0
 10  5  1  0
 24 14  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  4 35  1  0
  6 36  1  0
  7 37  1  0
  8 38  1  0
  9 39  1  0
 14 40  1  6
 16 41  1  6
 19 42  1  0
 20 43  1  1
 21 44  1  0
 22 45  1  6
 23 46  1  0
 24 47  1  6
 25 48  1  0
 26 49  1  0
 27 50  1  0
 29 51  1  0
M  END

HEADER    PROTEIN                                 10-APR-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-APR-13         0                                  
HETATM    1  C   UNK     0      -4.290   2.530   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.624   1.760   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.624   0.220   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.290  -0.550   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.956   0.220   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.956   1.760   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      -1.623   2.530   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      -0.289   0.220   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.289   1.760   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.045   2.530   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.045  -0.550   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.378   0.220   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.378   1.760   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.045   4.070   0.000  0.00  0.00           C+0
HETATM   15 Cl   UNK     0       3.712   2.530   0.000  0.00  0.00          Cl+0
HETATM   16  C   UNK     0      -4.290   4.070   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.956   4.840   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -5.624   4.840   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -5.624   6.380   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -4.290   7.150   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -4.290   8.690   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.624   9.460   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.957   8.690   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.957   7.150   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -5.624  11.000   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -8.291   9.460   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -8.291   6.380   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -2.956   9.460   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -2.956  11.000   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -1.623   8.690   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       3.712  -0.550   0.000  0.00  0.00           O+0
CONECT    1    2    6   16                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    1    7    5                                                  
CONECT    7    6    9                                                       
CONECT    8    9   11                                                       
CONECT    9    7   10    8                                                  
CONECT   10    9   13   14                                                  
CONECT   11    8   12                                                       
CONECT   12   11   13   31                                                  
CONECT   13   10   12   15                                                  
CONECT   14   10                                                            
CONECT   15   13                                                            
CONECT   16    1   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   28                                                  
CONECT   22   21   23   25                                                  
CONECT   23   22   24   26                                                  
CONECT   24   19   23   27                                                  
CONECT   25   22                                                            
CONECT   26   23                                                            
CONECT   27   24                                                            
CONECT   28   21   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   12                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   66    0
END

COMPND    HMDB0060035
HETATM    1  C1  UNL     1      -3.893  -2.562   0.808  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.593  -1.476   0.081  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.924  -0.252  -0.084  1.00  0.00           C  
HETATM    4  N1  UNL     1      -2.598  -0.169   0.389  1.00  0.00           N  
HETATM    5  C4  UNL     1      -1.984   1.073   0.648  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.798   2.135   1.077  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.252   3.325   1.448  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.885   3.483   1.403  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.086   2.441   0.984  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.630   1.211   0.597  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.253   0.169   0.130  1.00  0.00           C  
HETATM   12  O1  UNL     1      -0.083  -0.940  -0.276  1.00  0.00           O  
HETATM   13  O2  UNL     1       1.662   0.386   0.115  1.00  0.00           O  
HETATM   14  C11 UNL     1       2.558  -0.613  -0.336  1.00  0.00           C  
HETATM   15  O3  UNL     1       3.430  -0.952   0.678  1.00  0.00           O  
HETATM   16  C12 UNL     1       4.675  -1.318   0.216  1.00  0.00           C  
HETATM   17  C13 UNL     1       5.488  -1.885   1.311  1.00  0.00           C  
HETATM   18  O4  UNL     1       4.986  -1.962   2.454  1.00  0.00           O  
HETATM   19  O5  UNL     1       6.782  -2.340   1.144  1.00  0.00           O  
HETATM   20  C14 UNL     1       5.434  -0.084  -0.289  1.00  0.00           C  
HETATM   21  O6  UNL     1       6.458  -0.468  -1.149  1.00  0.00           O  
HETATM   22  C15 UNL     1       4.432   0.825  -0.927  1.00  0.00           C  
HETATM   23  O7  UNL     1       3.859   1.601   0.107  1.00  0.00           O  
HETATM   24  C16 UNL     1       3.324  -0.005  -1.508  1.00  0.00           C  
HETATM   25  O8  UNL     1       3.734  -0.944  -2.415  1.00  0.00           O  
HETATM   26  C17 UNL     1      -4.574   0.748  -0.757  1.00  0.00           C  
HETATM   27  C18 UNL     1      -5.873   0.572  -1.270  1.00  0.00           C  
HETATM   28  C19 UNL     1      -6.513  -0.614  -1.104  1.00  0.00           C  
HETATM   29  O9  UNL     1      -7.793  -0.864  -1.581  1.00  0.00           O  
HETATM   30  C20 UNL     1      -5.862  -1.622  -0.431  1.00  0.00           C  
HETATM   31 CL1  UNL     1      -6.678  -3.169  -0.209  1.00  0.00          CL  
HETATM   32  H1  UNL     1      -3.357  -2.201   1.705  1.00  0.00           H  
HETATM   33  H2  UNL     1      -4.629  -3.347   1.108  1.00  0.00           H  
HETATM   34  H3  UNL     1      -3.141  -3.081   0.165  1.00  0.00           H  
HETATM   35  H4  UNL     1      -2.058  -1.079   0.575  1.00  0.00           H  
HETATM   36  H5  UNL     1      -3.868   2.049   1.174  1.00  0.00           H  
HETATM   37  H6  UNL     1      -2.878   4.157   1.782  1.00  0.00           H  
HETATM   38  H7  UNL     1      -0.490   4.449   1.709  1.00  0.00           H  
HETATM   39  H8  UNL     1       0.985   2.553   0.946  1.00  0.00           H  
HETATM   40  H9  UNL     1       1.982  -1.510  -0.643  1.00  0.00           H  
HETATM   41  H10 UNL     1       4.617  -2.090  -0.578  1.00  0.00           H  
HETATM   42  H11 UNL     1       7.327  -2.232   0.303  1.00  0.00           H  
HETATM   43  H12 UNL     1       5.843   0.416   0.622  1.00  0.00           H  
HETATM   44  H13 UNL     1       6.953   0.359  -1.378  1.00  0.00           H  
HETATM   45  H14 UNL     1       4.867   1.551  -1.639  1.00  0.00           H  
HETATM   46  H15 UNL     1       4.102   1.266   0.989  1.00  0.00           H  
HETATM   47  H16 UNL     1       2.631   0.706  -2.037  1.00  0.00           H  
HETATM   48  H17 UNL     1       3.849  -0.568  -3.314  1.00  0.00           H  
HETATM   49  H18 UNL     1      -4.089   1.689  -0.949  1.00  0.00           H  
HETATM   50  H19 UNL     1      -6.356   1.379  -1.792  1.00  0.00           H  
HETATM   51  H20 UNL     1      -8.348  -0.197  -2.082  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3    3   30
CONECT    3    4   26
CONECT    4    5   35
CONECT    5    6    6   10
CONECT    6    7   36
CONECT    7    8    8   37
CONECT    8    9   38
CONECT    9   10   10   39
CONECT   10   11
CONECT   11   12   12   13
CONECT   13   14
CONECT   14   15   24   40
CONECT   15   16
CONECT   16   17   20   41
CONECT   17   18   18   19
CONECT   19   42
CONECT   20   21   22   43
CONECT   21   44
CONECT   22   23   24   45
CONECT   23   46
CONECT   24   25   47
CONECT   25   48
CONECT   26   27   27   49
CONECT   27   28   50
CONECT   28   29   30   30
CONECT   29   51
CONECT   30   31
END

HMDB0060035
     RDKit          3D
(beta-1-O-[N-(2-methyl-3-chlorophenyl-4-hydroxy)anthraniloyl]-D-glucupyranuro...
 51 53  0  0  0  0  0  0  0  0999 V2000
   -3.8926   -2.5620    0.8077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5926   -1.4758    0.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9241   -0.2518   -0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5982   -0.1694    0.3893 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9840    1.0730    0.6483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7984    2.1355    1.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2517    3.3246    1.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8851    3.4832    1.4034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0859    2.4414    0.9842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6298    1.2105    0.5966 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2528    0.1694    0.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0829   -0.9404   -0.2764 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6620    0.3858    0.1149 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5582   -0.6134   -0.3359 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4298   -0.9516    0.6778 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6752   -1.3180    0.2160 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4879   -1.8852    1.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9858   -1.9624    2.4540 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7825   -2.3396    1.1439 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4343   -0.0840   -0.2886 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4579   -0.4678   -1.1485 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4317    0.8252   -0.9270 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8588    1.6010    0.1068 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3242   -0.0047   -1.5076 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7339   -0.9437   -2.4149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5743    0.7484   -0.7569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8732    0.5715   -1.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5126   -0.6138   -1.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7935   -0.8644   -1.5809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8620   -1.6223   -0.4308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6776   -3.1687   -0.2086 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.3567   -2.2011    1.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6287   -3.3474    1.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1413   -3.0810    0.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0576   -1.0792    0.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8676    2.0492    1.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8782    4.1572    1.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4897    4.4494    1.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9854    2.5533    0.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9822   -1.5099   -0.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6169   -2.0903   -0.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3265   -2.2315    0.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8429    0.4160    0.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9532    0.3588   -1.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    1.5511   -1.6388 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1017    1.2658    0.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6311    0.7060   -2.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8492   -0.5675   -3.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0889    1.6891   -0.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3560    1.3786   -1.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3478   -0.1972   -2.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 16 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
  3 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 30 31  1  0
 30  2  1  0
 10  5  1  0
 24 14  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  4 35  1  0
  6 36  1  0
  7 37  1  0
  8 38  1  0
  9 39  1  0
 14 40  1  6
 16 41  1  6
 19 42  1  0
 20 43  1  1
 21 44  1  0
 22 45  1  6
 23 46  1  0
 24 47  1  6
 25 48  1  0
 26 49  1  0
 27 50  1  0
 29 51  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(b-1-O-[N-(2-Methyl-3-chlorophenyl-4-hydroxy)anthraniloyl]-D-glucupyranuronate)	Generator
(b-1-O-[N-(2-Methyl-3-chlorophenyl-4-hydroxy)anthraniloyl]-D-glucupyranuronic acid)	Generator
(beta-1-O-[N-(2-Methyl-3-chlorophenyl-4-hydroxy)anthraniloyl]-D-glucupyranuronate)	Generator
(Β-1-O-[N-(2-methyl-3-chlorophenyl-4-hydroxy)anthraniloyl]-D-glucupyranuronate)	Generator
(Β-1-O-[N-(2-methyl-3-chlorophenyl-4-hydroxy)anthraniloyl]-D-glucupyranuronic acid)	Generator
(2S,3S,4S,5R,6S)-6-{2-[(3-chloro-4-hydroxy-2-methylphenyl)amino]benzoyloxy}-3,4,5-trihydroxyoxane-2-carboxylate	Generator

Chemical Formula

C₂₀H₂₀ClNO₉

Average Molecular Weight

453.827

Monoisotopic Molecular Weight

453.08265895

IUPAC Name

(2S,3S,4S,5R,6S)-6-{2-[(3-chloro-4-hydroxy-2-methylphenyl)amino]benzoyloxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

(2S,3S,4S,5R,6S)-6-{2-[(3-chloro-4-hydroxy-2-methylphenyl)amino]benzoyloxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC1=C(NC2=CC=CC=C2C(=O)O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=CC(O)=C1Cl

InChI Identifier

InChI=1S/C20H20ClNO9/c1-8-10(6-7-12(23)13(8)21)22-11-5-3-2-4-9(11)19(29)31-20-16(26)14(24)15(25)17(30-20)18(27)28/h2-7,14-17,20,22-26H,1H3,(H,27,28)/t14-,15-,16+,17-,20-/m0/s1

InChI Key

PZKAQECJZQGQBZ-GHHWKCCRSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Long-chain fatty acids

Alternative Parents

Substituents

Long-chain fatty acid
Unsaturated fatty acid
Straight chain fatty acid
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

10-heptadecenoic acid (CHEBI:75094 )
Unsaturated fatty acids (LMFA01030283 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0060035)

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
Water Solubility	1.22 g/L	ALOGPS
logP	2.18	ALOGPS
logP	3.44	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	3.12	ChemAxon
pKa (Strongest Basic)	-0.69	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	165.78 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	105.93 m³·mol⁻¹	ChemAxon
Polarizability	43.4 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	192.212	30932474
DeepCCS	[M-H]-	190.317	30932474
DeepCCS	[M-2H]-	223.558	30932474
DeepCCS	[M+Na]+	197.849	30932474
AllCCS	[M+H]+	201.7	32859911
AllCCS	[M+H-H2O]+	199.5	32859911
AllCCS	[M+NH4]+	203.7	32859911
AllCCS	[M+Na]+	204.3	32859911
AllCCS	[M-H]-	196.5	32859911
AllCCS	[M+Na-2H]-	196.8	32859911
AllCCS	[M+HCOO]-	197.2	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	5.77 minutes	32390414
Predicted by Siyang on May 30, 2022	12.6091 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.57 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1960.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	219.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	93.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	165.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	66.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	428.5 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	469.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	155.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	779.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	356.4 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1367.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	256.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	309.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	361.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	193.1 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	181.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(beta-1-O-[N-(2-methyl-3-chlorophenyl-4-hydroxy)anthraniloyl]-D-glucupyranuronic acid)	CC1=C(NC2=CC=CC=C2C(=O)O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=CC(O)=C1Cl	5787.6	Standard polar	33892256
(beta-1-O-[N-(2-methyl-3-chlorophenyl-4-hydroxy)anthraniloyl]-D-glucupyranuronic acid)	CC1=C(NC2=CC=CC=C2C(=O)O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=CC(O)=C1Cl	3569.1	Standard non polar	33892256
(beta-1-O-[N-(2-methyl-3-chlorophenyl-4-hydroxy)anthraniloyl]-D-glucupyranuronic acid)	CC1=C(NC2=CC=CC=C2C(=O)O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=CC(O)=C1Cl	3848.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(beta-1-O-[N-(2-methyl-3-chlorophenyl-4-hydroxy)anthraniloyl]-D-glucupyranuronic acid),1TMS,isomer #1	CC1=C(NC2=CC=CC=C2C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=CC(O)=C1Cl	3674.5	Semi standard non polar	33892256
(beta-1-O-[N-(2-methyl-3-chlorophenyl-4-hydroxy)anthraniloyl]-D-glucupyranuronic acid),1TMS,isomer #2	CC1=C(NC2=CC=CC=C2C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=CC(O)=C1Cl	3649.2	Semi standard non polar	33892256
(beta-1-O-[N-(2-methyl-3-chlorophenyl-4-hydroxy)anthraniloyl]-D-glucupyranuronic acid),1TMS,isomer #3	CC1=C(NC2=CC=CC=C2C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=CC(O)=C1Cl	3673.8	Semi standard non polar	33892256
(beta-1-O-[N-(2-methyl-3-chlorophenyl-4-hydroxy)anthraniloyl]-D-glucupyranuronic acid),1TMS,isomer #4	CC1=C(NC2=CC=CC=C2C(=O)O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C=CC(O)=C1Cl	3674.2	Semi standard non polar	33892256
(beta-1-O-[N-(2-methyl-3-chlorophenyl-4-hydroxy)anthraniloyl]-D-glucupyranuronic acid),1TMS,isomer #5	CC1=C(NC2=CC=CC=C2C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C=CC(O[Si](C)(C)C)=C1Cl	3696.5	Semi standard non polar	33892256
(beta-1-O-[N-(2-methyl-3-chlorophenyl-4-hydroxy)anthraniloyl]-D-glucupyranuronic acid),1TMS,isomer #6	CC1=C(N(C2=CC=CC=C2C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)[Si](C)(C)C)C=CC(O)=C1Cl	3524.2	Semi standard non polar	33892256
(beta-1-O-[N-(2-methyl-3-chlorophenyl-4-hydroxy)anthraniloyl]-D-glucupyranuronic acid),2TMS,isomer #1	CC1=C(NC2=CC=CC=C2C(=O)O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=CC(O)=C1Cl	3638.9	Semi standard non polar	33892256
(beta-1-O-[N-(2-methyl-3-chlorophenyl-4-hydroxy)anthraniloyl]-D-glucupyranuronic acid),2TMS,isomer #10	CC1=C(NC2=CC=CC=C2C(=O)O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=CC(O)=C1Cl	3634.6	Semi standard non polar	33892256
(beta-1-O-[N-(2-methyl-3-chlorophenyl-4-hydroxy)anthraniloyl]-D-glucupyranuronic acid),2TMS,isomer #11	CC1=C(NC2=CC=CC=C2C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C1Cl	3645.3	Semi standard non polar	33892256
(beta-1-O-[N-(2-methyl-3-chlorophenyl-4-hydroxy)anthraniloyl]-D-glucupyranuronic acid),2TMS,isomer #12	CC1=C(N(C2=CC=CC=C2C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)[Si](C)(C)C)C=CC(O)=C1Cl	3501.7	Semi standard non polar	33892256
(beta-1-O-[N-(2-methyl-3-chlorophenyl-4-hydroxy)anthraniloyl]-D-glucupyranuronic acid),2TMS,isomer #13	CC1=C(NC2=CC=CC=C2C(=O)O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C=CC(O[Si](C)(C)C)=C1Cl	3647.5	Semi standard non polar	33892256
(beta-1-O-[N-(2-methyl-3-chlorophenyl-4-hydroxy)anthraniloyl]-D-glucupyranuronic acid),2TMS,isomer #14	CC1=C(N(C2=CC=CC=C2C(=O)O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)[Si](C)(C)C)C=CC(O)=C1Cl	3469.1	Semi standard non polar	33892256
(beta-1-O-[N-(2-methyl-3-chlorophenyl-4-hydroxy)anthraniloyl]-D-glucupyranuronic acid),2TMS,isomer #15	CC1=C(N(C2=CC=CC=C2C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C1Cl	3467.5	Semi standard non polar	33892256
(beta-1-O-[N-(2-methyl-3-chlorophenyl-4-hydroxy)anthraniloyl]-D-glucupyranuronic acid),2TMS,isomer #2	CC1=C(NC2=CC=CC=C2C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C=CC(O)=C1Cl	3614.9	Semi standard non polar	33892256
(beta-1-O-[N-(2-methyl-3-chlorophenyl-4-hydroxy)anthraniloyl]-D-glucupyranuronic acid),2TMS,isomer #3	CC1=C(NC2=CC=CC=C2C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C=CC(O)=C1Cl	3632.5	Semi standard non polar	33892256
(beta-1-O-[N-(2-methyl-3-chlorophenyl-4-hydroxy)anthraniloyl]-D-glucupyranuronic acid),2TMS,isomer #4	CC1=C(NC2=CC=CC=C2C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=CC(O[Si](C)(C)C)=C1Cl	3642.0	Semi standard non polar	33892256
(beta-1-O-[N-(2-methyl-3-chlorophenyl-4-hydroxy)anthraniloyl]-D-glucupyranuronic acid),2TMS,isomer #5	CC1=C(N(C2=CC=CC=C2C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)[Si](C)(C)C)C=CC(O)=C1Cl	3508.7	Semi standard non polar	33892256
(beta-1-O-[N-(2-methyl-3-chlorophenyl-4-hydroxy)anthraniloyl]-D-glucupyranuronic acid),2TMS,isomer #6	CC1=C(NC2=CC=CC=C2C(=O)O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=CC(O)=C1Cl	3610.3	Semi standard non polar	33892256
(beta-1-O-[N-(2-methyl-3-chlorophenyl-4-hydroxy)anthraniloyl]-D-glucupyranuronic acid),2TMS,isomer #7	CC1=C(NC2=CC=CC=C2C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=CC(O)=C1Cl	3612.0	Semi standard non polar	33892256
(beta-1-O-[N-(2-methyl-3-chlorophenyl-4-hydroxy)anthraniloyl]-D-glucupyranuronic acid),2TMS,isomer #8	CC1=C(NC2=CC=CC=C2C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=CC(O[Si](C)(C)C)=C1Cl	3634.8	Semi standard non polar	33892256
(beta-1-O-[N-(2-methyl-3-chlorophenyl-4-hydroxy)anthraniloyl]-D-glucupyranuronic acid),2TMS,isomer #9	CC1=C(N(C2=CC=CC=C2C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)[Si](C)(C)C)C=CC(O)=C1Cl	3498.3	Semi standard non polar	33892256
(beta-1-O-[N-(2-methyl-3-chlorophenyl-4-hydroxy)anthraniloyl]-D-glucupyranuronic acid),3TMS,isomer #1	CC1=C(NC2=CC=CC=C2C(=O)O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C=CC(O)=C1Cl	3631.9	Semi standard non polar	33892256
(beta-1-O-[N-(2-methyl-3-chlorophenyl-4-hydroxy)anthraniloyl]-D-glucupyranuronic acid),3TMS,isomer #10	CC1=C(N(C2=CC=CC=C2C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C1Cl	3487.0	Semi standard non polar	33892256
(beta-1-O-[N-(2-methyl-3-chlorophenyl-4-hydroxy)anthraniloyl]-D-glucupyranuronic acid),3TMS,isomer #11	CC1=C(NC2=CC=CC=C2C(=O)O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=CC(O)=C1Cl	3620.1	Semi standard non polar	33892256
(beta-1-O-[N-(2-methyl-3-chlorophenyl-4-hydroxy)anthraniloyl]-D-glucupyranuronic acid),3TMS,isomer #12	CC1=C(NC2=CC=CC=C2C(=O)O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=CC(O[Si](C)(C)C)=C1Cl	3644.1	Semi standard non polar	33892256
(beta-1-O-[N-(2-methyl-3-chlorophenyl-4-hydroxy)anthraniloyl]-D-glucupyranuronic acid),3TMS,isomer #13	CC1=C(N(C2=CC=CC=C2C(=O)O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)[Si](C)(C)C)C=CC(O)=C1Cl	3502.9	Semi standard non polar	33892256
(beta-1-O-[N-(2-methyl-3-chlorophenyl-4-hydroxy)anthraniloyl]-D-glucupyranuronic acid),3TMS,isomer #14	CC1=C(NC2=CC=CC=C2C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C1Cl	3627.1	Semi standard non polar	33892256
(beta-1-O-[N-(2-methyl-3-chlorophenyl-4-hydroxy)anthraniloyl]-D-glucupyranuronic acid),3TMS,isomer #15	CC1=C(N(C2=CC=CC=C2C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)[Si](C)(C)C)C=CC(O)=C1Cl	3513.9	Semi standard non polar	33892256
(beta-1-O-[N-(2-methyl-3-chlorophenyl-4-hydroxy)anthraniloyl]-D-glucupyranuronic acid),3TMS,isomer #16	CC1=C(N(C2=CC=CC=C2C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C1Cl	3480.7	Semi standard non polar	33892256
(beta-1-O-[N-(2-methyl-3-chlorophenyl-4-hydroxy)anthraniloyl]-D-glucupyranuronic acid),3TMS,isomer #17	CC1=C(NC2=CC=CC=C2C(=O)O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C1Cl	3666.2	Semi standard non polar	33892256
(beta-1-O-[N-(2-methyl-3-chlorophenyl-4-hydroxy)anthraniloyl]-D-glucupyranuronic acid),3TMS,isomer #18	CC1=C(N(C2=CC=CC=C2C(=O)O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)[Si](C)(C)C)C=CC(O)=C1Cl	3507.9	Semi standard non polar	33892256
(beta-1-O-[N-(2-methyl-3-chlorophenyl-4-hydroxy)anthraniloyl]-D-glucupyranuronic acid),3TMS,isomer #19	CC1=C(N(C2=CC=CC=C2C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C1Cl	3479.2	Semi standard non polar	33892256
(beta-1-O-[N-(2-methyl-3-chlorophenyl-4-hydroxy)anthraniloyl]-D-glucupyranuronic acid),3TMS,isomer #2	CC1=C(NC2=CC=CC=C2C(=O)O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C=CC(O)=C1Cl	3650.5	Semi standard non polar	33892256
(beta-1-O-[N-(2-methyl-3-chlorophenyl-4-hydroxy)anthraniloyl]-D-glucupyranuronic acid),3TMS,isomer #20	CC1=C(N(C2=CC=CC=C2C(=O)O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C1Cl	3477.5	Semi standard non polar	33892256
(beta-1-O-[N-(2-methyl-3-chlorophenyl-4-hydroxy)anthraniloyl]-D-glucupyranuronic acid),3TMS,isomer #3	CC1=C(NC2=CC=CC=C2C(=O)O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=CC(O[Si](C)(C)C)=C1Cl	3676.4	Semi standard non polar	33892256
(beta-1-O-[N-(2-methyl-3-chlorophenyl-4-hydroxy)anthraniloyl]-D-glucupyranuronic acid),3TMS,isomer #4	CC1=C(N(C2=CC=CC=C2C(=O)O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)[Si](C)(C)C)C=CC(O)=C1Cl	3524.8	Semi standard non polar	33892256
(beta-1-O-[N-(2-methyl-3-chlorophenyl-4-hydroxy)anthraniloyl]-D-glucupyranuronic acid),3TMS,isomer #5	CC1=C(NC2=CC=CC=C2C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=CC(O)=C1Cl	3633.1	Semi standard non polar	33892256
(beta-1-O-[N-(2-methyl-3-chlorophenyl-4-hydroxy)anthraniloyl]-D-glucupyranuronic acid),3TMS,isomer #6	CC1=C(NC2=CC=CC=C2C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C=CC(O[Si](C)(C)C)=C1Cl	3628.8	Semi standard non polar	33892256
(beta-1-O-[N-(2-methyl-3-chlorophenyl-4-hydroxy)anthraniloyl]-D-glucupyranuronic acid),3TMS,isomer #7	CC1=C(N(C2=CC=CC=C2C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)[Si](C)(C)C)C=CC(O)=C1Cl	3517.3	Semi standard non polar	33892256
(beta-1-O-[N-(2-methyl-3-chlorophenyl-4-hydroxy)anthraniloyl]-D-glucupyranuronic acid),3TMS,isomer #8	CC1=C(NC2=CC=CC=C2C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C1Cl	3651.7	Semi standard non polar	33892256
(beta-1-O-[N-(2-methyl-3-chlorophenyl-4-hydroxy)anthraniloyl]-D-glucupyranuronic acid),3TMS,isomer #9	CC1=C(N(C2=CC=CC=C2C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)[Si](C)(C)C)C=CC(O)=C1Cl	3526.1	Semi standard non polar	33892256
(beta-1-O-[N-(2-methyl-3-chlorophenyl-4-hydroxy)anthraniloyl]-D-glucupyranuronic acid),4TMS,isomer #1	CC1=C(NC2=CC=CC=C2C(=O)O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=CC(O)=C1Cl	3667.0	Semi standard non polar	33892256
(beta-1-O-[N-(2-methyl-3-chlorophenyl-4-hydroxy)anthraniloyl]-D-glucupyranuronic acid),4TMS,isomer #10	CC1=C(N(C2=CC=CC=C2C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C1Cl	3516.2	Semi standard non polar	33892256
(beta-1-O-[N-(2-methyl-3-chlorophenyl-4-hydroxy)anthraniloyl]-D-glucupyranuronic acid),4TMS,isomer #11	CC1=C(NC2=CC=CC=C2C(=O)O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C1Cl	3667.0	Semi standard non polar	33892256
(beta-1-O-[N-(2-methyl-3-chlorophenyl-4-hydroxy)anthraniloyl]-D-glucupyranuronic acid),4TMS,isomer #12	CC1=C(N(C2=CC=CC=C2C(=O)O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)[Si](C)(C)C)C=CC(O)=C1Cl	3532.6	Semi standard non polar	33892256
(beta-1-O-[N-(2-methyl-3-chlorophenyl-4-hydroxy)anthraniloyl]-D-glucupyranuronic acid),4TMS,isomer #13	CC1=C(N(C2=CC=CC=C2C(=O)O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C1Cl	3518.2	Semi standard non polar	33892256
(beta-1-O-[N-(2-methyl-3-chlorophenyl-4-hydroxy)anthraniloyl]-D-glucupyranuronic acid),4TMS,isomer #14	CC1=C(N(C2=CC=CC=C2C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C1Cl	3507.4	Semi standard non polar	33892256
(beta-1-O-[N-(2-methyl-3-chlorophenyl-4-hydroxy)anthraniloyl]-D-glucupyranuronic acid),4TMS,isomer #15	CC1=C(N(C2=CC=CC=C2C(=O)O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C1Cl	3518.3	Semi standard non polar	33892256
(beta-1-O-[N-(2-methyl-3-chlorophenyl-4-hydroxy)anthraniloyl]-D-glucupyranuronic acid),4TMS,isomer #2	CC1=C(NC2=CC=CC=C2C(=O)O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C=CC(O[Si](C)(C)C)=C1Cl	3673.8	Semi standard non polar	33892256
(beta-1-O-[N-(2-methyl-3-chlorophenyl-4-hydroxy)anthraniloyl]-D-glucupyranuronic acid),4TMS,isomer #3	CC1=C(N(C2=CC=CC=C2C(=O)O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)[Si](C)(C)C)C=CC(O)=C1Cl	3538.4	Semi standard non polar	33892256
(beta-1-O-[N-(2-methyl-3-chlorophenyl-4-hydroxy)anthraniloyl]-D-glucupyranuronic acid),4TMS,isomer #4	CC1=C(NC2=CC=CC=C2C(=O)O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C1Cl	3690.0	Semi standard non polar	33892256
(beta-1-O-[N-(2-methyl-3-chlorophenyl-4-hydroxy)anthraniloyl]-D-glucupyranuronic acid),4TMS,isomer #5	CC1=C(N(C2=CC=CC=C2C(=O)O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)[Si](C)(C)C)C=CC(O)=C1Cl	3559.2	Semi standard non polar	33892256
(beta-1-O-[N-(2-methyl-3-chlorophenyl-4-hydroxy)anthraniloyl]-D-glucupyranuronic acid),4TMS,isomer #6	CC1=C(N(C2=CC=CC=C2C(=O)O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C1Cl	3535.4	Semi standard non polar	33892256
(beta-1-O-[N-(2-methyl-3-chlorophenyl-4-hydroxy)anthraniloyl]-D-glucupyranuronic acid),4TMS,isomer #7	CC1=C(NC2=CC=CC=C2C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C1Cl	3659.3	Semi standard non polar	33892256
(beta-1-O-[N-(2-methyl-3-chlorophenyl-4-hydroxy)anthraniloyl]-D-glucupyranuronic acid),4TMS,isomer #8	CC1=C(N(C2=CC=CC=C2C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)[Si](C)(C)C)C=CC(O)=C1Cl	3539.9	Semi standard non polar	33892256
(beta-1-O-[N-(2-methyl-3-chlorophenyl-4-hydroxy)anthraniloyl]-D-glucupyranuronic acid),4TMS,isomer #9	CC1=C(N(C2=CC=CC=C2C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C1Cl	3515.7	Semi standard non polar	33892256
(beta-1-O-[N-(2-methyl-3-chlorophenyl-4-hydroxy)anthraniloyl]-D-glucupyranuronic acid),5TMS,isomer #1	CC1=C(NC2=CC=CC=C2C(=O)O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C1Cl	3697.1	Semi standard non polar	33892256
(beta-1-O-[N-(2-methyl-3-chlorophenyl-4-hydroxy)anthraniloyl]-D-glucupyranuronic acid),5TMS,isomer #2	CC1=C(N(C2=CC=CC=C2C(=O)O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)[Si](C)(C)C)C=CC(O)=C1Cl	3590.2	Semi standard non polar	33892256
(beta-1-O-[N-(2-methyl-3-chlorophenyl-4-hydroxy)anthraniloyl]-D-glucupyranuronic acid),5TMS,isomer #3	CC1=C(N(C2=CC=CC=C2C(=O)O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C1Cl	3558.5	Semi standard non polar	33892256
(beta-1-O-[N-(2-methyl-3-chlorophenyl-4-hydroxy)anthraniloyl]-D-glucupyranuronic acid),5TMS,isomer #4	CC1=C(N(C2=CC=CC=C2C(=O)O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C1Cl	3579.8	Semi standard non polar	33892256
(beta-1-O-[N-(2-methyl-3-chlorophenyl-4-hydroxy)anthraniloyl]-D-glucupyranuronic acid),5TMS,isomer #5	CC1=C(N(C2=CC=CC=C2C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C1Cl	3546.2	Semi standard non polar	33892256
(beta-1-O-[N-(2-methyl-3-chlorophenyl-4-hydroxy)anthraniloyl]-D-glucupyranuronic acid),5TMS,isomer #6	CC1=C(N(C2=CC=CC=C2C(=O)O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C1Cl	3557.4	Semi standard non polar	33892256
(beta-1-O-[N-(2-methyl-3-chlorophenyl-4-hydroxy)anthraniloyl]-D-glucupyranuronic acid),6TMS,isomer #1	CC1=C(N(C2=CC=CC=C2C(=O)O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C1Cl	3605.4	Semi standard non polar	33892256
(beta-1-O-[N-(2-methyl-3-chlorophenyl-4-hydroxy)anthraniloyl]-D-glucupyranuronic acid),6TMS,isomer #1	CC1=C(N(C2=CC=CC=C2C(=O)O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C1Cl	3309.4	Standard non polar	33892256
(beta-1-O-[N-(2-methyl-3-chlorophenyl-4-hydroxy)anthraniloyl]-D-glucupyranuronic acid),6TMS,isomer #1	CC1=C(N(C2=CC=CC=C2C(=O)O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C1Cl	3820.7	Standard polar	33892256
(beta-1-O-[N-(2-methyl-3-chlorophenyl-4-hydroxy)anthraniloyl]-D-glucupyranuronic acid),1TBDMS,isomer #1	CC1=C(NC2=CC=CC=C2C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)C=CC(O)=C1Cl	3907.2	Semi standard non polar	33892256
(beta-1-O-[N-(2-methyl-3-chlorophenyl-4-hydroxy)anthraniloyl]-D-glucupyranuronic acid),1TBDMS,isomer #2	CC1=C(NC2=CC=CC=C2C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=CC(O)=C1Cl	3894.4	Semi standard non polar	33892256
(beta-1-O-[N-(2-methyl-3-chlorophenyl-4-hydroxy)anthraniloyl]-D-glucupyranuronic acid),1TBDMS,isomer #3	CC1=C(NC2=CC=CC=C2C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=CC(O)=C1Cl	3914.2	Semi standard non polar	33892256
(beta-1-O-[N-(2-methyl-3-chlorophenyl-4-hydroxy)anthraniloyl]-D-glucupyranuronic acid),1TBDMS,isomer #4	CC1=C(NC2=CC=CC=C2C(=O)O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C=CC(O)=C1Cl	3921.8	Semi standard non polar	33892256
(beta-1-O-[N-(2-methyl-3-chlorophenyl-4-hydroxy)anthraniloyl]-D-glucupyranuronic acid),1TBDMS,isomer #5	CC1=C(NC2=CC=CC=C2C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C=CC(O[Si](C)(C)C(C)(C)C)=C1Cl	3945.0	Semi standard non polar	33892256
(beta-1-O-[N-(2-methyl-3-chlorophenyl-4-hydroxy)anthraniloyl]-D-glucupyranuronic acid),1TBDMS,isomer #6	CC1=C(N(C2=CC=CC=C2C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)[Si](C)(C)C(C)(C)C)C=CC(O)=C1Cl	3745.4	Semi standard non polar	33892256
(beta-1-O-[N-(2-methyl-3-chlorophenyl-4-hydroxy)anthraniloyl]-D-glucupyranuronic acid),2TBDMS,isomer #1	CC1=C(NC2=CC=CC=C2C(=O)O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)C=CC(O)=C1Cl	4071.7	Semi standard non polar	33892256
(beta-1-O-[N-(2-methyl-3-chlorophenyl-4-hydroxy)anthraniloyl]-D-glucupyranuronic acid),2TBDMS,isomer #10	CC1=C(NC2=CC=CC=C2C(=O)O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=CC(O)=C1Cl	4064.0	Semi standard non polar	33892256
(beta-1-O-[N-(2-methyl-3-chlorophenyl-4-hydroxy)anthraniloyl]-D-glucupyranuronic acid),2TBDMS,isomer #11	CC1=C(NC2=CC=CC=C2C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=CC(O[Si](C)(C)C(C)(C)C)=C1Cl	4098.1	Semi standard non polar	33892256
(beta-1-O-[N-(2-methyl-3-chlorophenyl-4-hydroxy)anthraniloyl]-D-glucupyranuronic acid),2TBDMS,isomer #12	CC1=C(N(C2=CC=CC=C2C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=CC(O)=C1Cl	3913.0	Semi standard non polar	33892256
(beta-1-O-[N-(2-methyl-3-chlorophenyl-4-hydroxy)anthraniloyl]-D-glucupyranuronic acid),2TBDMS,isomer #13	CC1=C(NC2=CC=CC=C2C(=O)O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C=CC(O[Si](C)(C)C(C)(C)C)=C1Cl	4106.7	Semi standard non polar	33892256
(beta-1-O-[N-(2-methyl-3-chlorophenyl-4-hydroxy)anthraniloyl]-D-glucupyranuronic acid),2TBDMS,isomer #14	CC1=C(N(C2=CC=CC=C2C(=O)O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)[Si](C)(C)C(C)(C)C)C=CC(O)=C1Cl	3907.6	Semi standard non polar	33892256
(beta-1-O-[N-(2-methyl-3-chlorophenyl-4-hydroxy)anthraniloyl]-D-glucupyranuronic acid),2TBDMS,isomer #15	CC1=C(N(C2=CC=CC=C2C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)[Si](C)(C)C(C)(C)C)C=CC(O[Si](C)(C)C(C)(C)C)=C1Cl	3924.2	Semi standard non polar	33892256
(beta-1-O-[N-(2-methyl-3-chlorophenyl-4-hydroxy)anthraniloyl]-D-glucupyranuronic acid),2TBDMS,isomer #2	CC1=C(NC2=CC=CC=C2C(=O)O[C@@H]2O[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]2O)C=CC(O)=C1Cl	4042.9	Semi standard non polar	33892256
(beta-1-O-[N-(2-methyl-3-chlorophenyl-4-hydroxy)anthraniloyl]-D-glucupyranuronic acid),2TBDMS,isomer #3	CC1=C(NC2=CC=CC=C2C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=CC(O)=C1Cl	4064.9	Semi standard non polar	33892256
(beta-1-O-[N-(2-methyl-3-chlorophenyl-4-hydroxy)anthraniloyl]-D-glucupyranuronic acid),2TBDMS,isomer #4	CC1=C(NC2=CC=CC=C2C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)C=CC(O[Si](C)(C)C(C)(C)C)=C1Cl	4094.8	Semi standard non polar	33892256
(beta-1-O-[N-(2-methyl-3-chlorophenyl-4-hydroxy)anthraniloyl]-D-glucupyranuronic acid),2TBDMS,isomer #5	CC1=C(N(C2=CC=CC=C2C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)[Si](C)(C)C(C)(C)C)C=CC(O)=C1Cl	3919.3	Semi standard non polar	33892256
(beta-1-O-[N-(2-methyl-3-chlorophenyl-4-hydroxy)anthraniloyl]-D-glucupyranuronic acid),2TBDMS,isomer #6	CC1=C(NC2=CC=CC=C2C(=O)O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=CC(O)=C1Cl	4041.3	Semi standard non polar	33892256
(beta-1-O-[N-(2-methyl-3-chlorophenyl-4-hydroxy)anthraniloyl]-D-glucupyranuronic acid),2TBDMS,isomer #7	CC1=C(NC2=CC=CC=C2C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C=CC(O)=C1Cl	4033.7	Semi standard non polar	33892256
(beta-1-O-[N-(2-methyl-3-chlorophenyl-4-hydroxy)anthraniloyl]-D-glucupyranuronic acid),2TBDMS,isomer #8	CC1=C(NC2=CC=CC=C2C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=CC(O[Si](C)(C)C(C)(C)C)=C1Cl	4093.2	Semi standard non polar	33892256
(beta-1-O-[N-(2-methyl-3-chlorophenyl-4-hydroxy)anthraniloyl]-D-glucupyranuronic acid),2TBDMS,isomer #9	CC1=C(N(C2=CC=CC=C2C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)[Si](C)(C)C(C)(C)C)C=CC(O)=C1Cl	3910.1	Semi standard non polar	33892256
(beta-1-O-[N-(2-methyl-3-chlorophenyl-4-hydroxy)anthraniloyl]-D-glucupyranuronic acid),3TBDMS,isomer #1	CC1=C(NC2=CC=CC=C2C(=O)O[C@@H]2O[C@H](C(=O)O[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]2O)C=CC(O)=C1Cl	4205.8	Semi standard non polar	33892256
(beta-1-O-[N-(2-methyl-3-chlorophenyl-4-hydroxy)anthraniloyl]-D-glucupyranuronic acid),3TBDMS,isomer #10	CC1=C(N(C2=CC=CC=C2C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)[Si](C)(C)C(C)(C)C)C=CC(O[Si](C)(C)C(C)(C)C)=C1Cl	4103.7	Semi standard non polar	33892256
(beta-1-O-[N-(2-methyl-3-chlorophenyl-4-hydroxy)anthraniloyl]-D-glucupyranuronic acid),3TBDMS,isomer #11	CC1=C(NC2=CC=CC=C2C(=O)O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C=CC(O)=C1Cl	4204.7	Semi standard non polar	33892256
(beta-1-O-[N-(2-methyl-3-chlorophenyl-4-hydroxy)anthraniloyl]-D-glucupyranuronic acid),3TBDMS,isomer #12	CC1=C(NC2=CC=CC=C2C(=O)O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=CC(O[Si](C)(C)C(C)(C)C)=C1Cl	4253.9	Semi standard non polar	33892256
(beta-1-O-[N-(2-methyl-3-chlorophenyl-4-hydroxy)anthraniloyl]-D-glucupyranuronic acid),3TBDMS,isomer #13	CC1=C(N(C2=CC=CC=C2C(=O)O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)[Si](C)(C)C(C)(C)C)C=CC(O)=C1Cl	4086.4	Semi standard non polar	33892256
(beta-1-O-[N-(2-methyl-3-chlorophenyl-4-hydroxy)anthraniloyl]-D-glucupyranuronic acid),3TBDMS,isomer #14	CC1=C(NC2=CC=CC=C2C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C=CC(O[Si](C)(C)C(C)(C)C)=C1Cl	4230.5	Semi standard non polar	33892256
(beta-1-O-[N-(2-methyl-3-chlorophenyl-4-hydroxy)anthraniloyl]-D-glucupyranuronic acid),3TBDMS,isomer #15	CC1=C(N(C2=CC=CC=C2C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=CC(O)=C1Cl	4077.2	Semi standard non polar	33892256
(beta-1-O-[N-(2-methyl-3-chlorophenyl-4-hydroxy)anthraniloyl]-D-glucupyranuronic acid),3TBDMS,isomer #16	CC1=C(N(C2=CC=CC=C2C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)[Si](C)(C)C(C)(C)C)C=CC(O[Si](C)(C)C(C)(C)C)=C1Cl	4105.3	Semi standard non polar	33892256
(beta-1-O-[N-(2-methyl-3-chlorophenyl-4-hydroxy)anthraniloyl]-D-glucupyranuronic acid),3TBDMS,isomer #17	CC1=C(NC2=CC=CC=C2C(=O)O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=CC(O[Si](C)(C)C(C)(C)C)=C1Cl	4282.6	Semi standard non polar	33892256
(beta-1-O-[N-(2-methyl-3-chlorophenyl-4-hydroxy)anthraniloyl]-D-glucupyranuronic acid),3TBDMS,isomer #18	CC1=C(N(C2=CC=CC=C2C(=O)O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=CC(O)=C1Cl	4094.9	Semi standard non polar	33892256
(beta-1-O-[N-(2-methyl-3-chlorophenyl-4-hydroxy)anthraniloyl]-D-glucupyranuronic acid),3TBDMS,isomer #19	CC1=C(N(C2=CC=CC=C2C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=CC(O[Si](C)(C)C(C)(C)C)=C1Cl	4103.0	Semi standard non polar	33892256
(beta-1-O-[N-(2-methyl-3-chlorophenyl-4-hydroxy)anthraniloyl]-D-glucupyranuronic acid),3TBDMS,isomer #2	CC1=C(NC2=CC=CC=C2C(=O)O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=CC(O)=C1Cl	4239.1	Semi standard non polar	33892256
(beta-1-O-[N-(2-methyl-3-chlorophenyl-4-hydroxy)anthraniloyl]-D-glucupyranuronic acid),3TBDMS,isomer #20	CC1=C(N(C2=CC=CC=C2C(=O)O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)[Si](C)(C)C(C)(C)C)C=CC(O[Si](C)(C)C(C)(C)C)=C1Cl	4108.7	Semi standard non polar	33892256
(beta-1-O-[N-(2-methyl-3-chlorophenyl-4-hydroxy)anthraniloyl]-D-glucupyranuronic acid),3TBDMS,isomer #3	CC1=C(NC2=CC=CC=C2C(=O)O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)C=CC(O[Si](C)(C)C(C)(C)C)=C1Cl	4288.6	Semi standard non polar	33892256
(beta-1-O-[N-(2-methyl-3-chlorophenyl-4-hydroxy)anthraniloyl]-D-glucupyranuronic acid),3TBDMS,isomer #4	CC1=C(N(C2=CC=CC=C2C(=O)O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)[Si](C)(C)C(C)(C)C)C=CC(O)=C1Cl	4100.6	Semi standard non polar	33892256
(beta-1-O-[N-(2-methyl-3-chlorophenyl-4-hydroxy)anthraniloyl]-D-glucupyranuronic acid),3TBDMS,isomer #5	CC1=C(NC2=CC=CC=C2C(=O)O[C@@H]2O[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]2O[Si](C)(C)C(C)(C)C)C=CC(O)=C1Cl	4221.1	Semi standard non polar	33892256
(beta-1-O-[N-(2-methyl-3-chlorophenyl-4-hydroxy)anthraniloyl]-D-glucupyranuronic acid),3TBDMS,isomer #6	CC1=C(NC2=CC=CC=C2C(=O)O[C@@H]2O[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]2O)C=CC(O[Si](C)(C)C(C)(C)C)=C1Cl	4244.4	Semi standard non polar	33892256
(beta-1-O-[N-(2-methyl-3-chlorophenyl-4-hydroxy)anthraniloyl]-D-glucupyranuronic acid),3TBDMS,isomer #7	CC1=C(N(C2=CC=CC=C2C(=O)O[C@@H]2O[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]2O)[Si](C)(C)C(C)(C)C)C=CC(O)=C1Cl	4084.6	Semi standard non polar	33892256
(beta-1-O-[N-(2-methyl-3-chlorophenyl-4-hydroxy)anthraniloyl]-D-glucupyranuronic acid),3TBDMS,isomer #8	CC1=C(NC2=CC=CC=C2C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=CC(O[Si](C)(C)C(C)(C)C)=C1Cl	4266.2	Semi standard non polar	33892256
(beta-1-O-[N-(2-methyl-3-chlorophenyl-4-hydroxy)anthraniloyl]-D-glucupyranuronic acid),3TBDMS,isomer #9	CC1=C(N(C2=CC=CC=C2C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=CC(O)=C1Cl	4085.7	Semi standard non polar	33892256

Spectra

Biological Properties

Cellular Locations

Membrane (predicted from logP)

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

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

131769800

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

Not Available

Showing metabocard for (beta-1-O-[N-(2-methyl-3-chlorophenyl-4-hydroxy)anthraniloyl]-D-glucupyranuronic acid) (HMDB0060035)

MOL for HMDB0060035 ((beta-1-O-[N-(2-methyl-3-chlorophenyl-4-hydroxy)anthraniloyl]-D-glucupyranuronic acid))

3D MOL for HMDB0060035 ((beta-1-O-[N-(2-methyl-3-chlorophenyl-4-hydroxy)anthraniloyl]-D-glucupyranuronic acid))

3D SDF for HMDB0060035 ((beta-1-O-[N-(2-methyl-3-chlorophenyl-4-hydroxy)anthraniloyl]-D-glucupyranuronic acid))

3D-SDF for HMDB0060035 ((beta-1-O-[N-(2-methyl-3-chlorophenyl-4-hydroxy)anthraniloyl]-D-glucupyranuronic acid))

PDB for HMDB0060035 ((beta-1-O-[N-(2-methyl-3-chlorophenyl-4-hydroxy)anthraniloyl]-D-glucupyranuronic acid))

3D PDB for HMDB0060035 ((beta-1-O-[N-(2-methyl-3-chlorophenyl-4-hydroxy)anthraniloyl]-D-glucupyranuronic acid))

SMILES for HMDB0060035 ((beta-1-O-[N-(2-methyl-3-chlorophenyl-4-hydroxy)anthraniloyl]-D-glucupyranuronic acid))

INCHI for HMDB0060035 ((beta-1-O-[N-(2-methyl-3-chlorophenyl-4-hydroxy)anthraniloyl]-D-glucupyranuronic acid))

Structure for HMDB0060035 ((beta-1-O-[N-(2-methyl-3-chlorophenyl-4-hydroxy)anthraniloyl]-D-glucupyranuronic acid))

3D Structure for HMDB0060035 ((beta-1-O-[N-(2-methyl-3-chlorophenyl-4-hydroxy)anthraniloyl]-D-glucupyranuronic acid))

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized