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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-22 19:51:16 UTC

Update Date

2021-09-14 14:57:25 UTC

HMDB ID

HMDB0061152

Secondary Accession Numbers

HMDB61152

Metabolite Identification

Common Name

Indacaterol-8-O-glucuronide

Description

Indacaterol-8-O-glucuronide is a metabolite of indacaterol. Indacaterol is an ultra-long-acting beta-adrenoceptor agonist developed by Novartis. It was approved by the European Medicines Agency (EMA) under the trade name Onbrez on November 30, 2009, and by the United States Food and Drug Administration (FDA), under the trade name Arcapta Neohaler, on July 1, 2011. It needs to be taken only once a day, unlike the currently available formoterol and salmeterol. (Wikipedia)

Structure

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

  Mrv0541 07221312512D          

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 33 41  1  6  0  0  0
M  END

HMDB0061152
     RDKit          3D
Indacaterol-8-O-glucuronide
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M  END

  Mrv0541 07221312512D          

 41 45  0  0  0  0            999 V2000
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   -2.1214    6.0697    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8359    5.6572    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8359    4.8322    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4070    4.8322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4070    5.6572    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6925    6.0697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6925    6.8947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0220    5.6572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1214    6.8947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5504    6.0697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5504    4.4197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  1  6  1  0  0  0  0
  7  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  7 10  1  0  0  0  0
  1 11  1  0  0  0  0
 10 12  2  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 21 17  1  0  0  0  0
 18 17  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 19 25  2  0  0  0  0
 19 20  1  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 11  1  1  0  0  0
 33 30  1  0  0  0  0
 30 34  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 34 35  1  0  0  0  0
 31 35  1  0  0  0  0
 35 36  1  1  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 31 39  1  6  0  0  0
 32 40  1  1  0  0  0
 33 41  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0061152

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC1=C(CC)C=C2CC(CC2=C1)NCC(O)C1=CC=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C2=C1C=CC(=O)N2

> <INCHI_IDENTIFIER>
InChI=1S/C30H36N2O9/c1-3-14-9-16-11-18(12-17(16)10-15(14)4-2)31-13-21(33)19-5-7-22(24-20(19)6-8-23(34)32-24)40-30-27(37)25(35)26(36)28(41-30)29(38)39/h5-10,18,21,25-28,30-31,33,35-37H,3-4,11-13H2,1-2H3,(H,32,34)(H,38,39)/t21?,25-,26-,27+,28-,30+/m0/s1

> <INCHI_KEY>
QTEUXTDFPHJNHA-PQBKFTBYSA-N

> <FORMULA>
C30H36N2O9

> <MOLECULAR_WEIGHT>
568.6148

> <EXACT_MASS>
568.24208076

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
60.42944709921213

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-6-[(5-{2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl}-2-oxo-1,2-dihydroquinolin-8-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
1.45

> <JCHEM_LOGP>
-0.16921292330656224

> <ALOGPS_LOGS>
-3.40

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.938637558730104

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.751570522698868

> <JCHEM_PKA_STRONGEST_BASIC>
9.567758202094167

> <JCHEM_POLAR_SURFACE_AREA>
177.81

> <JCHEM_REFRACTIVITY>
150.11420000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.25e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6S)-6-[(5-{2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl}-2-oxo-1H-quinolin-8-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0061152
     RDKit          3D
Indacaterol-8-O-glucuronide
 77 81  0  0  0  0  0  0  0  0999 V2000
    8.0063   -1.7705    2.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0271   -0.4456    2.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8237   -0.1895    1.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8047    0.6325    1.7185 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6610    0.9117    1.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5010    0.3694   -0.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4920   -0.4343   -0.7423 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6715   -0.7352   -0.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6770   -1.6241   -0.6724 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5251   -3.0198   -0.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1717    0.8173   -0.8003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9557    2.0961   -0.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5259    2.4752   -0.0453 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2038    2.6701   -1.4367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1937    3.0967   -1.7224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2664    3.2305   -3.1396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2332    2.1777   -1.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9709    0.9530   -0.7016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9662    0.1053   -0.3039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3286    0.4280   -0.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2952   -0.3692   -0.0814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2401   -1.1481    0.2836 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4549   -1.1097    1.6877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7866   -1.4463    1.9572 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9411   -1.6035    3.4086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0622   -1.9197    3.8940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8960   -1.4199    4.3035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1464   -2.7637    1.2936 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8844   -2.4425    0.1569 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8906   -3.4714    0.8156 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0316   -3.6068    1.9327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1985   -2.6019   -0.1791 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7462   -2.6650   -1.4608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5764    1.6835   -1.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8844    2.0229   -1.1988 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1668    3.2098   -1.7517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3925    3.5488   -1.9087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1790    4.0762   -2.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8480    3.7551   -2.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5591    2.5171   -1.4334 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4505    1.7427    1.3246 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8903   -2.3717    2.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0503   -2.3204    2.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1322   -1.6455    3.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0933    0.3469    2.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9746   -0.3252    1.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9686    1.0392    2.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3885   -0.8760   -1.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6753   -1.1923   -0.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5782   -1.6455   -1.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3264   -3.7188   -1.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5816   -3.0741    0.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4119   -3.4077    0.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3819    1.0564   -1.8778 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4018    0.0629   -0.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4967    2.9319   -0.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4515    3.3631    0.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9561    3.3756   -1.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4485    1.6905   -1.9471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2971    4.1416   -1.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1420    2.4108   -3.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0887    0.6936   -0.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7658   -0.8423    0.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2622   -0.7868   -0.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4783   -0.6384    1.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0377   -1.0096    5.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7625   -3.3833    1.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5505   -3.1446   -0.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1126   -4.4765    0.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5755   -3.7734    2.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1447   -2.8992   -0.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1777   -1.8028   -1.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6088    1.3507   -0.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4490    5.0354   -2.6044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0513    4.3992   -2.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7425    2.6317    1.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7349    1.0717    1.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  6 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 24 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 20 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  2  0
 39 40  1  0
 12 41  1  0
  8  3  1  0
 40 17  1  0
 41  5  1  0
 32 22  1  0
 40 34  2  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  2 45  1  0
  2 46  1  0
  4 47  1  0
  7 48  1  0
  9 49  1  0
  9 50  1  0
 10 51  1  0
 10 52  1  0
 10 53  1  0
 11 54  1  0
 11 55  1  0
 12 56  1  0
 13 57  1  0
 14 58  1  0
 14 59  1  0
 15 60  1  0
 16 61  1  0
 18 62  1  0
 19 63  1  0
 22 64  1  6
 24 65  1  6
 27 66  1  0
 28 67  1  1
 29 68  1  0
 30 69  1  6
 31 70  1  0
 32 71  1  6
 33 72  1  0
 35 73  1  0
 38 74  1  0
 39 75  1  0
 41 76  1  0
 41 77  1  0
M  END

HEADER    PROTEIN                                 22-JUL-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-JUL-13         0                                  
HETATM    1  C   UNK     0      -3.960   5.170   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.294   4.400   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.294   2.860   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.960   2.090   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.626   2.860   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.626   4.400   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      -1.293   5.170   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      -1.293   2.090   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.041   2.860   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.041   4.400   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -3.960   6.710   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       1.375   5.170   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -3.960   0.550   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.294  -0.220   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -2.626  -0.220   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0      -5.294  -1.760   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      -6.627  -2.530   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -7.873  -1.625   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -9.119  -2.530   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -8.643  -3.995   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -7.103  -3.995   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -9.674  -5.139   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -11.180  -4.819   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -11.656  -3.354   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -10.625  -2.210   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -13.162  -3.034   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -13.638  -1.569   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -12.210  -5.963   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -13.717  -5.643   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.960   8.250   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.960  11.330   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.294  10.560   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -5.294   9.020   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -2.626   9.020   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -2.626  10.560   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.293  11.330   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -1.293  12.870   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       0.041  10.560   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -3.960  12.870   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -6.627  11.330   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -6.627   8.250   0.000  0.00  0.00           O+0
CONECT    1    2    6   11                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   13                                                  
CONECT    5    4    6    8                                                  
CONECT    6    1    7    5                                                  
CONECT    7    6   10                                                       
CONECT    8    5    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    7   12                                                  
CONECT   11    1   30                                                       
CONECT   12   10                                                            
CONECT   13    4   14   15                                                  
CONECT   14   13   16                                                       
CONECT   15   13                                                            
CONECT   16   14   17                                                       
CONECT   17   16   21   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   25   20                                                  
CONECT   20   21   19   22                                                  
CONECT   21   17   20                                                       
CONECT   22   20   23                                                       
CONECT   23   22   24   28                                                  
CONECT   24   23   25   26                                                  
CONECT   25   19   24                                                       
CONECT   26   24   27                                                       
CONECT   27   26                                                            
CONECT   28   23   29                                                       
CONECT   29   28                                                            
CONECT   30   11   33   34                                                  
CONECT   31   32   35   39                                                  
CONECT   32   31   33   40                                                  
CONECT   33   30   32   41                                                  
CONECT   34   30   35                                                       
CONECT   35   34   31   36                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   31                                                            
CONECT   40   32                                                            
CONECT   41   33                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   90    0
END

COMPND    HMDB0061152
HETATM    1  C1  UNL     1       8.006  -1.770   2.737  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.027  -0.446   2.039  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.824  -0.190   1.212  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.805   0.633   1.719  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.661   0.912   1.012  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.501   0.369  -0.240  1.00  0.00           C  
HETATM    7  C7  UNL     1       5.492  -0.434  -0.742  1.00  0.00           C  
HETATM    8  C8  UNL     1       6.671  -0.735  -0.038  1.00  0.00           C  
HETATM    9  C9  UNL     1       7.677  -1.624  -0.672  1.00  0.00           C  
HETATM   10  C10 UNL     1       7.525  -3.020  -0.125  1.00  0.00           C  
HETATM   11  C11 UNL     1       3.172   0.817  -0.800  1.00  0.00           C  
HETATM   12  C12 UNL     1       2.956   2.096  -0.050  1.00  0.00           C  
HETATM   13  N1  UNL     1       1.526   2.475  -0.045  1.00  0.00           N  
HETATM   14  C13 UNL     1       1.204   2.670  -1.437  1.00  0.00           C  
HETATM   15  C14 UNL     1      -0.194   3.097  -1.722  1.00  0.00           C  
HETATM   16  O1  UNL     1      -0.266   3.230  -3.140  1.00  0.00           O  
HETATM   17  C15 UNL     1      -1.233   2.178  -1.276  1.00  0.00           C  
HETATM   18  C16 UNL     1      -0.971   0.953  -0.702  1.00  0.00           C  
HETATM   19  C17 UNL     1      -1.966   0.105  -0.304  1.00  0.00           C  
HETATM   20  C18 UNL     1      -3.329   0.428  -0.455  1.00  0.00           C  
HETATM   21  O2  UNL     1      -4.295  -0.369  -0.081  1.00  0.00           O  
HETATM   22  C19 UNL     1      -5.240  -1.148   0.284  1.00  0.00           C  
HETATM   23  O3  UNL     1      -5.455  -1.110   1.688  1.00  0.00           O  
HETATM   24  C20 UNL     1      -6.787  -1.446   1.957  1.00  0.00           C  
HETATM   25  C21 UNL     1      -6.941  -1.604   3.409  1.00  0.00           C  
HETATM   26  O4  UNL     1      -8.062  -1.920   3.894  1.00  0.00           O  
HETATM   27  O5  UNL     1      -5.896  -1.420   4.303  1.00  0.00           O  
HETATM   28  C22 UNL     1      -7.146  -2.764   1.294  1.00  0.00           C  
HETATM   29  O6  UNL     1      -7.884  -2.442   0.157  1.00  0.00           O  
HETATM   30  C23 UNL     1      -5.891  -3.471   0.816  1.00  0.00           C  
HETATM   31  O7  UNL     1      -5.032  -3.607   1.933  1.00  0.00           O  
HETATM   32  C24 UNL     1      -5.199  -2.602  -0.179  1.00  0.00           C  
HETATM   33  O8  UNL     1      -5.746  -2.665  -1.461  1.00  0.00           O  
HETATM   34  C25 UNL     1      -3.576   1.684  -1.043  1.00  0.00           C  
HETATM   35  N2  UNL     1      -4.884   2.023  -1.199  1.00  0.00           N  
HETATM   36  C26 UNL     1      -5.167   3.210  -1.752  1.00  0.00           C  
HETATM   37  O9  UNL     1      -6.393   3.549  -1.909  1.00  0.00           O  
HETATM   38  C27 UNL     1      -4.179   4.076  -2.158  1.00  0.00           C  
HETATM   39  C28 UNL     1      -2.848   3.755  -2.010  1.00  0.00           C  
HETATM   40  C29 UNL     1      -2.559   2.517  -1.433  1.00  0.00           C  
HETATM   41  C30 UNL     1       3.451   1.743   1.325  1.00  0.00           C  
HETATM   42  H1  UNL     1       8.890  -2.372   2.447  1.00  0.00           H  
HETATM   43  H2  UNL     1       7.050  -2.320   2.646  1.00  0.00           H  
HETATM   44  H3  UNL     1       8.132  -1.646   3.859  1.00  0.00           H  
HETATM   45  H4  UNL     1       8.093   0.347   2.832  1.00  0.00           H  
HETATM   46  H5  UNL     1       8.975  -0.325   1.443  1.00  0.00           H  
HETATM   47  H6  UNL     1       5.969   1.039   2.705  1.00  0.00           H  
HETATM   48  H7  UNL     1       5.388  -0.876  -1.737  1.00  0.00           H  
HETATM   49  H8  UNL     1       8.675  -1.192  -0.433  1.00  0.00           H  
HETATM   50  H9  UNL     1       7.578  -1.645  -1.768  1.00  0.00           H  
HETATM   51  H10 UNL     1       7.326  -3.719  -1.000  1.00  0.00           H  
HETATM   52  H11 UNL     1       6.582  -3.074   0.465  1.00  0.00           H  
HETATM   53  H12 UNL     1       8.412  -3.408   0.385  1.00  0.00           H  
HETATM   54  H13 UNL     1       3.382   1.056  -1.878  1.00  0.00           H  
HETATM   55  H14 UNL     1       2.402   0.063  -0.664  1.00  0.00           H  
HETATM   56  H15 UNL     1       3.497   2.932  -0.502  1.00  0.00           H  
HETATM   57  H16 UNL     1       1.451   3.363   0.508  1.00  0.00           H  
HETATM   58  H17 UNL     1       1.956   3.376  -1.838  1.00  0.00           H  
HETATM   59  H18 UNL     1       1.449   1.690  -1.947  1.00  0.00           H  
HETATM   60  H19 UNL     1      -0.297   4.142  -1.337  1.00  0.00           H  
HETATM   61  H20 UNL     1       0.142   2.411  -3.530  1.00  0.00           H  
HETATM   62  H21 UNL     1       0.089   0.694  -0.585  1.00  0.00           H  
HETATM   63  H22 UNL     1      -1.766  -0.842   0.140  1.00  0.00           H  
HETATM   64  H23 UNL     1      -6.262  -0.787  -0.118  1.00  0.00           H  
HETATM   65  H24 UNL     1      -7.478  -0.638   1.620  1.00  0.00           H  
HETATM   66  H25 UNL     1      -6.038  -1.010   5.224  1.00  0.00           H  
HETATM   67  H26 UNL     1      -7.762  -3.383   1.973  1.00  0.00           H  
HETATM   68  H27 UNL     1      -8.550  -3.145  -0.040  1.00  0.00           H  
HETATM   69  H28 UNL     1      -6.113  -4.477   0.463  1.00  0.00           H  
HETATM   70  H29 UNL     1      -5.575  -3.773   2.745  1.00  0.00           H  
HETATM   71  H30 UNL     1      -4.145  -2.899  -0.228  1.00  0.00           H  
HETATM   72  H31 UNL     1      -6.178  -1.803  -1.683  1.00  0.00           H  
HETATM   73  H32 UNL     1      -5.609   1.351  -0.884  1.00  0.00           H  
HETATM   74  H33 UNL     1      -4.449   5.035  -2.604  1.00  0.00           H  
HETATM   75  H34 UNL     1      -2.051   4.399  -2.308  1.00  0.00           H  
HETATM   76  H35 UNL     1       3.742   2.632   1.929  1.00  0.00           H  
HETATM   77  H36 UNL     1       2.735   1.072   1.834  1.00  0.00           H  
CONECT    1    2   42   43   44
CONECT    2    3   45   46
CONECT    3    4    4    8
CONECT    4    5   47
CONECT    5    6    6   41
CONECT    6    7   11
CONECT    7    8    8   48
CONECT    8    9
CONECT    9   10   49   50
CONECT   10   51   52   53
CONECT   11   12   54   55
CONECT   12   13   41   56
CONECT   13   14   57
CONECT   14   15   58   59
CONECT   15   16   17   60
CONECT   16   61
CONECT   17   18   18   40
CONECT   18   19   62
CONECT   19   20   20   63
CONECT   20   21   34
CONECT   21   22
CONECT   22   23   32   64
CONECT   23   24
CONECT   24   25   28   65
CONECT   25   26   26   27
CONECT   27   66
CONECT   28   29   30   67
CONECT   29   68
CONECT   30   31   32   69
CONECT   31   70
CONECT   32   33   71
CONECT   33   72
CONECT   34   35   40   40
CONECT   35   36   73
CONECT   36   37   37   38
CONECT   38   39   39   74
CONECT   39   40   75
CONECT   41   76   77
END

HMDB0061152
     RDKit          3D
Indacaterol-8-O-glucuronide
 77 81  0  0  0  0  0  0  0  0999 V2000
    8.0063   -1.7705    2.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0271   -0.4456    2.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8237   -0.1895    1.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8047    0.6325    1.7185 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6610    0.9117    1.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5010    0.3694   -0.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4920   -0.4343   -0.7423 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6715   -0.7352   -0.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6770   -1.6241   -0.6724 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5251   -3.0198   -0.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1717    0.8173   -0.8003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9557    2.0961   -0.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5259    2.4752   -0.0453 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2038    2.6701   -1.4367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1937    3.0967   -1.7224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2664    3.2305   -3.1396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2332    2.1777   -1.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9709    0.9530   -0.7016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9662    0.1053   -0.3039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3286    0.4280   -0.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2952   -0.3692   -0.0814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2401   -1.1481    0.2836 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4549   -1.1097    1.6877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7866   -1.4463    1.9572 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9411   -1.6035    3.4086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0622   -1.9197    3.8940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8960   -1.4199    4.3035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1464   -2.7637    1.2936 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8844   -2.4425    0.1569 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8906   -3.4714    0.8156 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0316   -3.6068    1.9327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1985   -2.6019   -0.1791 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7462   -2.6650   -1.4608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5764    1.6835   -1.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8844    2.0229   -1.1988 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1668    3.2098   -1.7517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3925    3.5488   -1.9087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1790    4.0762   -2.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8480    3.7551   -2.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5591    2.5171   -1.4334 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4505    1.7427    1.3246 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8903   -2.3717    2.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0503   -2.3204    2.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1322   -1.6455    3.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0933    0.3469    2.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9746   -0.3252    1.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9686    1.0392    2.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3885   -0.8760   -1.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6753   -1.1923   -0.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5782   -1.6455   -1.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3264   -3.7188   -1.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5816   -3.0741    0.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4119   -3.4077    0.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3819    1.0564   -1.8778 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4018    0.0629   -0.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4967    2.9319   -0.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4515    3.3631    0.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9561    3.3756   -1.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4485    1.6905   -1.9471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2971    4.1416   -1.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1420    2.4108   -3.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0887    0.6936   -0.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7658   -0.8423    0.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2622   -0.7868   -0.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4783   -0.6384    1.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0377   -1.0096    5.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7625   -3.3833    1.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5505   -3.1446   -0.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1126   -4.4765    0.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5755   -3.7734    2.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1447   -2.8992   -0.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1777   -1.8028   -1.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6088    1.3507   -0.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4490    5.0354   -2.6044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0513    4.3992   -2.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7425    2.6317    1.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7349    1.0717    1.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  6 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 24 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 20 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  2  0
 39 40  1  0
 12 41  1  0
  8  3  1  0
 40 17  1  0
 41  5  1  0
 32 22  1  0
 40 34  2  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  2 45  1  0
  2 46  1  0
  4 47  1  0
  7 48  1  0
  9 49  1  0
  9 50  1  0
 10 51  1  0
 10 52  1  0
 10 53  1  0
 11 54  1  0
 11 55  1  0
 12 56  1  0
 13 57  1  0
 14 58  1  0
 14 59  1  0
 15 60  1  0
 16 61  1  0
 18 62  1  0
 19 63  1  0
 22 64  1  6
 24 65  1  6
 27 66  1  0
 28 67  1  1
 29 68  1  0
 30 69  1  6
 31 70  1  0
 32 71  1  6
 33 72  1  0
 35 73  1  0
 38 74  1  0
 39 75  1  0
 41 76  1  0
 41 77  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₀H₃₆N₂O₉

Average Molecular Weight

568.6148

Monoisotopic Molecular Weight

568.24208076

IUPAC Name

(2S,3S,4S,5R,6S)-6-[(5-{2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl}-2-oxo-1,2-dihydroquinolin-8-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

(2S,3S,4S,5R,6S)-6-[(5-{2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl}-2-oxo-1H-quinolin-8-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CCC1=C(CC)C=C2CC(CC2=C1)NCC(O)C1=CC=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C2=C1C=CC(=O)N2

InChI Identifier

InChI=1S/C30H36N2O9/c1-3-14-9-16-11-18(12-17(16)10-15(14)4-2)31-13-21(33)19-5-7-22(24-20(19)6-8-23(34)32-24)40-30-27(37)25(35)26(36)28(41-30)29(38)39/h5-10,18,21,25-28,30-31,33,35-37H,3-4,11-13H2,1-2H3,(H,32,34)(H,38,39)/t21?,25-,26-,27+,28-,30+/m0/s1

InChI Key

QTEUXTDFPHJNHA-PQBKFTBYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Hexose monosaccharide
Dihydroquinolone
O-glycosyl compound
Dihydroquinoline
Quinoline
Indane
Beta-hydroxy acid
Aralkylamine
Pyridinone
Hydroxy acid
Monosaccharide
Oxane
Pyran
Pyridine
Benzenoid
Heteroaromatic compound
Secondary alcohol
Amino acid or derivatives
1,2-aminoalcohol
Lactam
Amino acid
Secondary amine
Polyol
Oxacycle
Carboxylic acid derivative
Carboxylic acid
Secondary aliphatic amine
Azacycle
Organoheterocyclic compound
Acetal
Monocarboxylic acid or derivatives
Amine
Organic nitrogen compound
Organopnictogen compound
Aromatic alcohol
Organonitrogen compound
Hydrocarbon derivative
Carbonyl group
Alcohol
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0061152)

Organ

Liver (HMDB: HMDB0061152)
Kidney (HMDB: HMDB0061152)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0061152)

Cellular substructure

Cytoplasm (HMDB: HMDB0061152)

Source

Endogenous

Endogenous (HMDB: HMDB0061152)

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	0.22 g/L	ALOGPS
logP	1.45	ALOGPS
logP	-0.17	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	2.75	ChemAxon
pKa (Strongest Basic)	9.57	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	177.81 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	150.11 m³·mol⁻¹	ChemAxon
Polarizability	60.43 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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
DarkChem	[M+H]+	232.049	31661259
DarkChem	[M-H]-	231.265	31661259
DeepCCS	[M+H]+	224.41	30932474
DeepCCS	[M-H]-	222.585	30932474
DeepCCS	[M-2H]-	255.981	30932474
DeepCCS	[M+Na]+	230.016	30932474
AllCCS	[M+H]+	232.8	32859911
AllCCS	[M+H-H2O]+	231.7	32859911
AllCCS	[M+NH4]+	233.8	32859911
AllCCS	[M+Na]+	234.1	32859911
AllCCS	[M-H]-	214.5	32859911
AllCCS	[M+Na-2H]-	216.6	32859911
AllCCS	[M+HCOO]-	218.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Indacaterol-8-O-glucuronide	CCC1=C(CC)C=C2CC(CC2=C1)NCC(O)C1=CC=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C2=C1C=CC(=O)N2	5058.4	Standard polar	33892256
Indacaterol-8-O-glucuronide	CCC1=C(CC)C=C2CC(CC2=C1)NCC(O)C1=CC=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C2=C1C=CC(=O)N2	4620.2	Standard non polar	33892256
Indacaterol-8-O-glucuronide	CCC1=C(CC)C=C2CC(CC2=C1)NCC(O)C1=CC=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C2=C1C=CC(=O)N2	5209.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Indacaterol-8-O-glucuronide,1TMS,isomer #1	CCC1=CC2=C(C=C1CC)CC(NCC(O[Si](C)(C)C)C1=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)C3=C1C=CC(=O)[NH]3)C2	4728.6	Semi standard non polar	33892256
Indacaterol-8-O-glucuronide,1TMS,isomer #2	CCC1=CC2=C(C=C1CC)CC(NCC(O)C1=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C3=C1C=CC(=O)[NH]3)C2	4802.3	Semi standard non polar	33892256
Indacaterol-8-O-glucuronide,1TMS,isomer #3	CCC1=CC2=C(C=C1CC)CC(NCC(O)C1=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)C3=C1C=CC(=O)[NH]3)C2	4787.3	Semi standard non polar	33892256
Indacaterol-8-O-glucuronide,1TMS,isomer #4	CCC1=CC2=C(C=C1CC)CC(NCC(O)C1=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)C3=C1C=CC(=O)[NH]3)C2	4800.2	Semi standard non polar	33892256
Indacaterol-8-O-glucuronide,1TMS,isomer #5	CCC1=CC2=C(C=C1CC)CC(NCC(O)C1=CC=C(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)C3=C1C=CC(=O)[NH]3)C2	4718.4	Semi standard non polar	33892256
Indacaterol-8-O-glucuronide,1TMS,isomer #6	CCC1=CC2=C(C=C1CC)CC(N(CC(O)C1=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)C3=C1C=CC(=O)[NH]3)[Si](C)(C)C)C2	4761.7	Semi standard non polar	33892256
Indacaterol-8-O-glucuronide,1TMS,isomer #7	CCC1=CC2=C(C=C1CC)CC(NCC(O)C1=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)C3=C1C=CC(=O)N3[Si](C)(C)C)C2	4880.9	Semi standard non polar	33892256
Indacaterol-8-O-glucuronide,2TMS,isomer #1	CCC1=CC2=C(C=C1CC)CC(NCC(O[Si](C)(C)C)C1=CC=C(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)C3=C1C=CC(=O)[NH]3)C2	4584.7	Semi standard non polar	33892256
Indacaterol-8-O-glucuronide,2TMS,isomer #10	CCC1=CC2=C(C=C1CC)CC(N(CC(O)C1=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C3=C1C=CC(=O)[NH]3)[Si](C)(C)C)C2	4702.5	Semi standard non polar	33892256
Indacaterol-8-O-glucuronide,2TMS,isomer #11	CCC1=CC2=C(C=C1CC)CC(NCC(O)C1=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C3=C1C=CC(=O)N3[Si](C)(C)C)C2	4821.9	Semi standard non polar	33892256
Indacaterol-8-O-glucuronide,2TMS,isomer #12	CCC1=CC2=C(C=C1CC)CC(NCC(O)C1=CC=C(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)C3=C1C=CC(=O)[NH]3)C2	4659.1	Semi standard non polar	33892256
Indacaterol-8-O-glucuronide,2TMS,isomer #13	CCC1=CC2=C(C=C1CC)CC(NCC(O)C1=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C3=C1C=CC(=O)[NH]3)C2	4740.6	Semi standard non polar	33892256
Indacaterol-8-O-glucuronide,2TMS,isomer #14	CCC1=CC2=C(C=C1CC)CC(N(CC(O)C1=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)C3=C1C=CC(=O)[NH]3)[Si](C)(C)C)C2	4679.3	Semi standard non polar	33892256
Indacaterol-8-O-glucuronide,2TMS,isomer #15	CCC1=CC2=C(C=C1CC)CC(NCC(O)C1=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)C3=C1C=CC(=O)N3[Si](C)(C)C)C2	4799.2	Semi standard non polar	33892256
Indacaterol-8-O-glucuronide,2TMS,isomer #16	CCC1=CC2=C(C=C1CC)CC(NCC(O)C1=CC=C(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)C3=C1C=CC(=O)[NH]3)C2	4676.3	Semi standard non polar	33892256
Indacaterol-8-O-glucuronide,2TMS,isomer #17	CCC1=CC2=C(C=C1CC)CC(N(CC(O)C1=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)C3=C1C=CC(=O)[NH]3)[Si](C)(C)C)C2	4692.3	Semi standard non polar	33892256
Indacaterol-8-O-glucuronide,2TMS,isomer #18	CCC1=CC2=C(C=C1CC)CC(NCC(O)C1=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)C3=C1C=CC(=O)N3[Si](C)(C)C)C2	4813.3	Semi standard non polar	33892256
Indacaterol-8-O-glucuronide,2TMS,isomer #19	CCC1=CC2=C(C=C1CC)CC(N(CC(O)C1=CC=C(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)C3=C1C=CC(=O)[NH]3)[Si](C)(C)C)C2	4639.7	Semi standard non polar	33892256
Indacaterol-8-O-glucuronide,2TMS,isomer #2	CCC1=CC2=C(C=C1CC)CC(NCC(O[Si](C)(C)C)C1=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C3=C1C=CC(=O)[NH]3)C2	4667.1	Semi standard non polar	33892256
Indacaterol-8-O-glucuronide,2TMS,isomer #20	CCC1=CC2=C(C=C1CC)CC(NCC(O)C1=CC=C(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)C3=C1C=CC(=O)N3[Si](C)(C)C)C2	4752.8	Semi standard non polar	33892256
Indacaterol-8-O-glucuronide,2TMS,isomer #21	CCC1=CC2=C(C=C1CC)CC(N(CC(O)C1=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)C3=C1C=CC(=O)N3[Si](C)(C)C)[Si](C)(C)C)C2	4756.5	Semi standard non polar	33892256
Indacaterol-8-O-glucuronide,2TMS,isomer #3	CCC1=CC2=C(C=C1CC)CC(NCC(O[Si](C)(C)C)C1=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)C3=C1C=CC(=O)[NH]3)C2	4652.9	Semi standard non polar	33892256
Indacaterol-8-O-glucuronide,2TMS,isomer #4	CCC1=CC2=C(C=C1CC)CC(NCC(O[Si](C)(C)C)C1=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)C3=C1C=CC(=O)[NH]3)C2	4660.8	Semi standard non polar	33892256
Indacaterol-8-O-glucuronide,2TMS,isomer #5	CCC1=CC2=C(C=C1CC)CC(N(CC(O[Si](C)(C)C)C1=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)C3=C1C=CC(=O)[NH]3)[Si](C)(C)C)C2	4670.6	Semi standard non polar	33892256
Indacaterol-8-O-glucuronide,2TMS,isomer #6	CCC1=CC2=C(C=C1CC)CC(NCC(O[Si](C)(C)C)C1=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)C3=C1C=CC(=O)N3[Si](C)(C)C)C2	4732.5	Semi standard non polar	33892256
Indacaterol-8-O-glucuronide,2TMS,isomer #7	CCC1=CC2=C(C=C1CC)CC(NCC(O)C1=CC=C(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C3=C1C=CC(=O)[NH]3)C2	4697.4	Semi standard non polar	33892256
Indacaterol-8-O-glucuronide,2TMS,isomer #8	CCC1=CC2=C(C=C1CC)CC(NCC(O)C1=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O)C3=C1C=CC(=O)[NH]3)C2	4740.6	Semi standard non polar	33892256
Indacaterol-8-O-glucuronide,2TMS,isomer #9	CCC1=CC2=C(C=C1CC)CC(NCC(O)C1=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)C3=C1C=CC(=O)[NH]3)C2	4742.1	Semi standard non polar	33892256
Indacaterol-8-O-glucuronide,3TMS,isomer #1	CCC1=CC2=C(C=C1CC)CC(NCC(O[Si](C)(C)C)C1=CC=C(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C3=C1C=CC(=O)[NH]3)C2	4560.5	Semi standard non polar	33892256
Indacaterol-8-O-glucuronide,3TMS,isomer #10	CCC1=CC2=C(C=C1CC)CC(NCC(O[Si](C)(C)C)C1=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C3=C1C=CC(=O)[NH]3)C2	4585.7	Semi standard non polar	33892256
Indacaterol-8-O-glucuronide,3TMS,isomer #11	CCC1=CC2=C(C=C1CC)CC(N(CC(O[Si](C)(C)C)C1=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)C3=C1C=CC(=O)[NH]3)[Si](C)(C)C)C2	4617.4	Semi standard non polar	33892256
Indacaterol-8-O-glucuronide,3TMS,isomer #12	CCC1=CC2=C(C=C1CC)CC(NCC(O[Si](C)(C)C)C1=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)C3=C1C=CC(=O)N3[Si](C)(C)C)C2	4657.1	Semi standard non polar	33892256
Indacaterol-8-O-glucuronide,3TMS,isomer #13	CCC1=CC2=C(C=C1CC)CC(N(CC(O[Si](C)(C)C)C1=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)C3=C1C=CC(=O)[NH]3)[Si](C)(C)C)C2	4632.4	Semi standard non polar	33892256
Indacaterol-8-O-glucuronide,3TMS,isomer #14	CCC1=CC2=C(C=C1CC)CC(NCC(O[Si](C)(C)C)C1=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)C3=C1C=CC(=O)N3[Si](C)(C)C)C2	4670.0	Semi standard non polar	33892256
Indacaterol-8-O-glucuronide,3TMS,isomer #15	CCC1=CC2=C(C=C1CC)CC(N(CC(O[Si](C)(C)C)C1=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)C3=C1C=CC(=O)N3[Si](C)(C)C)[Si](C)(C)C)C2	4701.2	Semi standard non polar	33892256
Indacaterol-8-O-glucuronide,3TMS,isomer #16	CCC1=CC2=C(C=C1CC)CC(NCC(O)C1=CC=C(O[C@@H]3O[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]3O)C3=C1C=CC(=O)[NH]3)C2	4653.9	Semi standard non polar	33892256
Indacaterol-8-O-glucuronide,3TMS,isomer #17	CCC1=CC2=C(C=C1CC)CC(NCC(O)C1=CC=C(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)C3=C1C=CC(=O)[NH]3)C2	4655.2	Semi standard non polar	33892256
Indacaterol-8-O-glucuronide,3TMS,isomer #18	CCC1=CC2=C(C=C1CC)CC(N(CC(O)C1=CC=C(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C3=C1C=CC(=O)[NH]3)[Si](C)(C)C)C2	4651.8	Semi standard non polar	33892256
Indacaterol-8-O-glucuronide,3TMS,isomer #19	CCC1=CC2=C(C=C1CC)CC(NCC(O)C1=CC=C(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C3=C1C=CC(=O)N3[Si](C)(C)C)C2	4735.0	Semi standard non polar	33892256
Indacaterol-8-O-glucuronide,3TMS,isomer #2	CCC1=CC2=C(C=C1CC)CC(NCC(O[Si](C)(C)C)C1=CC=C(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)C3=C1C=CC(=O)[NH]3)C2	4517.5	Semi standard non polar	33892256
Indacaterol-8-O-glucuronide,3TMS,isomer #20	CCC1=CC2=C(C=C1CC)CC(NCC(O)C1=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C3=C1C=CC(=O)[NH]3)C2	4708.1	Semi standard non polar	33892256
Indacaterol-8-O-glucuronide,3TMS,isomer #21	CCC1=CC2=C(C=C1CC)CC(N(CC(O)C1=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O)C3=C1C=CC(=O)[NH]3)[Si](C)(C)C)C2	4669.3	Semi standard non polar	33892256
Indacaterol-8-O-glucuronide,3TMS,isomer #22	CCC1=CC2=C(C=C1CC)CC(NCC(O)C1=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O)C3=C1C=CC(=O)N3[Si](C)(C)C)C2	4757.2	Semi standard non polar	33892256
Indacaterol-8-O-glucuronide,3TMS,isomer #23	CCC1=CC2=C(C=C1CC)CC(N(CC(O)C1=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)C3=C1C=CC(=O)[NH]3)[Si](C)(C)C)C2	4665.7	Semi standard non polar	33892256
Indacaterol-8-O-glucuronide,3TMS,isomer #24	CCC1=CC2=C(C=C1CC)CC(NCC(O)C1=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)C3=C1C=CC(=O)N3[Si](C)(C)C)C2	4756.2	Semi standard non polar	33892256
Indacaterol-8-O-glucuronide,3TMS,isomer #25	CCC1=CC2=C(C=C1CC)CC(N(CC(O)C1=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C3=C1C=CC(=O)N3[Si](C)(C)C)[Si](C)(C)C)C2	4722.7	Semi standard non polar	33892256
Indacaterol-8-O-glucuronide,3TMS,isomer #26	CCC1=CC2=C(C=C1CC)CC(NCC(O)C1=CC=C(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C3=C1C=CC(=O)[NH]3)C2	4639.4	Semi standard non polar	33892256
Indacaterol-8-O-glucuronide,3TMS,isomer #27	CCC1=CC2=C(C=C1CC)CC(N(CC(O)C1=CC=C(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)C3=C1C=CC(=O)[NH]3)[Si](C)(C)C)C2	4603.9	Semi standard non polar	33892256
Indacaterol-8-O-glucuronide,3TMS,isomer #28	CCC1=CC2=C(C=C1CC)CC(NCC(O)C1=CC=C(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)C3=C1C=CC(=O)N3[Si](C)(C)C)C2	4692.1	Semi standard non polar	33892256
Indacaterol-8-O-glucuronide,3TMS,isomer #29	CCC1=CC2=C(C=C1CC)CC(N(CC(O)C1=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C3=C1C=CC(=O)[NH]3)[Si](C)(C)C)C2	4656.3	Semi standard non polar	33892256
Indacaterol-8-O-glucuronide,3TMS,isomer #3	CCC1=CC2=C(C=C1CC)CC(NCC(O[Si](C)(C)C)C1=CC=C(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)C3=C1C=CC(=O)[NH]3)C2	4541.0	Semi standard non polar	33892256
Indacaterol-8-O-glucuronide,3TMS,isomer #30	CCC1=CC2=C(C=C1CC)CC(NCC(O)C1=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C3=C1C=CC(=O)N3[Si](C)(C)C)C2	4752.8	Semi standard non polar	33892256
Indacaterol-8-O-glucuronide,3TMS,isomer #31	CCC1=CC2=C(C=C1CC)CC(N(CC(O)C1=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)C3=C1C=CC(=O)N3[Si](C)(C)C)[Si](C)(C)C)C2	4701.5	Semi standard non polar	33892256
Indacaterol-8-O-glucuronide,3TMS,isomer #32	CCC1=CC2=C(C=C1CC)CC(N(CC(O)C1=CC=C(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)C3=C1C=CC(=O)[NH]3)[Si](C)(C)C)C2	4629.6	Semi standard non polar	33892256
Indacaterol-8-O-glucuronide,3TMS,isomer #33	CCC1=CC2=C(C=C1CC)CC(NCC(O)C1=CC=C(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)C3=C1C=CC(=O)N3[Si](C)(C)C)C2	4713.8	Semi standard non polar	33892256
Indacaterol-8-O-glucuronide,3TMS,isomer #34	CCC1=CC2=C(C=C1CC)CC(N(CC(O)C1=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)C3=C1C=CC(=O)N3[Si](C)(C)C)[Si](C)(C)C)C2	4713.1	Semi standard non polar	33892256
Indacaterol-8-O-glucuronide,3TMS,isomer #35	CCC1=CC2=C(C=C1CC)CC(N(CC(O)C1=CC=C(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)C3=C1C=CC(=O)N3[Si](C)(C)C)[Si](C)(C)C)C2	4665.7	Semi standard non polar	33892256
Indacaterol-8-O-glucuronide,3TMS,isomer #4	CCC1=CC2=C(C=C1CC)CC(N(CC(O[Si](C)(C)C)C1=CC=C(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)C3=C1C=CC(=O)[NH]3)[Si](C)(C)C)C2	4582.2	Semi standard non polar	33892256
Indacaterol-8-O-glucuronide,3TMS,isomer #5	CCC1=CC2=C(C=C1CC)CC(NCC(O[Si](C)(C)C)C1=CC=C(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)C3=C1C=CC(=O)N3[Si](C)(C)C)C2	4608.4	Semi standard non polar	33892256
Indacaterol-8-O-glucuronide,3TMS,isomer #6	CCC1=CC2=C(C=C1CC)CC(NCC(O[Si](C)(C)C)C1=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O)C3=C1C=CC(=O)[NH]3)C2	4587.2	Semi standard non polar	33892256
Indacaterol-8-O-glucuronide,3TMS,isomer #7	CCC1=CC2=C(C=C1CC)CC(NCC(O[Si](C)(C)C)C1=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)C3=C1C=CC(=O)[NH]3)C2	4593.9	Semi standard non polar	33892256
Indacaterol-8-O-glucuronide,3TMS,isomer #8	CCC1=CC2=C(C=C1CC)CC(N(CC(O[Si](C)(C)C)C1=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C3=C1C=CC(=O)[NH]3)[Si](C)(C)C)C2	4639.6	Semi standard non polar	33892256
Indacaterol-8-O-glucuronide,3TMS,isomer #9	CCC1=CC2=C(C=C1CC)CC(NCC(O[Si](C)(C)C)C1=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C3=C1C=CC(=O)N3[Si](C)(C)C)C2	4676.8	Semi standard non polar	33892256
Indacaterol-8-O-glucuronide,4TMS,isomer #1	CCC1=CC2=C(C=C1CC)CC(NCC(O[Si](C)(C)C)C1=CC=C(O[C@@H]3O[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]3O)C3=C1C=CC(=O)[NH]3)C2	4504.5	Semi standard non polar	33892256
Indacaterol-8-O-glucuronide,4TMS,isomer #10	CCC1=CC2=C(C=C1CC)CC(N(CC(O[Si](C)(C)C)C1=CC=C(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)C3=C1C=CC(=O)N3[Si](C)(C)C)[Si](C)(C)C)C2	4632.1	Semi standard non polar	33892256
Indacaterol-8-O-glucuronide,4TMS,isomer #11	CCC1=CC2=C(C=C1CC)CC(NCC(O[Si](C)(C)C)C1=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C3=C1C=CC(=O)[NH]3)C2	4553.2	Semi standard non polar	33892256
Indacaterol-8-O-glucuronide,4TMS,isomer #12	CCC1=CC2=C(C=C1CC)CC(N(CC(O[Si](C)(C)C)C1=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O)C3=C1C=CC(=O)[NH]3)[Si](C)(C)C)C2	4594.1	Semi standard non polar	33892256
Indacaterol-8-O-glucuronide,4TMS,isomer #13	CCC1=CC2=C(C=C1CC)CC(NCC(O[Si](C)(C)C)C1=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O)C3=C1C=CC(=O)N3[Si](C)(C)C)C2	4604.7	Semi standard non polar	33892256
Indacaterol-8-O-glucuronide,4TMS,isomer #14	CCC1=CC2=C(C=C1CC)CC(N(CC(O[Si](C)(C)C)C1=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)C3=C1C=CC(=O)[NH]3)[Si](C)(C)C)C2	4596.2	Semi standard non polar	33892256
Indacaterol-8-O-glucuronide,4TMS,isomer #15	CCC1=CC2=C(C=C1CC)CC(NCC(O[Si](C)(C)C)C1=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)C3=C1C=CC(=O)N3[Si](C)(C)C)C2	4609.3	Semi standard non polar	33892256
Indacaterol-8-O-glucuronide,4TMS,isomer #16	CCC1=CC2=C(C=C1CC)CC(N(CC(O[Si](C)(C)C)C1=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C3=C1C=CC(=O)N3[Si](C)(C)C)[Si](C)(C)C)C2	4671.9	Semi standard non polar	33892256
Indacaterol-8-O-glucuronide,4TMS,isomer #17	CCC1=CC2=C(C=C1CC)CC(N(CC(O[Si](C)(C)C)C1=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C3=C1C=CC(=O)[NH]3)[Si](C)(C)C)C2	4584.6	Semi standard non polar	33892256
Indacaterol-8-O-glucuronide,4TMS,isomer #18	CCC1=CC2=C(C=C1CC)CC(NCC(O[Si](C)(C)C)C1=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C3=C1C=CC(=O)N3[Si](C)(C)C)C2	4600.0	Semi standard non polar	33892256
Indacaterol-8-O-glucuronide,4TMS,isomer #19	CCC1=CC2=C(C=C1CC)CC(N(CC(O[Si](C)(C)C)C1=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)C3=C1C=CC(=O)N3[Si](C)(C)C)[Si](C)(C)C)C2	4645.9	Semi standard non polar	33892256
Indacaterol-8-O-glucuronide,4TMS,isomer #2	CCC1=CC2=C(C=C1CC)CC(NCC(O[Si](C)(C)C)C1=CC=C(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)C3=C1C=CC(=O)[NH]3)C2	4509.5	Semi standard non polar	33892256
Indacaterol-8-O-glucuronide,4TMS,isomer #20	CCC1=CC2=C(C=C1CC)CC(N(CC(O[Si](C)(C)C)C1=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)C3=C1C=CC(=O)N3[Si](C)(C)C)[Si](C)(C)C)C2	4662.2	Semi standard non polar	33892256
Indacaterol-8-O-glucuronide,4TMS,isomer #21	CCC1=CC2=C(C=C1CC)CC(NCC(O)C1=CC=C(O[C@@H]3O[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]3O[Si](C)(C)C)C3=C1C=CC(=O)[NH]3)C2	4633.1	Semi standard non polar	33892256
Indacaterol-8-O-glucuronide,4TMS,isomer #22	CCC1=CC2=C(C=C1CC)CC(N(CC(O)C1=CC=C(O[C@@H]3O[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]3O)C3=C1C=CC(=O)[NH]3)[Si](C)(C)C)C2	4619.3	Semi standard non polar	33892256
Indacaterol-8-O-glucuronide,4TMS,isomer #23	CCC1=CC2=C(C=C1CC)CC(NCC(O)C1=CC=C(O[C@@H]3O[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]3O)C3=C1C=CC(=O)N3[Si](C)(C)C)C2	4684.7	Semi standard non polar	33892256
Indacaterol-8-O-glucuronide,4TMS,isomer #24	CCC1=CC2=C(C=C1CC)CC(N(CC(O)C1=CC=C(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)C3=C1C=CC(=O)[NH]3)[Si](C)(C)C)C2	4619.4	Semi standard non polar	33892256
Indacaterol-8-O-glucuronide,4TMS,isomer #25	CCC1=CC2=C(C=C1CC)CC(NCC(O)C1=CC=C(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)C3=C1C=CC(=O)N3[Si](C)(C)C)C2	4691.0	Semi standard non polar	33892256
Indacaterol-8-O-glucuronide,4TMS,isomer #26	CCC1=CC2=C(C=C1CC)CC(N(CC(O)C1=CC=C(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C3=C1C=CC(=O)N3[Si](C)(C)C)[Si](C)(C)C)C2	4671.5	Semi standard non polar	33892256
Indacaterol-8-O-glucuronide,4TMS,isomer #27	CCC1=CC2=C(C=C1CC)CC(N(CC(O)C1=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C3=C1C=CC(=O)[NH]3)[Si](C)(C)C)C2	4632.0	Semi standard non polar	33892256
Indacaterol-8-O-glucuronide,4TMS,isomer #28	CCC1=CC2=C(C=C1CC)CC(NCC(O)C1=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C3=C1C=CC(=O)N3[Si](C)(C)C)C2	4698.2	Semi standard non polar	33892256
Indacaterol-8-O-glucuronide,4TMS,isomer #29	CCC1=CC2=C(C=C1CC)CC(N(CC(O)C1=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O)C3=C1C=CC(=O)N3[Si](C)(C)C)[Si](C)(C)C)C2	4666.4	Semi standard non polar	33892256
Indacaterol-8-O-glucuronide,4TMS,isomer #3	CCC1=CC2=C(C=C1CC)CC(N(CC(O[Si](C)(C)C)C1=CC=C(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C3=C1C=CC(=O)[NH]3)[Si](C)(C)C)C2	4586.9	Semi standard non polar	33892256
Indacaterol-8-O-glucuronide,4TMS,isomer #30	CCC1=CC2=C(C=C1CC)CC(N(CC(O)C1=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)C3=C1C=CC(=O)N3[Si](C)(C)C)[Si](C)(C)C)C2	4663.8	Semi standard non polar	33892256
Indacaterol-8-O-glucuronide,4TMS,isomer #31	CCC1=CC2=C(C=C1CC)CC(N(CC(O)C1=CC=C(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C3=C1C=CC(=O)[NH]3)[Si](C)(C)C)C2	4601.6	Semi standard non polar	33892256
Indacaterol-8-O-glucuronide,4TMS,isomer #32	CCC1=CC2=C(C=C1CC)CC(NCC(O)C1=CC=C(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C3=C1C=CC(=O)N3[Si](C)(C)C)C2	4666.7	Semi standard non polar	33892256
Indacaterol-8-O-glucuronide,4TMS,isomer #33	CCC1=CC2=C(C=C1CC)CC(N(CC(O)C1=CC=C(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)C3=C1C=CC(=O)N3[Si](C)(C)C)[Si](C)(C)C)C2	4626.7	Semi standard non polar	33892256
Indacaterol-8-O-glucuronide,4TMS,isomer #34	CCC1=CC2=C(C=C1CC)CC(N(CC(O)C1=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C3=C1C=CC(=O)N3[Si](C)(C)C)[Si](C)(C)C)C2	4649.5	Semi standard non polar	33892256
Indacaterol-8-O-glucuronide,4TMS,isomer #35	CCC1=CC2=C(C=C1CC)CC(N(CC(O)C1=CC=C(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)C3=C1C=CC(=O)N3[Si](C)(C)C)[Si](C)(C)C)C2	4650.6	Semi standard non polar	33892256
Indacaterol-8-O-glucuronide,4TMS,isomer #4	CCC1=CC2=C(C=C1CC)CC(NCC(O[Si](C)(C)C)C1=CC=C(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C3=C1C=CC(=O)N3[Si](C)(C)C)C2	4600.5	Semi standard non polar	33892256
Indacaterol-8-O-glucuronide,4TMS,isomer #5	CCC1=CC2=C(C=C1CC)CC(NCC(O[Si](C)(C)C)C1=CC=C(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C3=C1C=CC(=O)[NH]3)C2	4490.1	Semi standard non polar	33892256
Indacaterol-8-O-glucuronide,4TMS,isomer #6	CCC1=CC2=C(C=C1CC)CC(N(CC(O[Si](C)(C)C)C1=CC=C(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)C3=C1C=CC(=O)[NH]3)[Si](C)(C)C)C2	4536.3	Semi standard non polar	33892256
Indacaterol-8-O-glucuronide,4TMS,isomer #7	CCC1=CC2=C(C=C1CC)CC(NCC(O[Si](C)(C)C)C1=CC=C(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)C3=C1C=CC(=O)N3[Si](C)(C)C)C2	4558.6	Semi standard non polar	33892256
Indacaterol-8-O-glucuronide,4TMS,isomer #8	CCC1=CC2=C(C=C1CC)CC(N(CC(O[Si](C)(C)C)C1=CC=C(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)C3=C1C=CC(=O)[NH]3)[Si](C)(C)C)C2	4576.3	Semi standard non polar	33892256
Indacaterol-8-O-glucuronide,4TMS,isomer #9	CCC1=CC2=C(C=C1CC)CC(NCC(O[Si](C)(C)C)C1=CC=C(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)C3=C1C=CC(=O)N3[Si](C)(C)C)C2	4584.6	Semi standard non polar	33892256
Indacaterol-8-O-glucuronide,1TBDMS,isomer #1	CCC1=CC2=C(C=C1CC)CC(NCC(O[Si](C)(C)C(C)(C)C)C1=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)C3=C1C=CC(=O)[NH]3)C2	4953.6	Semi standard non polar	33892256
Indacaterol-8-O-glucuronide,1TBDMS,isomer #2	CCC1=CC2=C(C=C1CC)CC(NCC(O)C1=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O)C3=C1C=CC(=O)[NH]3)C2	5026.0	Semi standard non polar	33892256
Indacaterol-8-O-glucuronide,1TBDMS,isomer #3	CCC1=CC2=C(C=C1CC)CC(NCC(O)C1=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)C3=C1C=CC(=O)[NH]3)C2	5031.2	Semi standard non polar	33892256
Indacaterol-8-O-glucuronide,1TBDMS,isomer #4	CCC1=CC2=C(C=C1CC)CC(NCC(O)C1=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)C3=C1C=CC(=O)[NH]3)C2	5040.3	Semi standard non polar	33892256
Indacaterol-8-O-glucuronide,1TBDMS,isomer #5	CCC1=CC2=C(C=C1CC)CC(NCC(O)C1=CC=C(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)C3=C1C=CC(=O)[NH]3)C2	4991.7	Semi standard non polar	33892256
Indacaterol-8-O-glucuronide,1TBDMS,isomer #6	CCC1=CC2=C(C=C1CC)CC(N(CC(O)C1=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)C3=C1C=CC(=O)[NH]3)[Si](C)(C)C(C)(C)C)C2	5009.4	Semi standard non polar	33892256
Indacaterol-8-O-glucuronide,1TBDMS,isomer #7	CCC1=CC2=C(C=C1CC)CC(NCC(O)C1=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)C3=C1C=CC(=O)N3[Si](C)(C)C(C)(C)C)C2	5103.1	Semi standard non polar	33892256
Indacaterol-8-O-glucuronide,2TBDMS,isomer #1	CCC1=CC2=C(C=C1CC)CC(NCC(O[Si](C)(C)C(C)(C)C)C1=CC=C(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)C3=C1C=CC(=O)[NH]3)C2	5000.5	Semi standard non polar	33892256
Indacaterol-8-O-glucuronide,2TBDMS,isomer #10	CCC1=CC2=C(C=C1CC)CC(N(CC(O)C1=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O)C3=C1C=CC(=O)[NH]3)[Si](C)(C)C(C)(C)C)C2	5147.8	Semi standard non polar	33892256
Indacaterol-8-O-glucuronide,2TBDMS,isomer #11	CCC1=CC2=C(C=C1CC)CC(NCC(O)C1=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O)C3=C1C=CC(=O)N3[Si](C)(C)C(C)(C)C)C2	5227.3	Semi standard non polar	33892256
Indacaterol-8-O-glucuronide,2TBDMS,isomer #12	CCC1=CC2=C(C=C1CC)CC(NCC(O)C1=CC=C(O[C@@H]3O[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]3O)C3=C1C=CC(=O)[NH]3)C2	5097.2	Semi standard non polar	33892256
Indacaterol-8-O-glucuronide,2TBDMS,isomer #13	CCC1=CC2=C(C=C1CC)CC(NCC(O)C1=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[Si](C)(C)C(C)(C)C)C3=C1C=CC(=O)[NH]3)C2	5142.2	Semi standard non polar	33892256
Indacaterol-8-O-glucuronide,2TBDMS,isomer #14	CCC1=CC2=C(C=C1CC)CC(N(CC(O)C1=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)C3=C1C=CC(=O)[NH]3)[Si](C)(C)C(C)(C)C)C2	5129.6	Semi standard non polar	33892256
Indacaterol-8-O-glucuronide,2TBDMS,isomer #15	CCC1=CC2=C(C=C1CC)CC(NCC(O)C1=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)C3=C1C=CC(=O)N3[Si](C)(C)C(C)(C)C)C2	5219.9	Semi standard non polar	33892256
Indacaterol-8-O-glucuronide,2TBDMS,isomer #16	CCC1=CC2=C(C=C1CC)CC(NCC(O)C1=CC=C(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)C3=C1C=CC(=O)[NH]3)C2	5137.0	Semi standard non polar	33892256
Indacaterol-8-O-glucuronide,2TBDMS,isomer #17	CCC1=CC2=C(C=C1CC)CC(N(CC(O)C1=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)C3=C1C=CC(=O)[NH]3)[Si](C)(C)C(C)(C)C)C2	5153.7	Semi standard non polar	33892256
Indacaterol-8-O-glucuronide,2TBDMS,isomer #18	CCC1=CC2=C(C=C1CC)CC(NCC(O)C1=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)C3=C1C=CC(=O)N3[Si](C)(C)C(C)(C)C)C2	5241.7	Semi standard non polar	33892256
Indacaterol-8-O-glucuronide,2TBDMS,isomer #19	CCC1=CC2=C(C=C1CC)CC(N(CC(O)C1=CC=C(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)C3=C1C=CC(=O)[NH]3)[Si](C)(C)C(C)(C)C)C2	5105.5	Semi standard non polar	33892256
Indacaterol-8-O-glucuronide,2TBDMS,isomer #2	CCC1=CC2=C(C=C1CC)CC(NCC(O[Si](C)(C)C(C)(C)C)C1=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O)C3=C1C=CC(=O)[NH]3)C2	5048.5	Semi standard non polar	33892256
Indacaterol-8-O-glucuronide,2TBDMS,isomer #20	CCC1=CC2=C(C=C1CC)CC(NCC(O)C1=CC=C(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)C3=C1C=CC(=O)N3[Si](C)(C)C(C)(C)C)C2	5196.1	Semi standard non polar	33892256
Indacaterol-8-O-glucuronide,2TBDMS,isomer #21	CCC1=CC2=C(C=C1CC)CC(N(CC(O)C1=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)C3=C1C=CC(=O)N3[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2	5199.7	Semi standard non polar	33892256
Indacaterol-8-O-glucuronide,2TBDMS,isomer #3	CCC1=CC2=C(C=C1CC)CC(NCC(O[Si](C)(C)C(C)(C)C)C1=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)C3=C1C=CC(=O)[NH]3)C2	5040.1	Semi standard non polar	33892256
Indacaterol-8-O-glucuronide,2TBDMS,isomer #4	CCC1=CC2=C(C=C1CC)CC(NCC(O[Si](C)(C)C(C)(C)C)C1=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)C3=C1C=CC(=O)[NH]3)C2	5058.5	Semi standard non polar	33892256
Indacaterol-8-O-glucuronide,2TBDMS,isomer #5	CCC1=CC2=C(C=C1CC)CC(N(CC(O[Si](C)(C)C(C)(C)C)C1=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)C3=C1C=CC(=O)[NH]3)[Si](C)(C)C(C)(C)C)C2	5102.4	Semi standard non polar	33892256
Indacaterol-8-O-glucuronide,2TBDMS,isomer #6	CCC1=CC2=C(C=C1CC)CC(NCC(O[Si](C)(C)C(C)(C)C)C1=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)C3=C1C=CC(=O)N3[Si](C)(C)C(C)(C)C)C2	5139.0	Semi standard non polar	33892256
Indacaterol-8-O-glucuronide,2TBDMS,isomer #7	CCC1=CC2=C(C=C1CC)CC(NCC(O)C1=CC=C(O[C@@H]3O[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]3O)C3=C1C=CC(=O)[NH]3)C2	5144.3	Semi standard non polar	33892256
Indacaterol-8-O-glucuronide,2TBDMS,isomer #8	CCC1=CC2=C(C=C1CC)CC(NCC(O)C1=CC=C(O[C@@H]3O[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]3O)C3=C1C=CC(=O)[NH]3)C2	5146.1	Semi standard non polar	33892256
Indacaterol-8-O-glucuronide,2TBDMS,isomer #9	CCC1=CC2=C(C=C1CC)CC(NCC(O)C1=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)C3=C1C=CC(=O)[NH]3)C2	5157.2	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 - Indacaterol-8-O-glucuronide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-9335470000-7ed00754c4f0c3be8870	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Indacaterol-8-O-glucuronide GC-MS (1 TMS) - 70eV, Positive	splash10-0fmu-9310143000-80c3b1baf4d59de1794a	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Indacaterol-8-O-glucuronide GC-MS ("Indacaterol-8-O-glucuronide,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Indacaterol-8-O-glucuronide GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Indacaterol-8-O-glucuronide GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Indacaterol-8-O-glucuronide GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Indacaterol-8-O-glucuronide GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Indacaterol-8-O-glucuronide GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Indacaterol-8-O-glucuronide GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Indacaterol-8-O-glucuronide GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Indacaterol-8-O-glucuronide GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Indacaterol-8-O-glucuronide GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Indacaterol-8-O-glucuronide GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Indacaterol-8-O-glucuronide GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Indacaterol-8-O-glucuronide GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Indacaterol-8-O-glucuronide GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Indacaterol-8-O-glucuronide GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Indacaterol-8-O-glucuronide GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Indacaterol-8-O-glucuronide GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Indacaterol-8-O-glucuronide GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Indacaterol-8-O-glucuronide GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Indacaterol-8-O-glucuronide GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Indacaterol-8-O-glucuronide GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Indacaterol-8-O-glucuronide GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Indacaterol-8-O-glucuronide GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-15	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 - Indacaterol-8-O-glucuronide 10V, Positive-QTOF	splash10-0ufu-0108090000-1fd81036a19d0ac47acd	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indacaterol-8-O-glucuronide 20V, Positive-QTOF	splash10-004i-0109010000-9c2af8e8d469ca13ccd8	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indacaterol-8-O-glucuronide 40V, Positive-QTOF	splash10-00fu-0924000000-db727b3c011593eb14c7	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indacaterol-8-O-glucuronide 10V, Negative-QTOF	splash10-01bc-1204090000-9dd23963c1b2f6540767	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indacaterol-8-O-glucuronide 20V, Negative-QTOF	splash10-00dl-1309040000-fd00c49d211d75d7ecdd	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indacaterol-8-O-glucuronide 40V, Negative-QTOF	splash10-000f-4937000000-b867ca76f718c1cd266e	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indacaterol-8-O-glucuronide 10V, Positive-QTOF	splash10-014i-0002090000-5c69b77e965897924460	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indacaterol-8-O-glucuronide 20V, Positive-QTOF	splash10-0gi0-0200190000-19506e89d28c1a6e9fe4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indacaterol-8-O-glucuronide 40V, Positive-QTOF	splash10-0601-0916150000-f2afa338d524b5da4e02	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indacaterol-8-O-glucuronide 10V, Negative-QTOF	splash10-014i-0000090000-c3889a72e65b30886d06	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indacaterol-8-O-glucuronide 20V, Negative-QTOF	splash10-014r-1002290000-24218c5c0ae7644e8463	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indacaterol-8-O-glucuronide 40V, Negative-QTOF	splash10-082c-4225390000-b49ac153e862c087b429	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

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

131770053

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 Indacaterol-8-O-glucuronide (HMDB0061152)

MOL for HMDB0061152 (Indacaterol-8-O-glucuronide)

3D MOL for HMDB0061152 (Indacaterol-8-O-glucuronide)

3D SDF for HMDB0061152 (Indacaterol-8-O-glucuronide)

3D-SDF for HMDB0061152 (Indacaterol-8-O-glucuronide)

PDB for HMDB0061152 (Indacaterol-8-O-glucuronide)

3D PDB for HMDB0061152 (Indacaterol-8-O-glucuronide)

SMILES for HMDB0061152 (Indacaterol-8-O-glucuronide)

INCHI for HMDB0061152 (Indacaterol-8-O-glucuronide)

Structure for HMDB0061152 (Indacaterol-8-O-glucuronide)

3D Structure for HMDB0061152 (Indacaterol-8-O-glucuronide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra