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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-07-22 19:51:16 UTC
Update Date2021-09-14 14:57:25 UTC
HMDB IDHMDB0061152
Secondary Accession Numbers
  • HMDB61152
Metabolite Identification
Common NameIndacaterol-8-O-glucuronide
DescriptionIndacaterol-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
Data?1563866151
SynonymsNot Available
Chemical FormulaC30H36N2O9
Average Molecular Weight568.6148
Monoisotopic Molecular Weight568.24208076
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 NumberNot 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 KeyQTEUXTDFPHJNHA-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.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentPhenolic 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 FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.22 g/LALOGPS
logP1.45ALOGPS
logP-0.17ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)2.75ChemAxon
pKa (Strongest Basic)9.57ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area177.81 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity150.11 m³·mol⁻¹ChemAxon
Polarizability60.43 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+232.04931661259
DarkChem[M-H]-231.26531661259
DeepCCS[M+H]+224.4130932474
DeepCCS[M-H]-222.58530932474
DeepCCS[M-2H]-255.98130932474
DeepCCS[M+Na]+230.01630932474
AllCCS[M+H]+232.832859911
AllCCS[M+H-H2O]+231.732859911
AllCCS[M+NH4]+233.832859911
AllCCS[M+Na]+234.132859911
AllCCS[M-H]-214.532859911
AllCCS[M+Na-2H]-216.632859911
AllCCS[M+HCOO]-218.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Indacaterol-8-O-glucuronideCCC1=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)N25058.4Standard polar33892256
Indacaterol-8-O-glucuronideCCC1=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)N24620.2Standard non polar33892256
Indacaterol-8-O-glucuronideCCC1=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)N25209.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Indacaterol-8-O-glucuronide,1TMS,isomer #1CCC1=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)C24728.6Semi standard non polar33892256
Indacaterol-8-O-glucuronide,1TMS,isomer #2CCC1=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)C24802.3Semi standard non polar33892256
Indacaterol-8-O-glucuronide,1TMS,isomer #3CCC1=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)C24787.3Semi standard non polar33892256
Indacaterol-8-O-glucuronide,1TMS,isomer #4CCC1=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)C24800.2Semi standard non polar33892256
Indacaterol-8-O-glucuronide,1TMS,isomer #5CCC1=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)C24718.4Semi standard non polar33892256
Indacaterol-8-O-glucuronide,1TMS,isomer #6CCC1=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)C24761.7Semi standard non polar33892256
Indacaterol-8-O-glucuronide,1TMS,isomer #7CCC1=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)C24880.9Semi standard non polar33892256
Indacaterol-8-O-glucuronide,2TMS,isomer #1CCC1=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)C24584.7Semi standard non polar33892256
Indacaterol-8-O-glucuronide,2TMS,isomer #10CCC1=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)C24702.5Semi standard non polar33892256
Indacaterol-8-O-glucuronide,2TMS,isomer #11CCC1=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)C24821.9Semi standard non polar33892256
Indacaterol-8-O-glucuronide,2TMS,isomer #12CCC1=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)C24659.1Semi standard non polar33892256
Indacaterol-8-O-glucuronide,2TMS,isomer #13CCC1=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)C24740.6Semi standard non polar33892256
Indacaterol-8-O-glucuronide,2TMS,isomer #14CCC1=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)C24679.3Semi standard non polar33892256
Indacaterol-8-O-glucuronide,2TMS,isomer #15CCC1=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)C24799.2Semi standard non polar33892256
Indacaterol-8-O-glucuronide,2TMS,isomer #16CCC1=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)C24676.3Semi standard non polar33892256
Indacaterol-8-O-glucuronide,2TMS,isomer #17CCC1=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)C24692.3Semi standard non polar33892256
Indacaterol-8-O-glucuronide,2TMS,isomer #18CCC1=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)C24813.3Semi standard non polar33892256
Indacaterol-8-O-glucuronide,2TMS,isomer #19CCC1=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)C24639.7Semi standard non polar33892256
Indacaterol-8-O-glucuronide,2TMS,isomer #2CCC1=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)C24667.1Semi standard non polar33892256
Indacaterol-8-O-glucuronide,2TMS,isomer #20CCC1=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)C24752.8Semi standard non polar33892256
Indacaterol-8-O-glucuronide,2TMS,isomer #21CCC1=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)C24756.5Semi standard non polar33892256
Indacaterol-8-O-glucuronide,2TMS,isomer #3CCC1=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)C24652.9Semi standard non polar33892256
Indacaterol-8-O-glucuronide,2TMS,isomer #4CCC1=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)C24660.8Semi standard non polar33892256
Indacaterol-8-O-glucuronide,2TMS,isomer #5CCC1=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)C24670.6Semi standard non polar33892256
Indacaterol-8-O-glucuronide,2TMS,isomer #6CCC1=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)C24732.5Semi standard non polar33892256
Indacaterol-8-O-glucuronide,2TMS,isomer #7CCC1=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)C24697.4Semi standard non polar33892256
Indacaterol-8-O-glucuronide,2TMS,isomer #8CCC1=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)C24740.6Semi standard non polar33892256
Indacaterol-8-O-glucuronide,2TMS,isomer #9CCC1=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)C24742.1Semi standard non polar33892256
Indacaterol-8-O-glucuronide,3TMS,isomer #1CCC1=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)C24560.5Semi standard non polar33892256
Indacaterol-8-O-glucuronide,3TMS,isomer #10CCC1=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)C24585.7Semi standard non polar33892256
Indacaterol-8-O-glucuronide,3TMS,isomer #11CCC1=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)C24617.4Semi standard non polar33892256
Indacaterol-8-O-glucuronide,3TMS,isomer #12CCC1=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)C24657.1Semi standard non polar33892256
Indacaterol-8-O-glucuronide,3TMS,isomer #13CCC1=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)C24632.4Semi standard non polar33892256
Indacaterol-8-O-glucuronide,3TMS,isomer #14CCC1=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)C24670.0Semi standard non polar33892256
Indacaterol-8-O-glucuronide,3TMS,isomer #15CCC1=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)C24701.2Semi standard non polar33892256
Indacaterol-8-O-glucuronide,3TMS,isomer #16CCC1=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)C24653.9Semi standard non polar33892256
Indacaterol-8-O-glucuronide,3TMS,isomer #17CCC1=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)C24655.2Semi standard non polar33892256
Indacaterol-8-O-glucuronide,3TMS,isomer #18CCC1=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)C24651.8Semi standard non polar33892256
Indacaterol-8-O-glucuronide,3TMS,isomer #19CCC1=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)C24735.0Semi standard non polar33892256
Indacaterol-8-O-glucuronide,3TMS,isomer #2CCC1=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)C24517.5Semi standard non polar33892256
Indacaterol-8-O-glucuronide,3TMS,isomer #20CCC1=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)C24708.1Semi standard non polar33892256
Indacaterol-8-O-glucuronide,3TMS,isomer #21CCC1=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)C24669.3Semi standard non polar33892256
Indacaterol-8-O-glucuronide,3TMS,isomer #22CCC1=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)C24757.2Semi standard non polar33892256
Indacaterol-8-O-glucuronide,3TMS,isomer #23CCC1=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)C24665.7Semi standard non polar33892256
Indacaterol-8-O-glucuronide,3TMS,isomer #24CCC1=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)C24756.2Semi standard non polar33892256
Indacaterol-8-O-glucuronide,3TMS,isomer #25CCC1=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)C24722.7Semi standard non polar33892256
Indacaterol-8-O-glucuronide,3TMS,isomer #26CCC1=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)C24639.4Semi standard non polar33892256
Indacaterol-8-O-glucuronide,3TMS,isomer #27CCC1=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)C24603.9Semi standard non polar33892256
Indacaterol-8-O-glucuronide,3TMS,isomer #28CCC1=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)C24692.1Semi standard non polar33892256
Indacaterol-8-O-glucuronide,3TMS,isomer #29CCC1=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)C24656.3Semi standard non polar33892256
Indacaterol-8-O-glucuronide,3TMS,isomer #3CCC1=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)C24541.0Semi standard non polar33892256
Indacaterol-8-O-glucuronide,3TMS,isomer #30CCC1=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)C24752.8Semi standard non polar33892256
Indacaterol-8-O-glucuronide,3TMS,isomer #31CCC1=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)C24701.5Semi standard non polar33892256
Indacaterol-8-O-glucuronide,3TMS,isomer #32CCC1=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)C24629.6Semi standard non polar33892256
Indacaterol-8-O-glucuronide,3TMS,isomer #33CCC1=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)C24713.8Semi standard non polar33892256
Indacaterol-8-O-glucuronide,3TMS,isomer #34CCC1=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)C24713.1Semi standard non polar33892256
Indacaterol-8-O-glucuronide,3TMS,isomer #35CCC1=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)C24665.7Semi standard non polar33892256
Indacaterol-8-O-glucuronide,3TMS,isomer #4CCC1=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)C24582.2Semi standard non polar33892256
Indacaterol-8-O-glucuronide,3TMS,isomer #5CCC1=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)C24608.4Semi standard non polar33892256
Indacaterol-8-O-glucuronide,3TMS,isomer #6CCC1=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)C24587.2Semi standard non polar33892256
Indacaterol-8-O-glucuronide,3TMS,isomer #7CCC1=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)C24593.9Semi standard non polar33892256
Indacaterol-8-O-glucuronide,3TMS,isomer #8CCC1=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)C24639.6Semi standard non polar33892256
Indacaterol-8-O-glucuronide,3TMS,isomer #9CCC1=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)C24676.8Semi standard non polar33892256
Indacaterol-8-O-glucuronide,4TMS,isomer #1CCC1=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)C24504.5Semi standard non polar33892256
Indacaterol-8-O-glucuronide,4TMS,isomer #10CCC1=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)C24632.1Semi standard non polar33892256
Indacaterol-8-O-glucuronide,4TMS,isomer #11CCC1=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)C24553.2Semi standard non polar33892256
Indacaterol-8-O-glucuronide,4TMS,isomer #12CCC1=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)C24594.1Semi standard non polar33892256
Indacaterol-8-O-glucuronide,4TMS,isomer #13CCC1=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)C24604.7Semi standard non polar33892256
Indacaterol-8-O-glucuronide,4TMS,isomer #14CCC1=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)C24596.2Semi standard non polar33892256
Indacaterol-8-O-glucuronide,4TMS,isomer #15CCC1=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)C24609.3Semi standard non polar33892256
Indacaterol-8-O-glucuronide,4TMS,isomer #16CCC1=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)C24671.9Semi standard non polar33892256
Indacaterol-8-O-glucuronide,4TMS,isomer #17CCC1=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)C24584.6Semi standard non polar33892256
Indacaterol-8-O-glucuronide,4TMS,isomer #18CCC1=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)C24600.0Semi standard non polar33892256
Indacaterol-8-O-glucuronide,4TMS,isomer #19CCC1=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)C24645.9Semi standard non polar33892256
Indacaterol-8-O-glucuronide,4TMS,isomer #2CCC1=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)C24509.5Semi standard non polar33892256
Indacaterol-8-O-glucuronide,4TMS,isomer #20CCC1=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)C24662.2Semi standard non polar33892256
Indacaterol-8-O-glucuronide,4TMS,isomer #21CCC1=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)C24633.1Semi standard non polar33892256
Indacaterol-8-O-glucuronide,4TMS,isomer #22CCC1=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)C24619.3Semi standard non polar33892256
Indacaterol-8-O-glucuronide,4TMS,isomer #23CCC1=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)C24684.7Semi standard non polar33892256
Indacaterol-8-O-glucuronide,4TMS,isomer #24CCC1=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)C24619.4Semi standard non polar33892256
Indacaterol-8-O-glucuronide,4TMS,isomer #25CCC1=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)C24691.0Semi standard non polar33892256
Indacaterol-8-O-glucuronide,4TMS,isomer #26CCC1=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)C24671.5Semi standard non polar33892256
Indacaterol-8-O-glucuronide,4TMS,isomer #27CCC1=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)C24632.0Semi standard non polar33892256
Indacaterol-8-O-glucuronide,4TMS,isomer #28CCC1=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)C24698.2Semi standard non polar33892256
Indacaterol-8-O-glucuronide,4TMS,isomer #29CCC1=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)C24666.4Semi standard non polar33892256
Indacaterol-8-O-glucuronide,4TMS,isomer #3CCC1=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)C24586.9Semi standard non polar33892256
Indacaterol-8-O-glucuronide,4TMS,isomer #30CCC1=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)C24663.8Semi standard non polar33892256
Indacaterol-8-O-glucuronide,4TMS,isomer #31CCC1=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)C24601.6Semi standard non polar33892256
Indacaterol-8-O-glucuronide,4TMS,isomer #32CCC1=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)C24666.7Semi standard non polar33892256
Indacaterol-8-O-glucuronide,4TMS,isomer #33CCC1=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)C24626.7Semi standard non polar33892256
Indacaterol-8-O-glucuronide,4TMS,isomer #34CCC1=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)C24649.5Semi standard non polar33892256
Indacaterol-8-O-glucuronide,4TMS,isomer #35CCC1=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)C24650.6Semi standard non polar33892256
Indacaterol-8-O-glucuronide,4TMS,isomer #4CCC1=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)C24600.5Semi standard non polar33892256
Indacaterol-8-O-glucuronide,4TMS,isomer #5CCC1=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)C24490.1Semi standard non polar33892256
Indacaterol-8-O-glucuronide,4TMS,isomer #6CCC1=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)C24536.3Semi standard non polar33892256
Indacaterol-8-O-glucuronide,4TMS,isomer #7CCC1=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)C24558.6Semi standard non polar33892256
Indacaterol-8-O-glucuronide,4TMS,isomer #8CCC1=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)C24576.3Semi standard non polar33892256
Indacaterol-8-O-glucuronide,4TMS,isomer #9CCC1=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)C24584.6Semi standard non polar33892256
Indacaterol-8-O-glucuronide,1TBDMS,isomer #1CCC1=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)C24953.6Semi standard non polar33892256
Indacaterol-8-O-glucuronide,1TBDMS,isomer #2CCC1=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)C25026.0Semi standard non polar33892256
Indacaterol-8-O-glucuronide,1TBDMS,isomer #3CCC1=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)C25031.2Semi standard non polar33892256
Indacaterol-8-O-glucuronide,1TBDMS,isomer #4CCC1=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)C25040.3Semi standard non polar33892256
Indacaterol-8-O-glucuronide,1TBDMS,isomer #5CCC1=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)C24991.7Semi standard non polar33892256
Indacaterol-8-O-glucuronide,1TBDMS,isomer #6CCC1=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)C25009.4Semi standard non polar33892256
Indacaterol-8-O-glucuronide,1TBDMS,isomer #7CCC1=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)C25103.1Semi standard non polar33892256
Indacaterol-8-O-glucuronide,2TBDMS,isomer #1CCC1=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)C25000.5Semi standard non polar33892256
Indacaterol-8-O-glucuronide,2TBDMS,isomer #10CCC1=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)C25147.8Semi standard non polar33892256
Indacaterol-8-O-glucuronide,2TBDMS,isomer #11CCC1=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)C25227.3Semi standard non polar33892256
Indacaterol-8-O-glucuronide,2TBDMS,isomer #12CCC1=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)C25097.2Semi standard non polar33892256
Indacaterol-8-O-glucuronide,2TBDMS,isomer #13CCC1=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)C25142.2Semi standard non polar33892256
Indacaterol-8-O-glucuronide,2TBDMS,isomer #14CCC1=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)C25129.6Semi standard non polar33892256
Indacaterol-8-O-glucuronide,2TBDMS,isomer #15CCC1=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)C25219.9Semi standard non polar33892256
Indacaterol-8-O-glucuronide,2TBDMS,isomer #16CCC1=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)C25137.0Semi standard non polar33892256
Indacaterol-8-O-glucuronide,2TBDMS,isomer #17CCC1=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)C25153.7Semi standard non polar33892256
Indacaterol-8-O-glucuronide,2TBDMS,isomer #18CCC1=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)C25241.7Semi standard non polar33892256
Indacaterol-8-O-glucuronide,2TBDMS,isomer #19CCC1=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)C25105.5Semi standard non polar33892256
Indacaterol-8-O-glucuronide,2TBDMS,isomer #2CCC1=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)C25048.5Semi standard non polar33892256
Indacaterol-8-O-glucuronide,2TBDMS,isomer #20CCC1=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)C25196.1Semi standard non polar33892256
Indacaterol-8-O-glucuronide,2TBDMS,isomer #21CCC1=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)C25199.7Semi standard non polar33892256
Indacaterol-8-O-glucuronide,2TBDMS,isomer #3CCC1=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)C25040.1Semi standard non polar33892256
Indacaterol-8-O-glucuronide,2TBDMS,isomer #4CCC1=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)C25058.5Semi standard non polar33892256
Indacaterol-8-O-glucuronide,2TBDMS,isomer #5CCC1=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)C25102.4Semi standard non polar33892256
Indacaterol-8-O-glucuronide,2TBDMS,isomer #6CCC1=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)C25139.0Semi standard non polar33892256
Indacaterol-8-O-glucuronide,2TBDMS,isomer #7CCC1=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)C25144.3Semi standard non polar33892256
Indacaterol-8-O-glucuronide,2TBDMS,isomer #8CCC1=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)C25146.1Semi standard non polar33892256
Indacaterol-8-O-glucuronide,2TBDMS,isomer #9CCC1=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)C25157.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Indacaterol-8-O-glucuronide GC-MS (Non-derivatized) - 70eV, Positivesplash10-0udi-9335470000-7ed00754c4f0c3be88702017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Indacaterol-8-O-glucuronide GC-MS (1 TMS) - 70eV, Positivesplash10-0fmu-9310143000-80c3b1baf4d59de1794a2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Indacaterol-8-O-glucuronide GC-MS ("Indacaterol-8-O-glucuronide,1TMS,#1" TMS) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Indacaterol-8-O-glucuronide GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Indacaterol-8-O-glucuronide GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Indacaterol-8-O-glucuronide GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Indacaterol-8-O-glucuronide GC-MS (TMS_1_5) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Indacaterol-8-O-glucuronide GC-MS (TMS_1_6) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Indacaterol-8-O-glucuronide GC-MS (TMS_1_7) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Indacaterol-8-O-glucuronide GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Indacaterol-8-O-glucuronide GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Indacaterol-8-O-glucuronide GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Indacaterol-8-O-glucuronide GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Indacaterol-8-O-glucuronide GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Indacaterol-8-O-glucuronide GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Indacaterol-8-O-glucuronide GC-MS (TMS_2_7) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Indacaterol-8-O-glucuronide GC-MS (TMS_2_8) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Indacaterol-8-O-glucuronide GC-MS (TMS_2_9) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Indacaterol-8-O-glucuronide GC-MS (TMS_2_10) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Indacaterol-8-O-glucuronide GC-MS (TMS_2_11) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Indacaterol-8-O-glucuronide GC-MS (TMS_2_12) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Indacaterol-8-O-glucuronide GC-MS (TMS_2_13) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Indacaterol-8-O-glucuronide GC-MS (TMS_2_14) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Indacaterol-8-O-glucuronide GC-MS (TMS_2_15) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Indacaterol-8-O-glucuronide GC-MS (TMS_2_16) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Indacaterol-8-O-glucuronide 10V, Positive-QTOFsplash10-0ufu-0108090000-1fd81036a19d0ac47acd2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Indacaterol-8-O-glucuronide 20V, Positive-QTOFsplash10-004i-0109010000-9c2af8e8d469ca13ccd82017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Indacaterol-8-O-glucuronide 40V, Positive-QTOFsplash10-00fu-0924000000-db727b3c011593eb14c72017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Indacaterol-8-O-glucuronide 10V, Negative-QTOFsplash10-01bc-1204090000-9dd23963c1b2f65407672017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Indacaterol-8-O-glucuronide 20V, Negative-QTOFsplash10-00dl-1309040000-fd00c49d211d75d7ecdd2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Indacaterol-8-O-glucuronide 40V, Negative-QTOFsplash10-000f-4937000000-b867ca76f718c1cd266e2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Indacaterol-8-O-glucuronide 10V, Positive-QTOFsplash10-014i-0002090000-5c69b77e9658979244602021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Indacaterol-8-O-glucuronide 20V, Positive-QTOFsplash10-0gi0-0200190000-19506e89d28c1a6e9fe42021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Indacaterol-8-O-glucuronide 40V, Positive-QTOFsplash10-0601-0916150000-f2afa338d524b5da4e022021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Indacaterol-8-O-glucuronide 10V, Negative-QTOFsplash10-014i-0000090000-c3889a72e65b30886d062021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Indacaterol-8-O-glucuronide 20V, Negative-QTOFsplash10-014r-1002290000-24218c5c0ae7644e84632021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Indacaterol-8-O-glucuronide 40V, Negative-QTOFsplash10-082c-4225390000-b49ac153e862c087b4292021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
Biospecimen Locations
  • Blood
  • Urine
Tissue Locations
  • Kidney
  • Liver
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableNormal
      Not Available
details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableNormal
      Not Available
details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131770053
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available