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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2008-09-16 08:39:43 UTC
Update Date2021-09-14 15:47:10 UTC
HMDB IDHMDB0010363
Secondary Accession Numbers
  • HMDB10363
Metabolite Identification
Common Name5-Hydroxy-6-methoxyindole glucuronide
Description5-Hydroxy-6-methoxyindole glucuronide is a natural human metabolite of 5-hydroxy-6-methoxyindole generated in the liver by UDP glucuonyltransferase. Glucuronidation is used to assist in the excretion of toxic substances, drugs or other substances that cannot be used as an energy source. Glucuronic acid is attached via a glycosidic bond to the substance, and the resulting glucuronide, which has a much higher water solubility than the original substance, is eventually excreted by the kidneys.
Structure
Data?1582752819
Synonyms
ValueSource
5-Hydroxy-6-methoxyindole glucuronosideHMDB
6-Methoxy-1H-indol-5-yl-beta-D-glucopyranosiduronic acidHMDB
6-Methoxy-1H-indol-5-yl-beta-delta-glucopyranosiduronic acidHMDB
5-H-6-MIGMeSH, HMDB
(2S,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-[(6-methoxy-1H-indol-5-yl)oxy]oxane-2-carboxylateGenerator, HMDB
5-Hydroxy-6-methoxyindole glucuronideMeSH
Chemical FormulaC15H17NO8
Average Molecular Weight339.2974
Monoisotopic Molecular Weight339.095416525
IUPAC Name(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(6-methoxy-1H-indol-5-yl)oxy]oxane-2-carboxylic acid
Traditional Name(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(6-methoxy-1H-indol-5-yl)oxy]oxane-2-carboxylic acid
CAS Registry Number77463-71-9
SMILES
COC1=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C2C=CNC2=C1
InChI Identifier
InChI=1S/C15H17NO8/c1-22-8-5-7-6(2-3-16-7)4-9(8)23-15-12(19)10(17)11(18)13(24-15)14(20)21/h2-5,10-13,15-19H,1H3,(H,20,21)/t10-,11-,12+,13-,15+/m0/s1
InChI KeyMLRMPLSCFCMXGJ-DKBOKBLXSA-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
  • O-glycosyl compound
  • Indole
  • Indole or derivatives
  • Anisole
  • Alkyl aryl ether
  • Beta-hydroxy acid
  • Hydroxy acid
  • Monosaccharide
  • Benzenoid
  • Oxane
  • Pyran
  • Pyrrole
  • Heteroaromatic compound
  • Secondary alcohol
  • Organoheterocyclic compound
  • Azacycle
  • Polyol
  • Monocarboxylic acid or derivatives
  • Oxacycle
  • Acetal
  • Carboxylic acid derivative
  • Ether
  • Carboxylic acid
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxide
  • Organopnictogen compound
  • Alcohol
  • Organic nitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateSolid
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 Solubility10.4 g/LALOGPS
logP-0.15ALOGPS
logP-0.34ChemAxon
logS-1.5ALOGPS
pKa (Strongest Acidic)3.29ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area141.47 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity77.6 m³·mol⁻¹ChemAxon
Polarizability32.12 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+180.01131661259
DarkChem[M-H]-178.12631661259
DeepCCS[M+H]+176.65730932474
DeepCCS[M-H]-174.26130932474
DeepCCS[M-2H]-207.45830932474
DeepCCS[M+Na]+182.56930932474
AllCCS[M+H]+178.732859911
AllCCS[M+H-H2O]+175.632859911
AllCCS[M+NH4]+181.532859911
AllCCS[M+Na]+182.432859911
AllCCS[M-H]-175.032859911
AllCCS[M+Na-2H]-174.732859911
AllCCS[M+HCOO]-174.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
5-Hydroxy-6-methoxyindole glucuronideCOC1=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C2C=CNC2=C14750.4Standard polar33892256
5-Hydroxy-6-methoxyindole glucuronideCOC1=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C2C=CNC2=C13052.6Standard non polar33892256
5-Hydroxy-6-methoxyindole glucuronideCOC1=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C2C=CNC2=C13200.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
5-Hydroxy-6-methoxyindole glucuronide,1TMS,isomer #1COC1=CC2=C(C=C[NH]2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O3058.6Semi standard non polar33892256
5-Hydroxy-6-methoxyindole glucuronide,1TMS,isomer #2COC1=CC2=C(C=C[NH]2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O3071.6Semi standard non polar33892256
5-Hydroxy-6-methoxyindole glucuronide,1TMS,isomer #3COC1=CC2=C(C=C[NH]2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C3066.5Semi standard non polar33892256
5-Hydroxy-6-methoxyindole glucuronide,1TMS,isomer #4COC1=CC2=C(C=C[NH]2)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O3093.2Semi standard non polar33892256
5-Hydroxy-6-methoxyindole glucuronide,1TMS,isomer #5COC1=CC2=C(C=CN2[Si](C)(C)C)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O3119.2Semi standard non polar33892256
5-Hydroxy-6-methoxyindole glucuronide,2TMS,isomer #1COC1=CC2=C(C=C[NH]2)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O3057.0Semi standard non polar33892256
5-Hydroxy-6-methoxyindole glucuronide,2TMS,isomer #10COC1=CC2=C(C=CN2[Si](C)(C)C)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O3055.7Semi standard non polar33892256
5-Hydroxy-6-methoxyindole glucuronide,2TMS,isomer #2COC1=CC2=C(C=C[NH]2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O3032.3Semi standard non polar33892256
5-Hydroxy-6-methoxyindole glucuronide,2TMS,isomer #3COC1=CC2=C(C=C[NH]2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C3028.8Semi standard non polar33892256
5-Hydroxy-6-methoxyindole glucuronide,2TMS,isomer #4COC1=CC2=C(C=CN2[Si](C)(C)C)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O3058.6Semi standard non polar33892256
5-Hydroxy-6-methoxyindole glucuronide,2TMS,isomer #5COC1=CC2=C(C=C[NH]2)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O3045.8Semi standard non polar33892256
5-Hydroxy-6-methoxyindole glucuronide,2TMS,isomer #6COC1=CC2=C(C=C[NH]2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C3035.4Semi standard non polar33892256
5-Hydroxy-6-methoxyindole glucuronide,2TMS,isomer #7COC1=CC2=C(C=CN2[Si](C)(C)C)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O3073.0Semi standard non polar33892256
5-Hydroxy-6-methoxyindole glucuronide,2TMS,isomer #8COC1=CC2=C(C=C[NH]2)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C3052.5Semi standard non polar33892256
5-Hydroxy-6-methoxyindole glucuronide,2TMS,isomer #9COC1=CC2=C(C=CN2[Si](C)(C)C)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C3064.0Semi standard non polar33892256
5-Hydroxy-6-methoxyindole glucuronide,3TMS,isomer #1COC1=CC2=C(C=C[NH]2)C=C1O[C@@H]1O[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]1O3062.3Semi standard non polar33892256
5-Hydroxy-6-methoxyindole glucuronide,3TMS,isomer #10COC1=CC2=C(C=CN2[Si](C)(C)C)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C3040.2Semi standard non polar33892256
5-Hydroxy-6-methoxyindole glucuronide,3TMS,isomer #2COC1=CC2=C(C=C[NH]2)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C3072.5Semi standard non polar33892256
5-Hydroxy-6-methoxyindole glucuronide,3TMS,isomer #3COC1=CC2=C(C=CN2[Si](C)(C)C)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O3042.0Semi standard non polar33892256
5-Hydroxy-6-methoxyindole glucuronide,3TMS,isomer #4COC1=CC2=C(C=C[NH]2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C3051.1Semi standard non polar33892256
5-Hydroxy-6-methoxyindole glucuronide,3TMS,isomer #5COC1=CC2=C(C=CN2[Si](C)(C)C)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O3041.7Semi standard non polar33892256
5-Hydroxy-6-methoxyindole glucuronide,3TMS,isomer #6COC1=CC2=C(C=CN2[Si](C)(C)C)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C3045.8Semi standard non polar33892256
5-Hydroxy-6-methoxyindole glucuronide,3TMS,isomer #7COC1=CC2=C(C=C[NH]2)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C3052.4Semi standard non polar33892256
5-Hydroxy-6-methoxyindole glucuronide,3TMS,isomer #8COC1=CC2=C(C=CN2[Si](C)(C)C)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O3033.5Semi standard non polar33892256
5-Hydroxy-6-methoxyindole glucuronide,3TMS,isomer #9COC1=CC2=C(C=CN2[Si](C)(C)C)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C3042.4Semi standard non polar33892256
5-Hydroxy-6-methoxyindole glucuronide,4TMS,isomer #1COC1=CC2=C(C=C[NH]2)C=C1O[C@@H]1O[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]1O[Si](C)(C)C3126.5Semi standard non polar33892256
5-Hydroxy-6-methoxyindole glucuronide,4TMS,isomer #2COC1=CC2=C(C=CN2[Si](C)(C)C)C=C1O[C@@H]1O[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]1O3064.4Semi standard non polar33892256
5-Hydroxy-6-methoxyindole glucuronide,4TMS,isomer #3COC1=CC2=C(C=CN2[Si](C)(C)C)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C3071.8Semi standard non polar33892256
5-Hydroxy-6-methoxyindole glucuronide,4TMS,isomer #4COC1=CC2=C(C=CN2[Si](C)(C)C)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C3070.6Semi standard non polar33892256
5-Hydroxy-6-methoxyindole glucuronide,4TMS,isomer #5COC1=CC2=C(C=CN2[Si](C)(C)C)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C3046.3Semi standard non polar33892256
5-Hydroxy-6-methoxyindole glucuronide,5TMS,isomer #1COC1=CC2=C(C=CN2[Si](C)(C)C)C=C1O[C@@H]1O[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]1O[Si](C)(C)C3115.1Semi standard non polar33892256
5-Hydroxy-6-methoxyindole glucuronide,5TMS,isomer #1COC1=CC2=C(C=CN2[Si](C)(C)C)C=C1O[C@@H]1O[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]1O[Si](C)(C)C3015.0Standard non polar33892256
5-Hydroxy-6-methoxyindole glucuronide,5TMS,isomer #1COC1=CC2=C(C=CN2[Si](C)(C)C)C=C1O[C@@H]1O[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]1O[Si](C)(C)C3273.4Standard polar33892256
5-Hydroxy-6-methoxyindole glucuronide,1TBDMS,isomer #1COC1=CC2=C(C=C[NH]2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O3332.8Semi standard non polar33892256
5-Hydroxy-6-methoxyindole glucuronide,1TBDMS,isomer #2COC1=CC2=C(C=C[NH]2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O3361.2Semi standard non polar33892256
5-Hydroxy-6-methoxyindole glucuronide,1TBDMS,isomer #3COC1=CC2=C(C=C[NH]2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C3358.9Semi standard non polar33892256
5-Hydroxy-6-methoxyindole glucuronide,1TBDMS,isomer #4COC1=CC2=C(C=C[NH]2)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O3348.1Semi standard non polar33892256
5-Hydroxy-6-methoxyindole glucuronide,1TBDMS,isomer #5COC1=CC2=C(C=CN2[Si](C)(C)C(C)(C)C)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O3372.1Semi standard non polar33892256
5-Hydroxy-6-methoxyindole glucuronide,2TBDMS,isomer #1COC1=CC2=C(C=C[NH]2)C=C1O[C@@H]1O[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]1O3557.6Semi standard non polar33892256
5-Hydroxy-6-methoxyindole glucuronide,2TBDMS,isomer #10COC1=CC2=C(C=CN2[Si](C)(C)C(C)(C)C)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O3553.2Semi standard non polar33892256
5-Hydroxy-6-methoxyindole glucuronide,2TBDMS,isomer #2COC1=CC2=C(C=C[NH]2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O3551.5Semi standard non polar33892256
5-Hydroxy-6-methoxyindole glucuronide,2TBDMS,isomer #3COC1=CC2=C(C=C[NH]2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C3558.8Semi standard non polar33892256
5-Hydroxy-6-methoxyindole glucuronide,2TBDMS,isomer #4COC1=CC2=C(C=CN2[Si](C)(C)C(C)(C)C)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O3565.9Semi standard non polar33892256
5-Hydroxy-6-methoxyindole glucuronide,2TBDMS,isomer #5COC1=CC2=C(C=C[NH]2)C=C1O[C@@H]1O[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]1O3553.4Semi standard non polar33892256
5-Hydroxy-6-methoxyindole glucuronide,2TBDMS,isomer #6COC1=CC2=C(C=C[NH]2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C3570.7Semi standard non polar33892256
5-Hydroxy-6-methoxyindole glucuronide,2TBDMS,isomer #7COC1=CC2=C(C=CN2[Si](C)(C)C(C)(C)C)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O3592.1Semi standard non polar33892256
5-Hydroxy-6-methoxyindole glucuronide,2TBDMS,isomer #8COC1=CC2=C(C=C[NH]2)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C3560.0Semi standard non polar33892256
5-Hydroxy-6-methoxyindole glucuronide,2TBDMS,isomer #9COC1=CC2=C(C=CN2[Si](C)(C)C(C)(C)C)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C3582.5Semi standard non polar33892256
5-Hydroxy-6-methoxyindole glucuronide,3TBDMS,isomer #1COC1=CC2=C(C=C[NH]2)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O3764.5Semi standard non polar33892256
5-Hydroxy-6-methoxyindole glucuronide,3TBDMS,isomer #10COC1=CC2=C(C=CN2[Si](C)(C)C(C)(C)C)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C3745.3Semi standard non polar33892256
5-Hydroxy-6-methoxyindole glucuronide,3TBDMS,isomer #2COC1=CC2=C(C=C[NH]2)C=C1O[C@@H]1O[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]1O[Si](C)(C)C(C)(C)C3794.8Semi standard non polar33892256
5-Hydroxy-6-methoxyindole glucuronide,3TBDMS,isomer #3COC1=CC2=C(C=CN2[Si](C)(C)C(C)(C)C)C=C1O[C@@H]1O[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]1O3743.0Semi standard non polar33892256
5-Hydroxy-6-methoxyindole glucuronide,3TBDMS,isomer #4COC1=CC2=C(C=C[NH]2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C3775.8Semi standard non polar33892256
5-Hydroxy-6-methoxyindole glucuronide,3TBDMS,isomer #5COC1=CC2=C(C=CN2[Si](C)(C)C(C)(C)C)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O3751.8Semi standard non polar33892256
5-Hydroxy-6-methoxyindole glucuronide,3TBDMS,isomer #6COC1=CC2=C(C=CN2[Si](C)(C)C(C)(C)C)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C3769.1Semi standard non polar33892256
5-Hydroxy-6-methoxyindole glucuronide,3TBDMS,isomer #7COC1=CC2=C(C=C[NH]2)C=C1O[C@@H]1O[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]1O[Si](C)(C)C(C)(C)C3757.5Semi standard non polar33892256
5-Hydroxy-6-methoxyindole glucuronide,3TBDMS,isomer #8COC1=CC2=C(C=CN2[Si](C)(C)C(C)(C)C)C=C1O[C@@H]1O[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]1O3740.5Semi standard non polar33892256
5-Hydroxy-6-methoxyindole glucuronide,3TBDMS,isomer #9COC1=CC2=C(C=CN2[Si](C)(C)C(C)(C)C)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C3765.8Semi standard non polar33892256
5-Hydroxy-6-methoxyindole glucuronide,4TBDMS,isomer #1COC1=CC2=C(C=C[NH]2)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C3976.8Semi standard non polar33892256
5-Hydroxy-6-methoxyindole glucuronide,4TBDMS,isomer #2COC1=CC2=C(C=CN2[Si](C)(C)C(C)(C)C)C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O3903.5Semi standard non polar33892256
5-Hydroxy-6-methoxyindole glucuronide,4TBDMS,isomer #3COC1=CC2=C(C=CN2[Si](C)(C)C(C)(C)C)C=C1O[C@@H]1O[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]1O[Si](C)(C)C(C)(C)C3936.3Semi standard non polar33892256
5-Hydroxy-6-methoxyindole glucuronide,4TBDMS,isomer #4COC1=CC2=C(C=CN2[Si](C)(C)C(C)(C)C)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C3921.9Semi standard non polar33892256
5-Hydroxy-6-methoxyindole glucuronide,4TBDMS,isomer #5COC1=CC2=C(C=CN2[Si](C)(C)C(C)(C)C)C=C1O[C@@H]1O[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]1O[Si](C)(C)C(C)(C)C3887.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 5-Hydroxy-6-methoxyindole glucuronide GC-MS (Non-derivatized) - 70eV, Positivesplash10-0abc-9242000000-dfd4e387e92fad5d8ca52017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-Hydroxy-6-methoxyindole glucuronide GC-MS (4 TMS) - 70eV, Positivesplash10-03dr-6272049000-92b416fd6dd27728ee222017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-Hydroxy-6-methoxyindole glucuronide GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hydroxy-6-methoxyindole glucuronide 10V, Positive-QTOFsplash10-03dl-0905000000-ca082ed83a5b427342ab2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hydroxy-6-methoxyindole glucuronide 20V, Positive-QTOFsplash10-03di-0900000000-0aafd68dcafe7432d76c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hydroxy-6-methoxyindole glucuronide 40V, Positive-QTOFsplash10-0292-1900000000-484677b40c4cabf2d5972016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hydroxy-6-methoxyindole glucuronide 10V, Negative-QTOFsplash10-01pc-2937000000-04ac3e501bd631f2a9132016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hydroxy-6-methoxyindole glucuronide 20V, Negative-QTOFsplash10-03dj-1911000000-27b6a6ec8276878fbb002016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hydroxy-6-methoxyindole glucuronide 40V, Negative-QTOFsplash10-03dj-2900000000-81b42186c92d3205d9202016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hydroxy-6-methoxyindole glucuronide 10V, Negative-QTOFsplash10-000i-0209000000-f617d00b88fec92bf7092021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hydroxy-6-methoxyindole glucuronide 20V, Negative-QTOFsplash10-0002-0900000000-cad3cfb24cfb543cf1522021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hydroxy-6-methoxyindole glucuronide 40V, Negative-QTOFsplash10-0002-2900000000-9404f141e82f935c84aa2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hydroxy-6-methoxyindole glucuronide 10V, Positive-QTOFsplash10-03k9-0917000000-b5f6c20ec89ca06e0e2b2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hydroxy-6-methoxyindole glucuronide 20V, Positive-QTOFsplash10-03e9-0920000000-b39bc3ed964caf8b80412021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hydroxy-6-methoxyindole glucuronide 40V, Positive-QTOFsplash10-03di-3920000000-0f328f7f0a70fb08ce302021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
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 IDFDB027515
KNApSAcK IDNot Available
Chemspider ID170259
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound196512
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

Only showing the first 10 proteins. There are 18 proteins in total.

Enzymes

General function:
Involved in transferase activity, transferring hexosyl groups
Specific function:
UDPGTs are of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isozyme has glucuronidating capacity with steroid substrates such as 5-beta-androstane 3-alpha,17-beta-diol, estradiol, ADT, eugenol and bile acids. Only isoform 1 seems to be active.
Gene Name:
UGT2B28
Uniprot ID:
Q9BY64
Molecular weight:
38742.9
General function:
Involved in transferase activity, transferring hexosyl groups
Specific function:
UDPGTs are of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isozyme is active on polyhydroxylated estrogens (such as estriol, 4-hydroxyestrone and 2-hydroxyestriol) and xenobiotics (such as 4-methylumbelliferone, 1-naphthol, 4-nitrophenol, 2-aminophenol, 4-hydroxybiphenyl and menthol). It is capable of 6 alpha-hydroxyglucuronidation of hyodeoxycholic acid.
Gene Name:
UGT2B4
Uniprot ID:
P06133
Molecular weight:
60512.035
General function:
Involved in transferase activity, transferring hexosyl groups
Specific function:
UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate.
Gene Name:
UGT1A4
Uniprot ID:
P22310
Molecular weight:
60024.535
General function:
Involved in transferase activity, transferring hexosyl groups
Specific function:
UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. Its unique specificity for 3,4-catechol estrogens and estriol suggests it may play an important role in regulating the level and activity of these potent and active estrogen metabolites. Is also active with androsterone, hyodeoxycholic acid and tetrachlorocatechol (in vitro).
Gene Name:
UGT2B7
Uniprot ID:
P16662
Molecular weight:
60720.15
General function:
Involved in transferase activity, transferring hexosyl groups
Specific function:
UDPGTs are of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isozyme displays activity toward several classes of xenobiotic substrates, including simple phenolic compounds, 7-hydroxylated coumarins, flavonoids, anthraquinones, and certain drugs and their hydroxylated metabolites. It also catalyzes the glucuronidation of endogenous estrogens and androgens.
Gene Name:
UGT2B15
Uniprot ID:
P54855
Molecular weight:
61035.815
General function:
Involved in transferase activity, transferring hexosyl groups
Specific function:
UDP-glucuronosyltransferases catalyze phase II biotransformation reactions in which lipophilic substrates are conjugated with glucuronic acid to increase water solubility and enhance excretion. They are of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. Active on odorants and seems to be involved in olfaction; it could help clear lipophilic odorant molecules from the sensory epithelium.
Gene Name:
UGT2A1
Uniprot ID:
Q9Y4X1
Molecular weight:
60771.605
General function:
Involved in transferase activity, transferring hexosyl groups
Specific function:
UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate. Is also able to catalyze the glucuronidation of 17beta-estradiol, 17alpha-ethinylestradiol, 1-hydroxypyrene, 4-methylumbelliferone, 1-naphthol, paranitrophenol, scopoletin, and umbelliferone.
Gene Name:
UGT1A1
Uniprot ID:
P22309
Molecular weight:
59590.91
General function:
Involved in transferase activity, transferring hexosyl groups
Specific function:
UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform has specificity for phenols.
Gene Name:
UGT1A9
Uniprot ID:
O60656
Molecular weight:
59940.495
General function:
Involved in transferase activity, transferring hexosyl groups
Specific function:
UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds.
Gene Name:
UGT1A3
Uniprot ID:
P35503
Molecular weight:
60337.835
General function:
Involved in transferase activity, transferring hexosyl groups
Specific function:
UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. The major substrates of this isozyme are eugenol > 4-methylumbelliferone > dihydrotestosterone (DHT) > androstane-3-alpha,17-beta-diol (3-alpha-diol) > testosterone > androsterone (ADT).
Gene Name:
UGT2B17
Uniprot ID:
O75795
Molecular weight:
61094.915

Only showing the first 10 proteins. There are 18 proteins in total.