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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2008-09-16 08:20:34 UTC
Update Date2021-09-14 15:19:50 UTC
HMDB IDHMDB0010351
Secondary Accession Numbers
  • HMDB10351
Metabolite Identification
Common Name11-beta-Hydroxyandrosterone-3-glucuronide
Description6-Hydroxymelatonin, also known as lopac-H-0627, belongs to the class of organic compounds known as hydroxyindoles. These are organic compounds containing an indole moiety that carries a hydroxyl group. 6-Hydroxymelatonin is an extremely weak basic (essentially neutral) compound (based on its pKa). 6-Hydroxymelatonin exists in all living organisms, ranging from bacteria to humans. 6-hydroxymelatonin can be biosynthesized from melatonin; which is catalyzed by the enzyme cytochrome P450 1A1. In humans, 6-hydroxymelatonin is involved in tryptophan metabolism. Outside of the human body, 6-Hydroxymelatonin has been detected, but not quantified in, several different foods, such as lemon grass, papaya, corianders, sparkleberries, and wax gourds. This could make 6-hydroxymelatonin a potential biomarker for the consumption of these foods. It is also an antioxidant and neuroprotective, and is even more potent in this regard relative to melatonin. Similar to melatonin, 6-OHM is a full agonist of the MT1 and MT2 receptors. 6-Hydroxymelatonin (6-OHM) is a naturally occurring, endogenous, major active metabolite of melatonin.
Structure
Data?1582752818
Synonyms
ValueSource
Lopac-H-0627ChEBI
6-OxymelatoninHMDB
6-Hydroxy-N-acetyl-5-methoxytryptamineHMDB
11-beta-Hydroxyetiocholanolone-3-glucuronideHMDB
11beta-Hydroxyandrosterone 3-glucuronideHMDB
11-b-Hydroxyandrosterone-3-glucuronideGenerator
11-Β-hydroxyandrosterone-3-glucuronideGenerator
Chemical FormulaC25H38O9
Average Molecular Weight482.5638
Monoisotopic Molecular Weight482.251582814
IUPAC Name(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(1S,2S,5R,7S,10S,11S,15S,17S)-17-hydroxy-2,15-dimethyl-14-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxy}oxane-2-carboxylic acid
Traditional Name(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(1S,2S,5R,7S,10S,11S,15S,17S)-17-hydroxy-2,15-dimethyl-14-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxy}oxane-2-carboxylic acid
CAS Registry NumberNot Available
SMILES
[H][C@@]12CCC(=O)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@@H](CC[C@]12C)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O
InChI Identifier
InChI=1S/C25H38O9/c1-24-8-7-12(33-23-20(30)18(28)19(29)21(34-23)22(31)32)9-11(24)3-4-13-14-5-6-16(27)25(14,2)10-15(26)17(13)24/h11-15,17-21,23,26,28-30H,3-10H2,1-2H3,(H,31,32)/t11-,12+,13-,14-,15-,17+,18-,19-,20+,21-,23+,24-,25-/m0/s1
InChI KeyBRPLOVMHAFXVOQ-HUMIJZDLSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as hydroxyindoles. These are organic compounds containing an indole moiety that carries a hydroxyl group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassIndoles and derivatives
Sub ClassHydroxyindoles
Direct ParentHydroxyindoles
Alternative Parents
Substituents
  • Hydroxyindole
  • 3-alkylindole
  • Indole
  • Anisole
  • Alkyl aryl ether
  • 1-hydroxy-2-unsubstituted benzenoid
  • Substituted pyrrole
  • Benzenoid
  • Pyrrole
  • Heteroaromatic compound
  • Azacycle
  • Ether
  • Carboximidic acid derivative
  • Carboximidic acid
  • Propargyl-type 1,3-dipolar organic compound
  • Organic 1,3-dipolar compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Disposition

Biological location

Source

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 Solubility0.78 g/LALOGPS
logP0.8ALOGPS
logP1.01ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)3.47ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area153.75 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity117.68 m³·mol⁻¹ChemAxon
Polarizability50.35 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-224.46830932474
DeepCCS[M+Na]+198.42630932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
11-beta-Hydroxyandrosterone-3-glucuronide[H][C@@]12CCC(=O)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@@H](CC[C@]12C)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O3453.8Standard polar33892256
11-beta-Hydroxyandrosterone-3-glucuronide[H][C@@]12CCC(=O)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@@H](CC[C@]12C)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O3901.3Standard non polar33892256
11-beta-Hydroxyandrosterone-3-glucuronide[H][C@@]12CCC(=O)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@@H](CC[C@]12C)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O4164.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
11-beta-Hydroxyandrosterone-3-glucuronide,1TMS,isomer #1C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]43C)[C@@H]1CCC2=O3826.6Semi standard non polar33892256
11-beta-Hydroxyandrosterone-3-glucuronide,1TMS,isomer #2C[C@]12C[C@H](O)[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)CC[C@@]43C)[C@@H]1CCC2=O3901.8Semi standard non polar33892256
11-beta-Hydroxyandrosterone-3-glucuronide,1TMS,isomer #3C[C@]12C[C@H](O)[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)CC[C@@]43C)[C@@H]1CCC2=O3916.3Semi standard non polar33892256
11-beta-Hydroxyandrosterone-3-glucuronide,1TMS,isomer #4C[C@]12C[C@H](O)[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CCC2=O3909.7Semi standard non polar33892256
11-beta-Hydroxyandrosterone-3-glucuronide,1TMS,isomer #5C[C@]12C[C@H](O)[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]43C)[C@@H]1CCC2=O3865.2Semi standard non polar33892256
11-beta-Hydroxyandrosterone-3-glucuronide,1TMS,isomer #6C[C@]12C[C@H](O)[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]43C)[C@@H]1CC=C2O[Si](C)(C)C3817.3Semi standard non polar33892256
11-beta-Hydroxyandrosterone-3-glucuronide,2TMS,isomer #1C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]43C)[C@@H]1CCC2=O3759.3Semi standard non polar33892256
11-beta-Hydroxyandrosterone-3-glucuronide,2TMS,isomer #10C[C@]12C[C@H](O)[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)CC[C@@]43C)[C@@H]1CCC2=O3840.2Semi standard non polar33892256
11-beta-Hydroxyandrosterone-3-glucuronide,2TMS,isomer #11C[C@]12C[C@H](O)[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CCC2=O3878.0Semi standard non polar33892256
11-beta-Hydroxyandrosterone-3-glucuronide,2TMS,isomer #12C[C@]12C[C@H](O)[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)CC[C@@]43C)[C@@H]1CC=C2O[Si](C)(C)C3742.8Semi standard non polar33892256
11-beta-Hydroxyandrosterone-3-glucuronide,2TMS,isomer #13C[C@]12C[C@H](O)[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CCC2=O3838.4Semi standard non polar33892256
11-beta-Hydroxyandrosterone-3-glucuronide,2TMS,isomer #14C[C@]12C[C@H](O)[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CC=C2O[Si](C)(C)C3736.8Semi standard non polar33892256
11-beta-Hydroxyandrosterone-3-glucuronide,2TMS,isomer #15C[C@]12C[C@H](O)[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]43C)[C@@H]1CC=C2O[Si](C)(C)C3716.9Semi standard non polar33892256
11-beta-Hydroxyandrosterone-3-glucuronide,2TMS,isomer #2C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)CC[C@@]43C)[C@@H]1CCC2=O3780.5Semi standard non polar33892256
11-beta-Hydroxyandrosterone-3-glucuronide,2TMS,isomer #3C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)CC[C@@]43C)[C@@H]1CCC2=O3793.0Semi standard non polar33892256
11-beta-Hydroxyandrosterone-3-glucuronide,2TMS,isomer #4C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CCC2=O3788.0Semi standard non polar33892256
11-beta-Hydroxyandrosterone-3-glucuronide,2TMS,isomer #5C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]43C)[C@@H]1CC=C2O[Si](C)(C)C3632.2Semi standard non polar33892256
11-beta-Hydroxyandrosterone-3-glucuronide,2TMS,isomer #6C[C@]12C[C@H](O)[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)CC[C@@]43C)[C@@H]1CCC2=O3838.8Semi standard non polar33892256
11-beta-Hydroxyandrosterone-3-glucuronide,2TMS,isomer #7C[C@]12C[C@H](O)[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O)CC[C@@]43C)[C@@H]1CCC2=O3874.0Semi standard non polar33892256
11-beta-Hydroxyandrosterone-3-glucuronide,2TMS,isomer #8C[C@]12C[C@H](O)[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CCC2=O3882.3Semi standard non polar33892256
11-beta-Hydroxyandrosterone-3-glucuronide,2TMS,isomer #9C[C@]12C[C@H](O)[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)CC[C@@]43C)[C@@H]1CC=C2O[Si](C)(C)C3739.9Semi standard non polar33892256
11-beta-Hydroxyandrosterone-3-glucuronide,3TMS,isomer #1C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)CC[C@@]43C)[C@@H]1CCC2=O3769.7Semi standard non polar33892256
11-beta-Hydroxyandrosterone-3-glucuronide,3TMS,isomer #10C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CC=C2O[Si](C)(C)C3609.3Semi standard non polar33892256
11-beta-Hydroxyandrosterone-3-glucuronide,3TMS,isomer #11C[C@]12C[C@H](O)[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@@H]5O[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]5O)CC[C@@]43C)[C@@H]1CCC2=O3815.2Semi standard non polar33892256
11-beta-Hydroxyandrosterone-3-glucuronide,3TMS,isomer #12C[C@]12C[C@H](O)[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CCC2=O3825.9Semi standard non polar33892256
11-beta-Hydroxyandrosterone-3-glucuronide,3TMS,isomer #13C[C@]12C[C@H](O)[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)CC[C@@]43C)[C@@H]1CC=C2O[Si](C)(C)C3694.1Semi standard non polar33892256
11-beta-Hydroxyandrosterone-3-glucuronide,3TMS,isomer #14C[C@]12C[C@H](O)[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CCC2=O3857.9Semi standard non polar33892256
11-beta-Hydroxyandrosterone-3-glucuronide,3TMS,isomer #15C[C@]12C[C@H](O)[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O)CC[C@@]43C)[C@@H]1CC=C2O[Si](C)(C)C3705.0Semi standard non polar33892256
11-beta-Hydroxyandrosterone-3-glucuronide,3TMS,isomer #16C[C@]12C[C@H](O)[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CC=C2O[Si](C)(C)C3701.4Semi standard non polar33892256
11-beta-Hydroxyandrosterone-3-glucuronide,3TMS,isomer #17C[C@]12C[C@H](O)[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CCC2=O3830.2Semi standard non polar33892256
11-beta-Hydroxyandrosterone-3-glucuronide,3TMS,isomer #18C[C@]12C[C@H](O)[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)CC[C@@]43C)[C@@H]1CC=C2O[Si](C)(C)C3674.8Semi standard non polar33892256
11-beta-Hydroxyandrosterone-3-glucuronide,3TMS,isomer #19C[C@]12C[C@H](O)[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CC=C2O[Si](C)(C)C3707.8Semi standard non polar33892256
11-beta-Hydroxyandrosterone-3-glucuronide,3TMS,isomer #2C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)CC[C@@]43C)[C@@H]1CCC2=O3768.7Semi standard non polar33892256
11-beta-Hydroxyandrosterone-3-glucuronide,3TMS,isomer #20C[C@]12C[C@H](O)[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CC=C2O[Si](C)(C)C3680.8Semi standard non polar33892256
11-beta-Hydroxyandrosterone-3-glucuronide,3TMS,isomer #3C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CCC2=O3772.7Semi standard non polar33892256
11-beta-Hydroxyandrosterone-3-glucuronide,3TMS,isomer #4C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]43C)[C@@H]1CC=C2O[Si](C)(C)C3601.7Semi standard non polar33892256
11-beta-Hydroxyandrosterone-3-glucuronide,3TMS,isomer #5C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O)CC[C@@]43C)[C@@H]1CCC2=O3794.9Semi standard non polar33892256
11-beta-Hydroxyandrosterone-3-glucuronide,3TMS,isomer #6C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CCC2=O3798.5Semi standard non polar33892256
11-beta-Hydroxyandrosterone-3-glucuronide,3TMS,isomer #7C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)CC[C@@]43C)[C@@H]1CC=C2O[Si](C)(C)C3620.0Semi standard non polar33892256
11-beta-Hydroxyandrosterone-3-glucuronide,3TMS,isomer #8C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CCC2=O3800.8Semi standard non polar33892256
11-beta-Hydroxyandrosterone-3-glucuronide,3TMS,isomer #9C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)CC[C@@]43C)[C@@H]1CC=C2O[Si](C)(C)C3617.3Semi standard non polar33892256
11-beta-Hydroxyandrosterone-3-glucuronide,4TMS,isomer #1C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@@H]5O[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]5O)CC[C@@]43C)[C@@H]1CCC2=O3789.7Semi standard non polar33892256
11-beta-Hydroxyandrosterone-3-glucuronide,4TMS,isomer #10C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CC=C2O[Si](C)(C)C3627.2Semi standard non polar33892256
11-beta-Hydroxyandrosterone-3-glucuronide,4TMS,isomer #11C[C@]12C[C@H](O)[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@@H]5O[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]5O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CCC2=O3817.0Semi standard non polar33892256
11-beta-Hydroxyandrosterone-3-glucuronide,4TMS,isomer #12C[C@]12C[C@H](O)[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@@H]5O[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]5O)CC[C@@]43C)[C@@H]1CC=C2O[Si](C)(C)C3664.0Semi standard non polar33892256
11-beta-Hydroxyandrosterone-3-glucuronide,4TMS,isomer #13C[C@]12C[C@H](O)[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CC=C2O[Si](C)(C)C3654.5Semi standard non polar33892256
11-beta-Hydroxyandrosterone-3-glucuronide,4TMS,isomer #14C[C@]12C[C@H](O)[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CC=C2O[Si](C)(C)C3692.6Semi standard non polar33892256
11-beta-Hydroxyandrosterone-3-glucuronide,4TMS,isomer #15C[C@]12C[C@H](O)[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CC=C2O[Si](C)(C)C3664.4Semi standard non polar33892256
11-beta-Hydroxyandrosterone-3-glucuronide,4TMS,isomer #2C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CCC2=O3789.9Semi standard non polar33892256
11-beta-Hydroxyandrosterone-3-glucuronide,4TMS,isomer #3C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)CC[C@@]43C)[C@@H]1CC=C2O[Si](C)(C)C3606.5Semi standard non polar33892256
11-beta-Hydroxyandrosterone-3-glucuronide,4TMS,isomer #4C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CCC2=O3802.2Semi standard non polar33892256
11-beta-Hydroxyandrosterone-3-glucuronide,4TMS,isomer #5C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)CC[C@@]43C)[C@@H]1CC=C2O[Si](C)(C)C3598.2Semi standard non polar33892256
11-beta-Hydroxyandrosterone-3-glucuronide,4TMS,isomer #6C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CC=C2O[Si](C)(C)C3591.3Semi standard non polar33892256
11-beta-Hydroxyandrosterone-3-glucuronide,4TMS,isomer #7C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CCC2=O3810.9Semi standard non polar33892256
11-beta-Hydroxyandrosterone-3-glucuronide,4TMS,isomer #8C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O)CC[C@@]43C)[C@@H]1CC=C2O[Si](C)(C)C3631.9Semi standard non polar33892256
11-beta-Hydroxyandrosterone-3-glucuronide,4TMS,isomer #9C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CC=C2O[Si](C)(C)C3615.2Semi standard non polar33892256
11-beta-Hydroxyandrosterone-3-glucuronide,5TMS,isomer #1C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@@H]5O[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]5O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CCC2=O3789.1Semi standard non polar33892256
11-beta-Hydroxyandrosterone-3-glucuronide,5TMS,isomer #2C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@@H]5O[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]5O)CC[C@@]43C)[C@@H]1CC=C2O[Si](C)(C)C3604.5Semi standard non polar33892256
11-beta-Hydroxyandrosterone-3-glucuronide,5TMS,isomer #3C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CC=C2O[Si](C)(C)C3592.0Semi standard non polar33892256
11-beta-Hydroxyandrosterone-3-glucuronide,5TMS,isomer #4C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CC=C2O[Si](C)(C)C3614.1Semi standard non polar33892256
11-beta-Hydroxyandrosterone-3-glucuronide,5TMS,isomer #5C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CC=C2O[Si](C)(C)C3628.0Semi standard non polar33892256
11-beta-Hydroxyandrosterone-3-glucuronide,5TMS,isomer #6C[C@]12C[C@H](O)[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@@H]5O[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]5O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CC=C2O[Si](C)(C)C3641.9Semi standard non polar33892256
11-beta-Hydroxyandrosterone-3-glucuronide,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)O[C@H]1C[C@]2(C)C(=O)CC[C@H]2[C@@H]2CC[C@H]3C[C@H](O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)CC[C@]3(C)[C@@H]124068.1Semi standard non polar33892256
11-beta-Hydroxyandrosterone-3-glucuronide,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CCC(=O)[C@@]5(C)C[C@H](O)[C@@H]43)C2)[C@H](O)[C@H]1O4146.3Semi standard non polar33892256
11-beta-Hydroxyandrosterone-3-glucuronide,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CCC(=O)[C@@]5(C)C[C@H](O)[C@@H]43)C2)[C@@H]1O4162.7Semi standard non polar33892256
11-beta-Hydroxyandrosterone-3-glucuronide,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](C(=O)O)O[C@H]1O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CCC(=O)[C@@]4(C)C[C@H](O)[C@@H]32)C14155.3Semi standard non polar33892256
11-beta-Hydroxyandrosterone-3-glucuronide,1TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CCC(=O)[C@@]5(C)C[C@H](O)[C@@H]43)C2)[C@H](O)[C@@H](O)[C@@H]1O4144.5Semi standard non polar33892256
11-beta-Hydroxyandrosterone-3-glucuronide,1TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC1=CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C4040.5Semi standard non polar33892256
11-beta-Hydroxyandrosterone-3-glucuronide,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CCC(=O)[C@@]5(C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]43)C2)[C@H](O)[C@@H](O)[C@@H]1O4236.4Semi standard non polar33892256
11-beta-Hydroxyandrosterone-3-glucuronide,2TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CCC(=O)[C@@]5(C)C[C@H](O)[C@@H]43)C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O4328.2Semi standard non polar33892256
11-beta-Hydroxyandrosterone-3-glucuronide,2TBDMS,isomer #11CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CCC(=O)[C@@]5(C)C[C@H](O)[C@@H]43)C2)[C@@H]1O[Si](C)(C)C(C)(C)C4339.8Semi standard non polar33892256
11-beta-Hydroxyandrosterone-3-glucuronide,2TBDMS,isomer #12CC(C)(C)[Si](C)(C)OC1=CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]5O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C4211.8Semi standard non polar33892256
11-beta-Hydroxyandrosterone-3-glucuronide,2TBDMS,isomer #13CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CCC(=O)[C@@]5(C)C[C@H](O)[C@@H]43)C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O4342.5Semi standard non polar33892256
11-beta-Hydroxyandrosterone-3-glucuronide,2TBDMS,isomer #14CC(C)(C)[Si](C)(C)OC1=CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C4222.2Semi standard non polar33892256
11-beta-Hydroxyandrosterone-3-glucuronide,2TBDMS,isomer #15CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CC=C(O[Si](C)(C)C(C)(C)C)[C@@]5(C)C[C@H](O)[C@@H]43)C2)[C@H](O)[C@@H](O)[C@@H]1O4196.9Semi standard non polar33892256
11-beta-Hydroxyandrosterone-3-glucuronide,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)O[C@H]1C[C@]2(C)C(=O)CC[C@H]2[C@@H]2CC[C@H]3C[C@H](O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]4O)CC[C@]3(C)[C@@H]124244.2Semi standard non polar33892256
11-beta-Hydroxyandrosterone-3-glucuronide,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)O[C@H]1C[C@]2(C)C(=O)CC[C@H]2[C@@H]2CC[C@H]3C[C@H](O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O)CC[C@]3(C)[C@@H]124256.5Semi standard non polar33892256
11-beta-Hydroxyandrosterone-3-glucuronide,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)O[C@H]1C[C@]2(C)C(=O)CC[C@H]2[C@@H]2CC[C@H]3C[C@H](O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C(C)(C)C)CC[C@]3(C)[C@@H]124262.5Semi standard non polar33892256
11-beta-Hydroxyandrosterone-3-glucuronide,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1=CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@]12C4096.2Semi standard non polar33892256
11-beta-Hydroxyandrosterone-3-glucuronide,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CCC(=O)[C@@]5(C)C[C@H](O)[C@@H]43)C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C4326.9Semi standard non polar33892256
11-beta-Hydroxyandrosterone-3-glucuronide,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CCC(=O)[C@@]5(C)C[C@H](O)[C@@H]43)C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O4344.5Semi standard non polar33892256
11-beta-Hydroxyandrosterone-3-glucuronide,2TBDMS,isomer #8CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CCC(=O)[C@@]5(C)C[C@H](O)[C@@H]43)C2)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C4326.4Semi standard non polar33892256
11-beta-Hydroxyandrosterone-3-glucuronide,2TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC1=CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C4211.2Semi standard non polar33892256
11-beta-Hydroxyandrosterone-3-glucuronide,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CCC(=O)[C@@]5(C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]43)C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O4437.1Semi standard non polar33892256
11-beta-Hydroxyandrosterone-3-glucuronide,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC1=CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@]12C4289.9Semi standard non polar33892256
11-beta-Hydroxyandrosterone-3-glucuronide,3TBDMS,isomer #11CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CCC(=O)[C@@]5(C)C[C@H](O)[C@@H]43)C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C4520.1Semi standard non polar33892256
11-beta-Hydroxyandrosterone-3-glucuronide,3TBDMS,isomer #12CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CCC(=O)[C@@]5(C)C[C@H](O)[C@@H]43)C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C4508.5Semi standard non polar33892256
11-beta-Hydroxyandrosterone-3-glucuronide,3TBDMS,isomer #13CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CC=C(O[Si](C)(C)C(C)(C)C)[C@@]5(C)C[C@H](O)[C@@H]43)C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C4382.0Semi standard non polar33892256
11-beta-Hydroxyandrosterone-3-glucuronide,3TBDMS,isomer #14CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O)O[C@@H](O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CCC(=O)[C@@]5(C)C[C@H](O)[C@@H]43)C2)[C@@H]1O[Si](C)(C)C(C)(C)C4528.7Semi standard non polar33892256
11-beta-Hydroxyandrosterone-3-glucuronide,3TBDMS,isomer #15CC(C)(C)[Si](C)(C)OC1=CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]5O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C4383.9Semi standard non polar33892256
11-beta-Hydroxyandrosterone-3-glucuronide,3TBDMS,isomer #16CC(C)(C)[Si](C)(C)OC1=CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O[C@@H]5O[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]5O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C4371.2Semi standard non polar33892256
11-beta-Hydroxyandrosterone-3-glucuronide,3TBDMS,isomer #17CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CCC(=O)[C@@]5(C)C[C@H](O)[C@@H]43)C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O4520.5Semi standard non polar33892256
11-beta-Hydroxyandrosterone-3-glucuronide,3TBDMS,isomer #18CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CC=C(O[Si](C)(C)C(C)(C)C)[C@@]5(C)C[C@H](O)[C@@H]43)C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O4362.5Semi standard non polar33892256
11-beta-Hydroxyandrosterone-3-glucuronide,3TBDMS,isomer #19CC(C)(C)[Si](C)(C)OC1=CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]5O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C4382.5Semi standard non polar33892256
11-beta-Hydroxyandrosterone-3-glucuronide,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CCC(=O)[C@@]5(C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]43)C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O4427.8Semi standard non polar33892256
11-beta-Hydroxyandrosterone-3-glucuronide,3TBDMS,isomer #20CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CC=C(O[Si](C)(C)C(C)(C)C)[C@@]5(C)C[C@H](O)[C@@H]43)C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O4384.7Semi standard non polar33892256
11-beta-Hydroxyandrosterone-3-glucuronide,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CCC(=O)[C@@]5(C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]43)C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C4423.3Semi standard non polar33892256
11-beta-Hydroxyandrosterone-3-glucuronide,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CC=C(O[Si](C)(C)C(C)(C)C)[C@@]5(C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]43)C2)[C@H](O)[C@@H](O)[C@@H]1O4266.8Semi standard non polar33892256
11-beta-Hydroxyandrosterone-3-glucuronide,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)O[C@H]1C[C@]2(C)C(=O)CC[C@H]2[C@@H]2CC[C@H]3C[C@H](O[C@@H]4O[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]4O)CC[C@]3(C)[C@@H]124434.3Semi standard non polar33892256
11-beta-Hydroxyandrosterone-3-glucuronide,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)O[C@H]1C[C@]2(C)C(=O)CC[C@H]2[C@@H]2CC[C@H]3C[C@H](O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C(C)(C)C)CC[C@]3(C)[C@@H]124449.2Semi standard non polar33892256
11-beta-Hydroxyandrosterone-3-glucuronide,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC1=CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@]12C4282.8Semi standard non polar33892256
11-beta-Hydroxyandrosterone-3-glucuronide,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)O[C@H]1C[C@]2(C)C(=O)CC[C@H]2[C@@H]2CC[C@H]3C[C@H](O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O[Si](C)(C)C(C)(C)C)CC[C@]3(C)[C@@H]124449.2Semi standard non polar33892256
11-beta-Hydroxyandrosterone-3-glucuronide,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC1=CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]5O)CC[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@]12C4285.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 11-beta-Hydroxyandrosterone-3-glucuronide GC-MS (Non-derivatized) - 70eV, Positivesplash10-00kr-5166900000-1e212ab9bb5b79bfa95d2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 11-beta-Hydroxyandrosterone-3-glucuronide GC-MS (3 TMS) - 70eV, Positivesplash10-001i-2345309000-7c3860d535b84274d2772017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 11-beta-Hydroxyandrosterone-3-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 - 11-beta-Hydroxyandrosterone-3-glucuronide 10V, Positive-QTOFsplash10-05n0-0073900000-b4eece237d59e01b10132016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 11-beta-Hydroxyandrosterone-3-glucuronide 20V, Positive-QTOFsplash10-052r-0192100000-5fa964412c4e3d22cb072016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 11-beta-Hydroxyandrosterone-3-glucuronide 40V, Positive-QTOFsplash10-0550-1390000000-c0320d0ed217724bac532016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 11-beta-Hydroxyandrosterone-3-glucuronide 10V, Negative-QTOFsplash10-0540-1133900000-cdf889d6ecaf19ef4d632016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 11-beta-Hydroxyandrosterone-3-glucuronide 20V, Negative-QTOFsplash10-052r-2498500000-3ea01f116edd493e4bf42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 11-beta-Hydroxyandrosterone-3-glucuronide 40V, Negative-QTOFsplash10-0a4i-8279000000-a120059b6d351d0d5d712016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 11-beta-Hydroxyandrosterone-3-glucuronide 10V, Negative-QTOFsplash10-001i-0000900000-592ee55c12fde0c8dd622021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 11-beta-Hydroxyandrosterone-3-glucuronide 20V, Negative-QTOFsplash10-0a59-4104900000-dbed456c27ed5e8405382021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 11-beta-Hydroxyandrosterone-3-glucuronide 40V, Negative-QTOFsplash10-0a4i-9014300000-8d3d7c4d3ac15aa9185b2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 11-beta-Hydroxyandrosterone-3-glucuronide 10V, Positive-QTOFsplash10-001i-0000900000-259ebd1e988284252a172021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 11-beta-Hydroxyandrosterone-3-glucuronide 20V, Positive-QTOFsplash10-000i-1293600000-df3dbb4d66a0473355172021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 11-beta-Hydroxyandrosterone-3-glucuronide 40V, Positive-QTOFsplash10-0002-4927200000-949d2f07972fd55e3aec2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Membrane
Biospecimen Locations
  • Blood
  • Urine
Tissue Locations
  • Kidney
  • Liver
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableNormal
      Not Available
details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNot Available details
UrineDetected and Quantified0.17 - 0.25 umol/mmol creatinineAdult (>18 years old)MaleNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB023304
KNApSAcK IDNot Available
Chemspider ID1794
KEGG Compound IDC05643
BioCyc IDCPD-12014
BiGG ID46185
Wikipedia Link6-Hydroxymelatonin
METLIN ID7013
PubChem Compound1864
PDB IDNot Available
ChEBI ID2198
Food Biomarker OntologyNot Available
VMH ID6HOXMELATN
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 19 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.
Gene Name:
UGT2B10
Uniprot ID:
P36537
Molecular weight:
60773.485
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

Only showing the first 10 proteins. There are 19 proteins in total.