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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2006-05-22 14:17:57 UTC
Update Date2022-03-07 02:49:16 UTC
HMDB IDHMDB0002579
Secondary Accession Numbers
  • HMDB02579
Metabolite Identification
Common NameGlycochenodeoxycholic acid 3-glucuronide
DescriptionGlycochenodeoxycholic acid (GCDC)induced the mitochondrial permeability transition (MPT) in a dose-dependent manner, which was inhibited by cyclosporin A, alpha-tocopherol, beta-carotene and idebenone. GCDC stimulated reactive oxygen species generation and release of cytochrome c and apoptosis-inducing factor, which were significantly inhibited by the antioxidants, cyclosporin A, and tauroursodeoxycholic acid. mitochondrial pathways of cell death are stimulated in human hepatic mitochondria exposed to GCDC consistent with the role of mitochondrial dysfunction in the pathogenesis of cholestatic liver injury. (16056106).
Structure
Data?1582752252
Synonyms
ValueSource
Glycochenodeoxycholate 3-glucuronideGenerator
(2S,3S,4S,5R,6R)-6-{[(1S,2S,5R,7R,9R,10R,11S,15R)-14-[(2R)-4-[(carboxymethyl)-C-hydroxycarbonimidoyl]butan-2-yl]-9-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylateHMDB
Chemical FormulaC32H51NO11
Average Molecular Weight625.7474
Monoisotopic Molecular Weight625.346211479
IUPAC Name(2S,3S,4S,5R,6R)-6-{[(1S,2S,5R,7R,9R,10R,11S,15R)-14-[(2R)-4-[(carboxymethyl)carbamoyl]butan-2-yl]-9-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
Traditional Name(2S,3S,4S,5R,6R)-6-{[(1S,2S,5R,7R,9R,10R,11S,15R)-14-[(2R)-4-(carboxymethylcarbamoyl)butan-2-yl]-9-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
CAS Registry Number79254-98-1
SMILES
[H][C@@]12CCC([C@H](C)CCC(=O)NCC(O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@H](O)C[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/C32H51NO11/c1-15(4-7-22(35)33-14-23(36)37)18-5-6-19-24-20(9-11-32(18,19)3)31(2)10-8-17(12-16(31)13-21(24)34)43-30-27(40)25(38)26(39)28(44-30)29(41)42/h15-21,24-28,30,34,38-40H,4-14H2,1-3H3,(H,33,35)(H,36,37)(H,41,42)/t15-,16+,17-,18?,19+,20+,21-,24+,25+,26+,27-,28+,30-,31+,32-/m1/s1
InChI KeyABFZMYIIUREPLL-ZWDGUQLWSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as steroid glucuronide conjugates. These are sterol lipids containing a glucuronide moiety linked to the steroid skeleton.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassSteroidal glycosides
Direct ParentSteroid glucuronide conjugates
Alternative Parents
Substituents
  • Glycinated bile acid
  • Steroid-glucuronide-skeleton
  • Monohydroxy bile acid, alcohol, or derivatives
  • Hydroxy bile acid, alcohol, or derivatives
  • Bile acid, alcohol, or derivatives
  • Hydroxysteroid
  • 7-hydroxysteroid
  • O-glucuronide
  • 1-o-glucuronide
  • Glucuronic acid or derivatives
  • N-acyl-alpha-amino acid
  • N-acyl-alpha amino acid or derivatives
  • Hexose monosaccharide
  • O-glycosyl compound
  • Glycosyl compound
  • Alpha-amino acid or derivatives
  • Beta-hydroxy acid
  • Dicarboxylic acid or derivatives
  • Fatty amide
  • Fatty acyl
  • Hydroxy acid
  • Monosaccharide
  • N-acyl-amine
  • Pyran
  • Oxane
  • Cyclic alcohol
  • Secondary carboxylic acid amide
  • Carboxamide group
  • Secondary alcohol
  • Organoheterocyclic compound
  • Polyol
  • Carboxylic acid derivative
  • Carboxylic acid
  • Acetal
  • Oxacycle
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Organic oxygen compound
  • Carbonyl group
  • Alcohol
  • Organic oxide
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
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 Solubility0.072 g/LALOGPS
logP1.48ALOGPS
logP1.16ChemAxon
logS-3.9ALOGPS
pKa (Strongest Acidic)3.29ChemAxon
pKa (Strongest Basic)-0.61ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area203.08 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity154.36 m³·mol⁻¹ChemAxon
Polarizability67.52 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
DeepCCS[M-2H]-268.50630932474
DeepCCS[M+Na]+242.2230932474
AllCCS[M+H]+242.232859911
AllCCS[M+H-H2O]+241.632859911
AllCCS[M+NH4]+242.832859911
AllCCS[M+Na]+242.932859911
AllCCS[M-H]-228.232859911
AllCCS[M+Na-2H]-232.032859911
AllCCS[M+HCOO]-236.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Glycochenodeoxycholic acid 3-glucuronide[H][C@@]12CCC([C@H](C)CCC(=O)NCC(O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@H](O)C[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)=O4256.1Standard polar33892256
Glycochenodeoxycholic acid 3-glucuronide[H][C@@]12CCC([C@H](C)CCC(=O)NCC(O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@H](O)C[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)=O4648.9Standard non polar33892256
Glycochenodeoxycholic acid 3-glucuronide[H][C@@]12CCC([C@H](C)CCC(=O)NCC(O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@H](O)C[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)=O5236.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Glycochenodeoxycholic acid 3-glucuronide,1TMS,isomer #1C[C@H](CCC(=O)NCC(=O)O[Si](C)(C)C)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C[C@H]1C[C@H]3O4922.1Semi standard non polar33892256
Glycochenodeoxycholic acid 3-glucuronide,1TMS,isomer #2C[C@H](CCC(=O)NCC(=O)O)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C[C@H]1C[C@H]3O[Si](C)(C)C4867.9Semi standard non polar33892256
Glycochenodeoxycholic acid 3-glucuronide,1TMS,isomer #3C[C@H](CCC(=O)NCC(=O)O)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C[C@H]1C[C@H]3O4942.4Semi standard non polar33892256
Glycochenodeoxycholic acid 3-glucuronide,1TMS,isomer #4C[C@H](CCC(=O)NCC(=O)O)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C[C@H]1C[C@H]3O4936.6Semi standard non polar33892256
Glycochenodeoxycholic acid 3-glucuronide,1TMS,isomer #5C[C@H](CCC(=O)NCC(=O)O)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C[C@H]1C[C@H]3O4948.5Semi standard non polar33892256
Glycochenodeoxycholic acid 3-glucuronide,1TMS,isomer #6C[C@H](CCC(=O)NCC(=O)O)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C[C@H]1C[C@H]3O4904.4Semi standard non polar33892256
Glycochenodeoxycholic acid 3-glucuronide,1TMS,isomer #7C[C@H](CCC(=O)N(CC(=O)O)[Si](C)(C)C)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C[C@H]1C[C@H]3O4903.3Semi standard non polar33892256
Glycochenodeoxycholic acid 3-glucuronide,2TMS,isomer #1C[C@H](CCC(=O)NCC(=O)O[Si](C)(C)C)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C[C@H]1C[C@H]3O4825.1Semi standard non polar33892256
Glycochenodeoxycholic acid 3-glucuronide,2TMS,isomer #10C[C@H](CCC(=O)NCC(=O)O)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C4807.5Semi standard non polar33892256
Glycochenodeoxycholic acid 3-glucuronide,2TMS,isomer #11C[C@H](CCC(=O)N(CC(=O)O)[Si](C)(C)C)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C[C@H]1C[C@H]3O[Si](C)(C)C4746.3Semi standard non polar33892256
Glycochenodeoxycholic acid 3-glucuronide,2TMS,isomer #12C[C@H](CCC(=O)NCC(=O)O)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C[C@H]1C[C@H]3O4851.8Semi standard non polar33892256
Glycochenodeoxycholic acid 3-glucuronide,2TMS,isomer #13C[C@H](CCC(=O)NCC(=O)O)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C[C@H]1C[C@H]3O4871.1Semi standard non polar33892256
Glycochenodeoxycholic acid 3-glucuronide,2TMS,isomer #14C[C@H](CCC(=O)NCC(=O)O)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C[C@H]1C[C@H]3O4887.2Semi standard non polar33892256
Glycochenodeoxycholic acid 3-glucuronide,2TMS,isomer #15C[C@H](CCC(=O)N(CC(=O)O)[Si](C)(C)C)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C[C@H]1C[C@H]3O4817.6Semi standard non polar33892256
Glycochenodeoxycholic acid 3-glucuronide,2TMS,isomer #16C[C@H](CCC(=O)NCC(=O)O)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C[C@H]1C[C@H]3O4835.1Semi standard non polar33892256
Glycochenodeoxycholic acid 3-glucuronide,2TMS,isomer #17C[C@H](CCC(=O)NCC(=O)O)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C[C@H]1C[C@H]3O4881.0Semi standard non polar33892256
Glycochenodeoxycholic acid 3-glucuronide,2TMS,isomer #18C[C@H](CCC(=O)N(CC(=O)O)[Si](C)(C)C)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C[C@H]1C[C@H]3O4820.7Semi standard non polar33892256
Glycochenodeoxycholic acid 3-glucuronide,2TMS,isomer #19C[C@H](CCC(=O)NCC(=O)O)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C[C@H]1C[C@H]3O4853.5Semi standard non polar33892256
Glycochenodeoxycholic acid 3-glucuronide,2TMS,isomer #2C[C@H](CCC(=O)NCC(=O)O[Si](C)(C)C)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C[C@H]1C[C@H]3O4857.0Semi standard non polar33892256
Glycochenodeoxycholic acid 3-glucuronide,2TMS,isomer #20C[C@H](CCC(=O)N(CC(=O)O)[Si](C)(C)C)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C[C@H]1C[C@H]3O4813.9Semi standard non polar33892256
Glycochenodeoxycholic acid 3-glucuronide,2TMS,isomer #21C[C@H](CCC(=O)N(CC(=O)O)[Si](C)(C)C)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C[C@H]1C[C@H]3O4813.5Semi standard non polar33892256
Glycochenodeoxycholic acid 3-glucuronide,2TMS,isomer #3C[C@H](CCC(=O)NCC(=O)O[Si](C)(C)C)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C[C@H]1C[C@H]3O4852.8Semi standard non polar33892256
Glycochenodeoxycholic acid 3-glucuronide,2TMS,isomer #4C[C@H](CCC(=O)NCC(=O)O[Si](C)(C)C)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C[C@H]1C[C@H]3O4859.2Semi standard non polar33892256
Glycochenodeoxycholic acid 3-glucuronide,2TMS,isomer #5C[C@H](CCC(=O)NCC(=O)O[Si](C)(C)C)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C[C@H]1C[C@H]3O[Si](C)(C)C4782.9Semi standard non polar33892256
Glycochenodeoxycholic acid 3-glucuronide,2TMS,isomer #6C[C@H](CCC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C[C@H]1C[C@H]3O4833.1Semi standard non polar33892256
Glycochenodeoxycholic acid 3-glucuronide,2TMS,isomer #7C[C@H](CCC(=O)NCC(=O)O)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C[C@H]1C[C@H]3O[Si](C)(C)C4761.8Semi standard non polar33892256
Glycochenodeoxycholic acid 3-glucuronide,2TMS,isomer #8C[C@H](CCC(=O)NCC(=O)O)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C[C@H]1C[C@H]3O[Si](C)(C)C4801.5Semi standard non polar33892256
Glycochenodeoxycholic acid 3-glucuronide,2TMS,isomer #9C[C@H](CCC(=O)NCC(=O)O)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C[C@H]1C[C@H]3O[Si](C)(C)C4804.9Semi standard non polar33892256
Glycochenodeoxycholic acid 3-glucuronide,3TMS,isomer #1C[C@H](CCC(=O)NCC(=O)O[Si](C)(C)C)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C[C@H]1C[C@H]3O4781.4Semi standard non polar33892256
Glycochenodeoxycholic acid 3-glucuronide,3TMS,isomer #10C[C@H](CCC(=O)NCC(=O)O[Si](C)(C)C)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C[C@H]1C[C@H]3O4803.1Semi standard non polar33892256
Glycochenodeoxycholic acid 3-glucuronide,3TMS,isomer #11C[C@H](CCC(=O)NCC(=O)O[Si](C)(C)C)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C[C@H]1C[C@H]3O[Si](C)(C)C4725.6Semi standard non polar33892256
Glycochenodeoxycholic acid 3-glucuronide,3TMS,isomer #12C[C@H](CCC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C[C@H]1C[C@H]3O4759.6Semi standard non polar33892256
Glycochenodeoxycholic acid 3-glucuronide,3TMS,isomer #13C[C@H](CCC(=O)NCC(=O)O[Si](C)(C)C)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C4727.3Semi standard non polar33892256
Glycochenodeoxycholic acid 3-glucuronide,3TMS,isomer #14C[C@H](CCC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C[C@H]1C[C@H]3O4761.8Semi standard non polar33892256
Glycochenodeoxycholic acid 3-glucuronide,3TMS,isomer #15C[C@H](CCC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C[C@H]1C[C@H]3O[Si](C)(C)C4692.9Semi standard non polar33892256
Glycochenodeoxycholic acid 3-glucuronide,3TMS,isomer #16C[C@H](CCC(=O)NCC(=O)O)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C[C@H]1C[C@H]3O[Si](C)(C)C4735.1Semi standard non polar33892256
Glycochenodeoxycholic acid 3-glucuronide,3TMS,isomer #17C[C@H](CCC(=O)NCC(=O)O)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C[C@H]1C[C@H]3O[Si](C)(C)C4716.7Semi standard non polar33892256
Glycochenodeoxycholic acid 3-glucuronide,3TMS,isomer #18C[C@H](CCC(=O)NCC(=O)O)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C4734.2Semi standard non polar33892256
Glycochenodeoxycholic acid 3-glucuronide,3TMS,isomer #19C[C@H](CCC(=O)N(CC(=O)O)[Si](C)(C)C)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C[C@H]1C[C@H]3O[Si](C)(C)C4682.1Semi standard non polar33892256
Glycochenodeoxycholic acid 3-glucuronide,3TMS,isomer #2C[C@H](CCC(=O)NCC(=O)O[Si](C)(C)C)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C[C@H]1C[C@H]3O4761.5Semi standard non polar33892256
Glycochenodeoxycholic acid 3-glucuronide,3TMS,isomer #20C[C@H](CCC(=O)NCC(=O)O)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C[C@H]1C[C@H]3O[Si](C)(C)C4773.0Semi standard non polar33892256
Glycochenodeoxycholic acid 3-glucuronide,3TMS,isomer #21C[C@H](CCC(=O)NCC(=O)O)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C4771.3Semi standard non polar33892256
Glycochenodeoxycholic acid 3-glucuronide,3TMS,isomer #22C[C@H](CCC(=O)N(CC(=O)O)[Si](C)(C)C)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C[C@H]1C[C@H]3O[Si](C)(C)C4689.1Semi standard non polar33892256
Glycochenodeoxycholic acid 3-glucuronide,3TMS,isomer #23C[C@H](CCC(=O)NCC(=O)O)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C4780.4Semi standard non polar33892256
Glycochenodeoxycholic acid 3-glucuronide,3TMS,isomer #24C[C@H](CCC(=O)N(CC(=O)O)[Si](C)(C)C)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C[C@H]1C[C@H]3O[Si](C)(C)C4687.6Semi standard non polar33892256
Glycochenodeoxycholic acid 3-glucuronide,3TMS,isomer #25C[C@H](CCC(=O)N(CC(=O)O)[Si](C)(C)C)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C4686.4Semi standard non polar33892256
Glycochenodeoxycholic acid 3-glucuronide,3TMS,isomer #26C[C@H](CCC(=O)NCC(=O)O)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C[C@H]1C[C@H]3O4779.9Semi standard non polar33892256
Glycochenodeoxycholic acid 3-glucuronide,3TMS,isomer #27C[C@H](CCC(=O)NCC(=O)O)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C[C@H]1C[C@H]3O4801.3Semi standard non polar33892256
Glycochenodeoxycholic acid 3-glucuronide,3TMS,isomer #28C[C@H](CCC(=O)N(CC(=O)O)[Si](C)(C)C)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C[C@H]1C[C@H]3O4763.7Semi standard non polar33892256
Glycochenodeoxycholic acid 3-glucuronide,3TMS,isomer #29C[C@H](CCC(=O)NCC(=O)O)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C[C@H]1C[C@H]3O4832.8Semi standard non polar33892256
Glycochenodeoxycholic acid 3-glucuronide,3TMS,isomer #3C[C@H](CCC(=O)NCC(=O)O[Si](C)(C)C)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C[C@H]1C[C@H]3O4782.4Semi standard non polar33892256
Glycochenodeoxycholic acid 3-glucuronide,3TMS,isomer #30C[C@H](CCC(=O)N(CC(=O)O)[Si](C)(C)C)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C[C@H]1C[C@H]3O4754.7Semi standard non polar33892256
Glycochenodeoxycholic acid 3-glucuronide,3TMS,isomer #31C[C@H](CCC(=O)N(CC(=O)O)[Si](C)(C)C)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C[C@H]1C[C@H]3O4759.1Semi standard non polar33892256
Glycochenodeoxycholic acid 3-glucuronide,3TMS,isomer #32C[C@H](CCC(=O)NCC(=O)O)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C[C@H]1C[C@H]3O4806.7Semi standard non polar33892256
Glycochenodeoxycholic acid 3-glucuronide,3TMS,isomer #33C[C@H](CCC(=O)N(CC(=O)O)[Si](C)(C)C)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C[C@H]1C[C@H]3O4741.5Semi standard non polar33892256
Glycochenodeoxycholic acid 3-glucuronide,3TMS,isomer #34C[C@H](CCC(=O)N(CC(=O)O)[Si](C)(C)C)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C[C@H]1C[C@H]3O4765.8Semi standard non polar33892256
Glycochenodeoxycholic acid 3-glucuronide,3TMS,isomer #35C[C@H](CCC(=O)N(CC(=O)O)[Si](C)(C)C)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C[C@H]1C[C@H]3O4752.8Semi standard non polar33892256
Glycochenodeoxycholic acid 3-glucuronide,3TMS,isomer #4C[C@H](CCC(=O)NCC(=O)O[Si](C)(C)C)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C[C@H]1C[C@H]3O[Si](C)(C)C4696.7Semi standard non polar33892256
Glycochenodeoxycholic acid 3-glucuronide,3TMS,isomer #5C[C@H](CCC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C[C@H]1C[C@H]3O4763.5Semi standard non polar33892256
Glycochenodeoxycholic acid 3-glucuronide,3TMS,isomer #6C[C@H](CCC(=O)NCC(=O)O[Si](C)(C)C)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C[C@H]1C[C@H]3O4790.0Semi standard non polar33892256
Glycochenodeoxycholic acid 3-glucuronide,3TMS,isomer #7C[C@H](CCC(=O)NCC(=O)O[Si](C)(C)C)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C[C@H]1C[C@H]3O4800.1Semi standard non polar33892256
Glycochenodeoxycholic acid 3-glucuronide,3TMS,isomer #8C[C@H](CCC(=O)NCC(=O)O[Si](C)(C)C)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C[C@H]1C[C@H]3O[Si](C)(C)C4722.9Semi standard non polar33892256
Glycochenodeoxycholic acid 3-glucuronide,3TMS,isomer #9C[C@H](CCC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C[C@H]1C[C@H]3O4764.3Semi standard non polar33892256
Glycochenodeoxycholic acid 3-glucuronide,1TBDMS,isomer #1C[C@H](CCC(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C[C@H]1C[C@H]3O5186.3Semi standard non polar33892256
Glycochenodeoxycholic acid 3-glucuronide,1TBDMS,isomer #2C[C@H](CCC(=O)NCC(=O)O)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C[C@H]1C[C@H]3O[Si](C)(C)C(C)(C)C5077.3Semi standard non polar33892256
Glycochenodeoxycholic acid 3-glucuronide,1TBDMS,isomer #3C[C@H](CCC(=O)NCC(=O)O)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)C[C@H]1C[C@H]3O5141.7Semi standard non polar33892256
Glycochenodeoxycholic acid 3-glucuronide,1TBDMS,isomer #4C[C@H](CCC(=O)NCC(=O)O)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C[C@H]1C[C@H]3O5148.6Semi standard non polar33892256
Glycochenodeoxycholic acid 3-glucuronide,1TBDMS,isomer #5C[C@H](CCC(=O)NCC(=O)O)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3O5157.8Semi standard non polar33892256
Glycochenodeoxycholic acid 3-glucuronide,1TBDMS,isomer #6C[C@H](CCC(=O)NCC(=O)O)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C[C@H]1C[C@H]3O5151.7Semi standard non polar33892256
Glycochenodeoxycholic acid 3-glucuronide,1TBDMS,isomer #7C[C@H](CCC(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C[C@H]1C[C@H]3O5164.9Semi standard non polar33892256
Glycochenodeoxycholic acid 3-glucuronide,2TBDMS,isomer #1C[C@H](CCC(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C[C@H]1C[C@H]3O5320.0Semi standard non polar33892256
Glycochenodeoxycholic acid 3-glucuronide,2TBDMS,isomer #10C[C@H](CCC(=O)NCC(=O)O)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C(C)(C)C5237.4Semi standard non polar33892256
Glycochenodeoxycholic acid 3-glucuronide,2TBDMS,isomer #11C[C@H](CCC(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C[C@H]1C[C@H]3O[Si](C)(C)C(C)(C)C5224.5Semi standard non polar33892256
Glycochenodeoxycholic acid 3-glucuronide,2TBDMS,isomer #12C[C@H](CCC(=O)NCC(=O)O)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)C[C@H]1C[C@H]3O5309.8Semi standard non polar33892256
Glycochenodeoxycholic acid 3-glucuronide,2TBDMS,isomer #13C[C@H](CCC(=O)NCC(=O)O)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C[C@H]1C[C@H]3O5281.7Semi standard non polar33892256
Glycochenodeoxycholic acid 3-glucuronide,2TBDMS,isomer #14C[C@H](CCC(=O)NCC(=O)O)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3O5297.4Semi standard non polar33892256
Glycochenodeoxycholic acid 3-glucuronide,2TBDMS,isomer #15C[C@H](CCC(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)C[C@H]1C[C@H]3O5300.7Semi standard non polar33892256
Glycochenodeoxycholic acid 3-glucuronide,2TBDMS,isomer #16C[C@H](CCC(=O)NCC(=O)O)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C[C@H]1C[C@H]3O5291.1Semi standard non polar33892256
Glycochenodeoxycholic acid 3-glucuronide,2TBDMS,isomer #17C[C@H](CCC(=O)NCC(=O)O)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3O5301.2Semi standard non polar33892256
Glycochenodeoxycholic acid 3-glucuronide,2TBDMS,isomer #18C[C@H](CCC(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C[C@H]1C[C@H]3O5292.1Semi standard non polar33892256
Glycochenodeoxycholic acid 3-glucuronide,2TBDMS,isomer #19C[C@H](CCC(=O)NCC(=O)O)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3O5309.5Semi standard non polar33892256
Glycochenodeoxycholic acid 3-glucuronide,2TBDMS,isomer #2C[C@H](CCC(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)C[C@H]1C[C@H]3O5318.5Semi standard non polar33892256
Glycochenodeoxycholic acid 3-glucuronide,2TBDMS,isomer #20C[C@H](CCC(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3O5312.4Semi standard non polar33892256
Glycochenodeoxycholic acid 3-glucuronide,2TBDMS,isomer #21C[C@H](CCC(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C[C@H]1C[C@H]3O5306.8Semi standard non polar33892256
Glycochenodeoxycholic acid 3-glucuronide,2TBDMS,isomer #3C[C@H](CCC(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C[C@H]1C[C@H]3O5310.1Semi standard non polar33892256
Glycochenodeoxycholic acid 3-glucuronide,2TBDMS,isomer #4C[C@H](CCC(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3O5324.9Semi standard non polar33892256
Glycochenodeoxycholic acid 3-glucuronide,2TBDMS,isomer #5C[C@H](CCC(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C[C@H]1C[C@H]3O[Si](C)(C)C(C)(C)C5245.1Semi standard non polar33892256
Glycochenodeoxycholic acid 3-glucuronide,2TBDMS,isomer #6C[C@H](CCC(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C[C@H]1C[C@H]3O5316.9Semi standard non polar33892256
Glycochenodeoxycholic acid 3-glucuronide,2TBDMS,isomer #7C[C@H](CCC(=O)NCC(=O)O)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C[C@H]1C[C@H]3O[Si](C)(C)C(C)(C)C5227.9Semi standard non polar33892256
Glycochenodeoxycholic acid 3-glucuronide,2TBDMS,isomer #8C[C@H](CCC(=O)NCC(=O)O)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)C[C@H]1C[C@H]3O[Si](C)(C)C(C)(C)C5222.1Semi standard non polar33892256
Glycochenodeoxycholic acid 3-glucuronide,2TBDMS,isomer #9C[C@H](CCC(=O)NCC(=O)O)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C[C@H]1C[C@H]3O[Si](C)(C)C(C)(C)C5226.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Glycochenodeoxycholic acid 3-glucuronide GC-MS (Non-derivatized) - 70eV, Positivesplash10-053i-7273596000-74e7ecdd4f80883e26be2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glycochenodeoxycholic acid 3-glucuronide GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glycochenodeoxycholic acid 3-glucuronide GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glycochenodeoxycholic acid 3-glucuronide GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glycochenodeoxycholic acid 3-glucuronide GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glycochenodeoxycholic acid 3-glucuronide GC-MS (TMS_1_5) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glycochenodeoxycholic acid 3-glucuronide GC-MS (TMS_1_6) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glycochenodeoxycholic acid 3-glucuronide GC-MS (TMS_1_7) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glycochenodeoxycholic acid 3-glucuronide GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glycochenodeoxycholic acid 3-glucuronide GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glycochenodeoxycholic acid 3-glucuronide GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glycochenodeoxycholic acid 3-glucuronide GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glycochenodeoxycholic acid 3-glucuronide GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glycochenodeoxycholic acid 3-glucuronide GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glycochenodeoxycholic acid 3-glucuronide GC-MS (TMS_2_7) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glycochenodeoxycholic acid 3-glucuronide GC-MS (TMS_2_8) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glycochenodeoxycholic acid 3-glucuronide GC-MS (TMS_2_9) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glycochenodeoxycholic acid 3-glucuronide GC-MS (TMS_2_10) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glycochenodeoxycholic acid 3-glucuronide GC-MS (TMS_2_11) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glycochenodeoxycholic acid 3-glucuronide GC-MS (TMS_2_12) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glycochenodeoxycholic acid 3-glucuronide GC-MS (TMS_2_13) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glycochenodeoxycholic acid 3-glucuronide GC-MS (TMS_2_14) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glycochenodeoxycholic acid 3-glucuronide GC-MS (TMS_2_15) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glycochenodeoxycholic acid 3-glucuronide GC-MS (TMS_2_16) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glycochenodeoxycholic acid 3-glucuronide GC-MS (TMS_2_17) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycochenodeoxycholic acid 3-glucuronide 10V, Negative-QTOFsplash10-008a-2200978000-af0e899e0d12ebe065212016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycochenodeoxycholic acid 3-glucuronide 20V, Negative-QTOFsplash10-001j-2200921000-5149f175635371b9f1042016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycochenodeoxycholic acid 3-glucuronide 40V, Negative-QTOFsplash10-006t-9503800000-8be6e9bd043006b7f60b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycochenodeoxycholic acid 3-glucuronide 10V, Negative-QTOFsplash10-00di-0000019000-09365d27e556f52d2cfe2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycochenodeoxycholic acid 3-glucuronide 20V, Negative-QTOFsplash10-05g0-4100195000-277e4749eb12db456d872021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycochenodeoxycholic acid 3-glucuronide 40V, Negative-QTOFsplash10-05fr-9100130000-1cbae26ea9d2d9bbda942021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycochenodeoxycholic acid 3-glucuronide 10V, Positive-QTOFsplash10-05fr-9000825000-c3ec8785d86612047bbd2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycochenodeoxycholic acid 3-glucuronide 20V, Positive-QTOFsplash10-00di-9000300000-cc5c8650d38bca1e06bd2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycochenodeoxycholic acid 3-glucuronide 40V, Positive-QTOFsplash10-00di-9001100000-4c5ac1ea22c9ebbcb5e72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycochenodeoxycholic acid 3-glucuronide 10V, Positive-QTOFsplash10-056r-0000119000-ef89cea937b24ed0978b2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycochenodeoxycholic acid 3-glucuronide 20V, Positive-QTOFsplash10-08i9-1109663000-19de51d97fc00eb6d2632021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycochenodeoxycholic acid 3-glucuronide 40V, Positive-QTOFsplash10-0awc-9177230000-7cfeab4b13b698265d292021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
Biospecimen Locations
  • Blood
  • Urine
Tissue Locations
  • Kidney
  • Liver
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableNormal
      Not Available
details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal 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 IDFDB023027
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC03033
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN ID6715
PubChem Compound53477753
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 References
  1. Goto J: [Chromatographic determination of bile acids in biological fluids with sensitive and selective detection]. Yakugaku Zasshi. 1990 Nov;110(11):807-21. [PubMed:2082011 ]

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.