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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2008-09-16 08:27:00 UTC
Update Date2022-03-07 02:50:53 UTC
HMDB IDHMDB0010355
Secondary Accession Numbers
  • HMDB10355
Metabolite Identification
Common NameCholestane-3,7,12,25-tetrol-3-glucuronide
DescriptionCholestane-3,7,12,25-tetrol-3-glucuronide is a natural human metabolite of Cholestane-3,7,12,25-tetrol 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?1582752818
Synonyms
ValueSource
(3alpha,5beta,7alpha,12alpha)-7,12,25-Trihydroxycholestan-3-yl-beta-D-glucopyranosiduronic acidHMDB
(3alpha,5beta,7alpha,12alpha)-7,12,25-Trihydroxycholestan-3-yl-beta-delta-glucopyranosiduronic acidHMDB
5beta-Cholestane 3alpha,7alpha,12alpha,25-tetrol-3alpha-glucuronideHMDB
5beta-Cholestane 3alpha,7alpha,12alpha,25-tetrol-3alpha-glucuronosideHMDB
Cholestane-3,7,12,25-tetrol-3-glucuronosideHMDB
5-CTGUHMDB
5 beta-Cholestane 3 alpha,7 alpha,12 alpha,25-tetrol-3 alpha-glucuronideHMDB
Chemical FormulaC33H56O10
Average Molecular Weight612.7917
Monoisotopic Molecular Weight612.387348012
IUPAC Name(2S,3S,4R,5R,6R)-6-{[(2S,14R,15R,16R)-9,16-dihydroxy-14-[(2R)-6-hydroxy-6-methylheptan-2-yl]-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,4R,5R,6R)-6-{[(2S,14R,15R,16R)-9,16-dihydroxy-14-[(2R)-6-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
CAS Registry Number77172-80-6
SMILES
[H][C@@]1(CCC2C3C(O)CC4CC(CC[C@]4(C)C3C[C@@H](O)[C@]12C)O[C@@H]1O[C@@H]([C@@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](C)CCCC(C)(C)O
InChI Identifier
InChI=1S/C33H56O10/c1-16(7-6-11-31(2,3)41)19-8-9-20-24-21(15-23(35)33(19,20)5)32(4)12-10-18(13-17(32)14-22(24)34)42-30-27(38)25(36)26(37)28(43-30)29(39)40/h16-28,30,34-38,41H,6-15H2,1-5H3,(H,39,40)/t16-,17?,18?,19-,20?,21?,22?,23-,24?,25-,26+,27-,28+,30-,32+,33-/m1/s1
InChI KeyFHOADKVSESICIH-YQDZQFSMSA-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
  • Diterpene glycoside
  • Steroid-glucuronide-skeleton
  • Cholesterol
  • Cholestane-skeleton
  • 25-hydroxysteroid
  • Diterpenoid
  • Hydroxysteroid
  • 7-hydroxysteroid
  • 12-hydroxysteroid
  • Terpene glycoside
  • 1-o-glucuronide
  • O-glucuronide
  • Glucuronic acid or derivatives
  • Glycosyl compound
  • O-glycosyl compound
  • Beta-hydroxy acid
  • Monosaccharide
  • Hydroxy acid
  • Pyran
  • Oxane
  • Cyclic alcohol
  • Tertiary alcohol
  • Secondary alcohol
  • Polyol
  • Organoheterocyclic compound
  • Acetal
  • Oxacycle
  • Carboxylic acid
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Alcohol
  • Organic oxide
  • Organic oxygen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Organooxygen 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 Solubility0.094 g/LALOGPS
logP2.03ALOGPS
logP2.06ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)3.47ChemAxon
pKa (Strongest Basic)-0.15ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area177.14 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity156.99 m³·mol⁻¹ChemAxon
Polarizability69.44 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]-260.17330932474
DeepCCS[M+Na]+233.94930932474
AllCCS[M+H]+241.932859911
AllCCS[M+H-H2O]+241.232859911
AllCCS[M+NH4]+242.632859911
AllCCS[M+Na]+242.832859911
AllCCS[M-H]-227.232859911
AllCCS[M+Na-2H]-231.332859911
AllCCS[M+HCOO]-236.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Cholestane-3,7,12,25-tetrol-3-glucuronide[H][C@@]1(CCC2C3C(O)CC4CC(CC[C@]4(C)C3C[C@@H](O)[C@]12C)O[C@@H]1O[C@@H]([C@@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](C)CCCC(C)(C)O3521.8Standard polar33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide[H][C@@]1(CCC2C3C(O)CC4CC(CC[C@]4(C)C3C[C@@H](O)[C@]12C)O[C@@H]1O[C@@H]([C@@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](C)CCCC(C)(C)O4500.8Standard non polar33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide[H][C@@]1(CCC2C3C(O)CC4CC(CC[C@]4(C)C3C[C@@H](O)[C@]12C)O[C@@H]1O[C@@H]([C@@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](C)CCCC(C)(C)O4835.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Cholestane-3,7,12,25-tetrol-3-glucuronide,1TMS,isomer #1C[C@H](CCCC(C)(C)O)[C@H]1CCC2C3C(O[Si](C)(C)C)CC4CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]5O)CC[C@]4(C)C3C[C@@H](O)[C@@]21C4600.5Semi standard non polar33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,1TMS,isomer #2C[C@H](CCCC(C)(C)O)[C@H]1CCC2C3C(O)CC4CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]5O)CC[C@]4(C)C3C[C@@H](O[Si](C)(C)C)[C@@]21C4594.0Semi standard non polar33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,1TMS,isomer #3C[C@H](CCCC(C)(C)O)[C@H]1CCC2C3C(O)CC4CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H]5O)CC[C@]4(C)C3C[C@@H](O)[C@@]21C4677.1Semi standard non polar33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,1TMS,isomer #4C[C@H](CCCC(C)(C)O)[C@H]1CCC2C3C(O)CC4CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H]5O)CC[C@]4(C)C3C[C@@H](O)[C@@]21C4677.2Semi standard non polar33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,1TMS,isomer #5C[C@H](CCCC(C)(C)O)[C@H]1CCC2C3C(O)CC4CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]5O[Si](C)(C)C)CC[C@]4(C)C3C[C@@H](O)[C@@]21C4689.1Semi standard non polar33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,1TMS,isomer #6C[C@H](CCCC(C)(C)O)[C@H]1CCC2C3C(O)CC4CC(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@@H](O)[C@H]5O)CC[C@]4(C)C3C[C@@H](O)[C@@]21C4669.8Semi standard non polar33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,1TMS,isomer #7C[C@H](CCCC(C)(C)O[Si](C)(C)C)[C@H]1CCC2C3C(O)CC4CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]5O)CC[C@]4(C)C3C[C@@H](O)[C@@]21C4846.9Semi standard non polar33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,2TMS,isomer #1C[C@H](CCCC(C)(C)O[Si](C)(C)C)[C@H]1CCC2C3C(O[Si](C)(C)C)CC4CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]5O)CC[C@]4(C)C3C[C@@H](O)[C@@]21C4663.8Semi standard non polar33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,2TMS,isomer #10C[C@H](CCCC(C)(C)O)[C@H]1CCC2C3C(O)CC4CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H]5O)CC[C@]4(C)C3C[C@@H](O[Si](C)(C)C)[C@@]21C4473.2Semi standard non polar33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,2TMS,isomer #11C[C@H](CCCC(C)(C)O)[C@H]1CCC2C3C(O)CC4CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]5O[Si](C)(C)C)CC[C@]4(C)C3C[C@@H](O[Si](C)(C)C)[C@@]21C4488.4Semi standard non polar33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,2TMS,isomer #12C[C@H](CCCC(C)(C)O[Si](C)(C)C)[C@H]1CCC2C3C(O)CC4CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H]5O)CC[C@]4(C)C3C[C@@H](O)[C@@]21C4731.5Semi standard non polar33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,2TMS,isomer #13C[C@H](CCCC(C)(C)O)[C@H]1CCC2C3C(O)CC4CC(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@]4(C)C3C[C@@H](O)[C@@]21C4569.4Semi standard non polar33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,2TMS,isomer #14C[C@H](CCCC(C)(C)O)[C@H]1CCC2C3C(O)CC4CC(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@]4(C)C3C[C@@H](O)[C@@]21C4570.3Semi standard non polar33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,2TMS,isomer #15C[C@H](CCCC(C)(C)O)[C@H]1CCC2C3C(O)CC4CC(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@]4(C)C3C[C@@H](O)[C@@]21C4579.0Semi standard non polar33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,2TMS,isomer #16C[C@H](CCCC(C)(C)O[Si](C)(C)C)[C@H]1CCC2C3C(O)CC4CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H]5O)CC[C@]4(C)C3C[C@@H](O)[C@@]21C4731.8Semi standard non polar33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,2TMS,isomer #17C[C@H](CCCC(C)(C)O)[C@H]1CCC2C3C(O)CC4CC(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@]4(C)C3C[C@@H](O)[C@@]21C4548.6Semi standard non polar33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,2TMS,isomer #18C[C@H](CCCC(C)(C)O)[C@H]1CCC2C3C(O)CC4CC(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@]4(C)C3C[C@@H](O)[C@@]21C4583.6Semi standard non polar33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,2TMS,isomer #19C[C@H](CCCC(C)(C)O[Si](C)(C)C)[C@H]1CCC2C3C(O)CC4CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]5O[Si](C)(C)C)CC[C@]4(C)C3C[C@@H](O)[C@@]21C4752.0Semi standard non polar33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,2TMS,isomer #2C[C@H](CCCC(C)(C)O)[C@H]1CCC2C3C(O[Si](C)(C)C)CC4CC(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@@H](O)[C@H]5O)CC[C@]4(C)C3C[C@@H](O)[C@@]21C4466.6Semi standard non polar33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,2TMS,isomer #20C[C@H](CCCC(C)(C)O)[C@H]1CCC2C3C(O)CC4CC(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@]4(C)C3C[C@@H](O)[C@@]21C4573.8Semi standard non polar33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,2TMS,isomer #21C[C@H](CCCC(C)(C)O[Si](C)(C)C)[C@H]1CCC2C3C(O)CC4CC(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@@H](O)[C@H]5O)CC[C@]4(C)C3C[C@@H](O)[C@@]21C4718.7Semi standard non polar33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,2TMS,isomer #3C[C@H](CCCC(C)(C)O)[C@H]1CCC2C3C(O[Si](C)(C)C)CC4CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H]5O)CC[C@]4(C)C3C[C@@H](O)[C@@]21C4455.4Semi standard non polar33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,2TMS,isomer #4C[C@H](CCCC(C)(C)O)[C@H]1CCC2C3C(O[Si](C)(C)C)CC4CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H]5O)CC[C@]4(C)C3C[C@@H](O)[C@@]21C4462.4Semi standard non polar33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,2TMS,isomer #5C[C@H](CCCC(C)(C)O)[C@H]1CCC2C3C(O[Si](C)(C)C)CC4CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]5O[Si](C)(C)C)CC[C@]4(C)C3C[C@@H](O)[C@@]21C4472.5Semi standard non polar33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,2TMS,isomer #6C[C@H](CCCC(C)(C)O)[C@H]1CCC2C3C(O[Si](C)(C)C)CC4CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]5O)CC[C@]4(C)C3C[C@@H](O[Si](C)(C)C)[C@@]21C4434.7Semi standard non polar33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,2TMS,isomer #7C[C@H](CCCC(C)(C)O[Si](C)(C)C)[C@H]1CCC2C3C(O)CC4CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]5O)CC[C@]4(C)C3C[C@@H](O[Si](C)(C)C)[C@@]21C4656.8Semi standard non polar33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,2TMS,isomer #8C[C@H](CCCC(C)(C)O)[C@H]1CCC2C3C(O)CC4CC(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@@H](O)[C@H]5O)CC[C@]4(C)C3C[C@@H](O[Si](C)(C)C)[C@@]21C4472.1Semi standard non polar33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,2TMS,isomer #9C[C@H](CCCC(C)(C)O)[C@H]1CCC2C3C(O)CC4CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H]5O)CC[C@]4(C)C3C[C@@H](O[Si](C)(C)C)[C@@]21C4475.4Semi standard non polar33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,3TMS,isomer #1C[C@H](CCCC(C)(C)O[Si](C)(C)C)[C@H]1CCC2C3C(O[Si](C)(C)C)CC4CC(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@@H](O)[C@H]5O)CC[C@]4(C)C3C[C@@H](O)[C@@]21C4517.7Semi standard non polar33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,3TMS,isomer #10C[C@H](CCCC(C)(C)O)[C@H]1CCC2C3C(O[Si](C)(C)C)CC4CC(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@]4(C)C3C[C@@H](O)[C@@]21C4352.3Semi standard non polar33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,3TMS,isomer #11C[C@H](CCCC(C)(C)O)[C@H]1CCC2C3C(O[Si](C)(C)C)CC4CC(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@]4(C)C3C[C@@H](O)[C@@]21C4361.6Semi standard non polar33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,3TMS,isomer #12C[C@H](CCCC(C)(C)O)[C@H]1CCC2C3C(O[Si](C)(C)C)CC4CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H]5O)CC[C@]4(C)C3C[C@@H](O[Si](C)(C)C)[C@@]21C4326.7Semi standard non polar33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,3TMS,isomer #13C[C@H](CCCC(C)(C)O)[C@H]1CCC2C3C(O[Si](C)(C)C)CC4CC(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@]4(C)C3C[C@@H](O)[C@@]21C4367.1Semi standard non polar33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,3TMS,isomer #14C[C@H](CCCC(C)(C)O)[C@H]1CCC2C3C(O[Si](C)(C)C)CC4CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H]5O)CC[C@]4(C)C3C[C@@H](O[Si](C)(C)C)[C@@]21C4322.1Semi standard non polar33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,3TMS,isomer #15C[C@H](CCCC(C)(C)O)[C@H]1CCC2C3C(O[Si](C)(C)C)CC4CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]5O[Si](C)(C)C)CC[C@]4(C)C3C[C@@H](O[Si](C)(C)C)[C@@]21C4324.7Semi standard non polar33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,3TMS,isomer #16C[C@H](CCCC(C)(C)O[Si](C)(C)C)[C@H]1CCC2C3C(O)CC4CC(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@@H](O)[C@H]5O)CC[C@]4(C)C3C[C@@H](O[Si](C)(C)C)[C@@]21C4531.9Semi standard non polar33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,3TMS,isomer #17C[C@H](CCCC(C)(C)O[Si](C)(C)C)[C@H]1CCC2C3C(O)CC4CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H]5O)CC[C@]4(C)C3C[C@@H](O[Si](C)(C)C)[C@@]21C4542.3Semi standard non polar33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,3TMS,isomer #18C[C@H](CCCC(C)(C)O[Si](C)(C)C)[C@H]1CCC2C3C(O)CC4CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H]5O)CC[C@]4(C)C3C[C@@H](O[Si](C)(C)C)[C@@]21C4538.3Semi standard non polar33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,3TMS,isomer #19C[C@H](CCCC(C)(C)O[Si](C)(C)C)[C@H]1CCC2C3C(O)CC4CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]5O[Si](C)(C)C)CC[C@]4(C)C3C[C@@H](O[Si](C)(C)C)[C@@]21C4545.6Semi standard non polar33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,3TMS,isomer #2C[C@H](CCCC(C)(C)O[Si](C)(C)C)[C@H]1CCC2C3C(O[Si](C)(C)C)CC4CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H]5O)CC[C@]4(C)C3C[C@@H](O)[C@@]21C4525.2Semi standard non polar33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,3TMS,isomer #20C[C@H](CCCC(C)(C)O)[C@H]1CCC2C3C(O)CC4CC(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@]4(C)C3C[C@@H](O[Si](C)(C)C)[C@@]21C4376.5Semi standard non polar33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,3TMS,isomer #21C[C@H](CCCC(C)(C)O)[C@H]1CCC2C3C(O)CC4CC(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@]4(C)C3C[C@@H](O[Si](C)(C)C)[C@@]21C4362.9Semi standard non polar33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,3TMS,isomer #22C[C@H](CCCC(C)(C)O)[C@H]1CCC2C3C(O)CC4CC(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@]4(C)C3C[C@@H](O[Si](C)(C)C)[C@@]21C4377.9Semi standard non polar33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,3TMS,isomer #23C[C@H](CCCC(C)(C)O)[C@H]1CCC2C3C(O)CC4CC(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@]4(C)C3C[C@@H](O[Si](C)(C)C)[C@@]21C4375.4Semi standard non polar33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,3TMS,isomer #24C[C@H](CCCC(C)(C)O)[C@H]1CCC2C3C(O)CC4CC(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@]4(C)C3C[C@@H](O[Si](C)(C)C)[C@@]21C4384.5Semi standard non polar33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,3TMS,isomer #25C[C@H](CCCC(C)(C)O)[C@H]1CCC2C3C(O)CC4CC(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@]4(C)C3C[C@@H](O[Si](C)(C)C)[C@@]21C4387.9Semi standard non polar33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,3TMS,isomer #26C[C@H](CCCC(C)(C)O[Si](C)(C)C)[C@H]1CCC2C3C(O)CC4CC(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@]4(C)C3C[C@@H](O)[C@@]21C4628.9Semi standard non polar33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,3TMS,isomer #27C[C@H](CCCC(C)(C)O[Si](C)(C)C)[C@H]1CCC2C3C(O)CC4CC(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@]4(C)C3C[C@@H](O)[C@@]21C4630.3Semi standard non polar33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,3TMS,isomer #28C[C@H](CCCC(C)(C)O[Si](C)(C)C)[C@H]1CCC2C3C(O)CC4CC(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@]4(C)C3C[C@@H](O)[C@@]21C4637.8Semi standard non polar33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,3TMS,isomer #29C[C@H](CCCC(C)(C)O)[C@H]1CCC2C3C(O)CC4CC(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@]4(C)C3C[C@@H](O)[C@@]21C4460.8Semi standard non polar33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,3TMS,isomer #3C[C@H](CCCC(C)(C)O[Si](C)(C)C)[C@H]1CCC2C3C(O[Si](C)(C)C)CC4CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H]5O)CC[C@]4(C)C3C[C@@H](O)[C@@]21C4526.1Semi standard non polar33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,3TMS,isomer #30C[C@H](CCCC(C)(C)O)[C@H]1CCC2C3C(O)CC4CC(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@]4(C)C3C[C@@H](O)[C@@]21C4477.2Semi standard non polar33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,3TMS,isomer #31C[C@H](CCCC(C)(C)O)[C@H]1CCC2C3C(O)CC4CC(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@]4(C)C3C[C@@H](O)[C@@]21C4495.0Semi standard non polar33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,3TMS,isomer #32C[C@H](CCCC(C)(C)O[Si](C)(C)C)[C@H]1CCC2C3C(O)CC4CC(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@]4(C)C3C[C@@H](O)[C@@]21C4605.8Semi standard non polar33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,3TMS,isomer #33C[C@H](CCCC(C)(C)O[Si](C)(C)C)[C@H]1CCC2C3C(O)CC4CC(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@]4(C)C3C[C@@H](O)[C@@]21C4645.7Semi standard non polar33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,3TMS,isomer #34C[C@H](CCCC(C)(C)O)[C@H]1CCC2C3C(O)CC4CC(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@]4(C)C3C[C@@H](O)[C@@]21C4474.8Semi standard non polar33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,3TMS,isomer #35C[C@H](CCCC(C)(C)O[Si](C)(C)C)[C@H]1CCC2C3C(O)CC4CC(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@]4(C)C3C[C@@H](O)[C@@]21C4635.3Semi standard non polar33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,3TMS,isomer #4C[C@H](CCCC(C)(C)O[Si](C)(C)C)[C@H]1CCC2C3C(O[Si](C)(C)C)CC4CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]5O[Si](C)(C)C)CC[C@]4(C)C3C[C@@H](O)[C@@]21C4533.7Semi standard non polar33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,3TMS,isomer #5C[C@H](CCCC(C)(C)O[Si](C)(C)C)[C@H]1CCC2C3C(O[Si](C)(C)C)CC4CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]5O)CC[C@]4(C)C3C[C@@H](O[Si](C)(C)C)[C@@]21C4504.7Semi standard non polar33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,3TMS,isomer #6C[C@H](CCCC(C)(C)O)[C@H]1CCC2C3C(O[Si](C)(C)C)CC4CC(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@]4(C)C3C[C@@H](O)[C@@]21C4354.2Semi standard non polar33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,3TMS,isomer #7C[C@H](CCCC(C)(C)O)[C@H]1CCC2C3C(O[Si](C)(C)C)CC4CC(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@]4(C)C3C[C@@H](O)[C@@]21C4341.3Semi standard non polar33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,3TMS,isomer #8C[C@H](CCCC(C)(C)O)[C@H]1CCC2C3C(O[Si](C)(C)C)CC4CC(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@]4(C)C3C[C@@H](O)[C@@]21C4351.6Semi standard non polar33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,3TMS,isomer #9C[C@H](CCCC(C)(C)O)[C@H]1CCC2C3C(O[Si](C)(C)C)CC4CC(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@@H](O)[C@H]5O)CC[C@]4(C)C3C[C@@H](O[Si](C)(C)C)[C@@]21C4322.0Semi standard non polar33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,1TBDMS,isomer #1C[C@H](CCCC(C)(C)O)[C@H]1CCC2C3C(O[Si](C)(C)C(C)(C)C)CC4CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]5O)CC[C@]4(C)C3C[C@@H](O)[C@@]21C4840.6Semi standard non polar33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,1TBDMS,isomer #2C[C@H](CCCC(C)(C)O)[C@H]1CCC2C3C(O)CC4CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]5O)CC[C@]4(C)C3C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@]21C4820.4Semi standard non polar33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,1TBDMS,isomer #3C[C@H](CCCC(C)(C)O)[C@H]1CCC2C3C(O)CC4CC(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)C3C[C@@H](O)[C@@]21C4903.3Semi standard non polar33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,1TBDMS,isomer #4C[C@H](CCCC(C)(C)O)[C@H]1CCC2C3C(O)CC4CC(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)C3C[C@@H](O)[C@@]21C4913.4Semi standard non polar33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,1TBDMS,isomer #5C[C@H](CCCC(C)(C)O)[C@H]1CCC2C3C(O)CC4CC(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)C3C[C@@H](O)[C@@]21C4925.5Semi standard non polar33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,1TBDMS,isomer #6C[C@H](CCCC(C)(C)O)[C@H]1CCC2C3C(O)CC4CC(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H](O)[C@H]5O)CC[C@]4(C)C3C[C@@H](O)[C@@]21C4919.9Semi standard non polar33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,1TBDMS,isomer #7C[C@H](CCCC(C)(C)O[Si](C)(C)C(C)(C)C)[C@H]1CCC2C3C(O)CC4CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]5O)CC[C@]4(C)C3C[C@@H](O)[C@@]21C5072.8Semi standard non polar33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,2TBDMS,isomer #1C[C@H](CCCC(C)(C)O[Si](C)(C)C(C)(C)C)[C@H]1CCC2C3C(O[Si](C)(C)C(C)(C)C)CC4CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]5O)CC[C@]4(C)C3C[C@@H](O)[C@@]21C5118.9Semi standard non polar33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,2TBDMS,isomer #10C[C@H](CCCC(C)(C)O)[C@H]1CCC2C3C(O)CC4CC(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)C3C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@]21C4931.5Semi standard non polar33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,2TBDMS,isomer #11C[C@H](CCCC(C)(C)O)[C@H]1CCC2C3C(O)CC4CC(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)C3C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@]21C4959.2Semi standard non polar33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,2TBDMS,isomer #12C[C@H](CCCC(C)(C)O[Si](C)(C)C(C)(C)C)[C@H]1CCC2C3C(O)CC4CC(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)C3C[C@@H](O)[C@@]21C5167.6Semi standard non polar33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,2TBDMS,isomer #13C[C@H](CCCC(C)(C)O)[C@H]1CCC2C3C(O)CC4CC(O[C@@H]5O[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]5O)CC[C@]4(C)C3C[C@@H](O)[C@@]21C5053.6Semi standard non polar33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,2TBDMS,isomer #14C[C@H](CCCC(C)(C)O)[C@H]1CCC2C3C(O)CC4CC(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)C3C[C@@H](O)[C@@]21C5033.9Semi standard non polar33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,2TBDMS,isomer #15C[C@H](CCCC(C)(C)O)[C@H]1CCC2C3C(O)CC4CC(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)C3C[C@@H](O)[C@@]21C5051.4Semi standard non polar33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,2TBDMS,isomer #16C[C@H](CCCC(C)(C)O[Si](C)(C)C(C)(C)C)[C@H]1CCC2C3C(O)CC4CC(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)C3C[C@@H](O)[C@@]21C5171.8Semi standard non polar33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,2TBDMS,isomer #17C[C@H](CCCC(C)(C)O)[C@H]1CCC2C3C(O)CC4CC(O[C@@H]5O[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]5O)CC[C@]4(C)C3C[C@@H](O)[C@@]21C5034.0Semi standard non polar33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,2TBDMS,isomer #18C[C@H](CCCC(C)(C)O)[C@H]1CCC2C3C(O)CC4CC(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)C3C[C@@H](O)[C@@]21C5051.2Semi standard non polar33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,2TBDMS,isomer #19C[C@H](CCCC(C)(C)O[Si](C)(C)C(C)(C)C)[C@H]1CCC2C3C(O)CC4CC(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)C3C[C@@H](O)[C@@]21C5196.5Semi standard non polar33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,2TBDMS,isomer #2C[C@H](CCCC(C)(C)O)[C@H]1CCC2C3C(O[Si](C)(C)C(C)(C)C)CC4CC(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H](O)[C@H]5O)CC[C@]4(C)C3C[C@@H](O)[C@@]21C4948.9Semi standard non polar33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,2TBDMS,isomer #20C[C@H](CCCC(C)(C)O)[C@H]1CCC2C3C(O)CC4CC(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H](O)[C@H]5O[Si](C)(C)C(C)(C)C)CC[C@]4(C)C3C[C@@H](O)[C@@]21C5066.8Semi standard non polar33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,2TBDMS,isomer #21C[C@H](CCCC(C)(C)O[Si](C)(C)C(C)(C)C)[C@H]1CCC2C3C(O)CC4CC(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H](O)[C@H]5O)CC[C@]4(C)C3C[C@@H](O)[C@@]21C5176.4Semi standard non polar33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,2TBDMS,isomer #3C[C@H](CCCC(C)(C)O)[C@H]1CCC2C3C(O[Si](C)(C)C(C)(C)C)CC4CC(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)C3C[C@@H](O)[C@@]21C4926.7Semi standard non polar33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,2TBDMS,isomer #4C[C@H](CCCC(C)(C)O)[C@H]1CCC2C3C(O[Si](C)(C)C(C)(C)C)CC4CC(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)C3C[C@@H](O)[C@@]21C4927.7Semi standard non polar33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,2TBDMS,isomer #5C[C@H](CCCC(C)(C)O)[C@H]1CCC2C3C(O[Si](C)(C)C(C)(C)C)CC4CC(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)C3C[C@@H](O)[C@@]21C4953.9Semi standard non polar33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,2TBDMS,isomer #6C[C@H](CCCC(C)(C)O)[C@H]1CCC2C3C(O[Si](C)(C)C(C)(C)C)CC4CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]5O)CC[C@]4(C)C3C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@]21C4902.5Semi standard non polar33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,2TBDMS,isomer #7C[C@H](CCCC(C)(C)O[Si](C)(C)C(C)(C)C)[C@H]1CCC2C3C(O)CC4CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]5O)CC[C@]4(C)C3C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@]21C5095.2Semi standard non polar33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,2TBDMS,isomer #8C[C@H](CCCC(C)(C)O)[C@H]1CCC2C3C(O)CC4CC(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H](O)[C@H]5O)CC[C@]4(C)C3C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@]21C4951.5Semi standard non polar33892256
Cholestane-3,7,12,25-tetrol-3-glucuronide,2TBDMS,isomer #9C[C@H](CCCC(C)(C)O)[C@H]1CCC2C3C(O)CC4CC(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)C3C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@]21C4935.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Cholestane-3,7,12,25-tetrol-3-glucuronide GC-MS (Non-derivatized) - 70eV, Positivesplash10-00kk-4032190000-332bb02f3770878466cf2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cholestane-3,7,12,25-tetrol-3-glucuronide GC-MS (1 TMS) - 70eV, Positivesplash10-014i-4243219000-81ae19dbda62ae0d43292017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cholestane-3,7,12,25-tetrol-3-glucuronide GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cholestane-3,7,12,25-tetrol-3-glucuronide GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cholestane-3,7,12,25-tetrol-3-glucuronide GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cholestane-3,7,12,25-tetrol-3-glucuronide GC-MS (TMS_1_5) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cholestane-3,7,12,25-tetrol-3-glucuronide GC-MS (TMS_1_6) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cholestane-3,7,12,25-tetrol-3-glucuronide GC-MS (TMS_1_7) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cholestane-3,7,12,25-tetrol-3-glucuronide GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cholestane-3,7,12,25-tetrol-3-glucuronide GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cholestane-3,7,12,25-tetrol-3-glucuronide GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cholestane-3,7,12,25-tetrol-3-glucuronide GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cholestane-3,7,12,25-tetrol-3-glucuronide GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cholestane-3,7,12,25-tetrol-3-glucuronide GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cholestane-3,7,12,25-tetrol-3-glucuronide GC-MS (TMS_2_7) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cholestane-3,7,12,25-tetrol-3-glucuronide GC-MS (TMS_2_8) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cholestane-3,7,12,25-tetrol-3-glucuronide GC-MS (TMS_2_9) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cholestane-3,7,12,25-tetrol-3-glucuronide GC-MS (TMS_2_10) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cholestane-3,7,12,25-tetrol-3-glucuronide GC-MS (TMS_2_11) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cholestane-3,7,12,25-tetrol-3-glucuronide GC-MS (TMS_2_12) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cholestane-3,7,12,25-tetrol-3-glucuronide GC-MS (TMS_2_13) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cholestane-3,7,12,25-tetrol-3-glucuronide GC-MS (TMS_2_14) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cholestane-3,7,12,25-tetrol-3-glucuronide GC-MS (TMS_2_15) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cholestane-3,7,12,25-tetrol-3-glucuronide GC-MS (TMS_2_16) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cholestane-3,7,12,25-tetrol-3-glucuronide GC-MS (TMS_2_17) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cholestane-3,7,12,25-tetrol-3-glucuronide 10V, Positive-QTOFsplash10-00os-0000690000-ba11905a46be8471870e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cholestane-3,7,12,25-tetrol-3-glucuronide 20V, Positive-QTOFsplash10-014i-0001920000-c39e04a3540df4cbe2602016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cholestane-3,7,12,25-tetrol-3-glucuronide 40V, Positive-QTOFsplash10-014i-1206910000-88201d8c823a37f42f552016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cholestane-3,7,12,25-tetrol-3-glucuronide 10V, Negative-QTOFsplash10-02t9-1200985000-9f9a56f8fbd1fbf67e312016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cholestane-3,7,12,25-tetrol-3-glucuronide 20V, Negative-QTOFsplash10-014r-1200930000-8ad96c22f50f1ef87eab2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cholestane-3,7,12,25-tetrol-3-glucuronide 40V, Negative-QTOFsplash10-014r-3100900000-eba30a69b7fc4f2541bd2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cholestane-3,7,12,25-tetrol-3-glucuronide 10V, Negative-QTOFsplash10-03di-0000029000-cfb525d26a7f75aad09b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cholestane-3,7,12,25-tetrol-3-glucuronide 20V, Negative-QTOFsplash10-03di-8300597000-597f72f0bd05f1e07bd72021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cholestane-3,7,12,25-tetrol-3-glucuronide 40V, Negative-QTOFsplash10-0a4i-9100221000-392683f388986f7aeb742021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cholestane-3,7,12,25-tetrol-3-glucuronide 10V, Positive-QTOFsplash10-002b-0000190000-3189fa28f3099dbb5aad2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cholestane-3,7,12,25-tetrol-3-glucuronide 20V, Positive-QTOFsplash10-0wmi-7442932000-4712b74c5c29a0bd2e852021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cholestane-3,7,12,25-tetrol-3-glucuronide 40V, Positive-QTOFsplash10-0693-9622300000-70a4f225cf788d58debb2021-09-22Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
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 IDFDB027507
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC03033
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound42622727
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.