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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2008-09-16 08:11:16 UTC
Update Date2021-09-14 15:19:50 UTC
HMDB IDHMDB0010348
Secondary Accession Numbers
  • HMDB10348
Metabolite Identification
Common NameDehydroepiandrosterone 3-glucuronide
DescriptionDehydroepiandrosterone 3-glucuronide is a natural human metabolite of Dehydroepiandrosterone 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?1582752817
Synonyms
ValueSource
Dehydroepiandrosterone glucopyranuronosideChEBI
Dehydroisoandrosterone glucopyranuronosideChEBI
3-(Glucuronide)-(3-beta)-androst-5-en-17-oneHMDB
Dehydroepiandrosterone 3-beta-D-glucuronideHMDB
Dehydroepiandrosterone 3-glucuronosideHMDB
Chemical FormulaC25H36O8
Average Molecular Weight464.5485
Monoisotopic Molecular Weight464.241018128
IUPAC Name(2S,3S,4S,5R,6R)-6-{[(1S,2R,5S,10R,11S,15S)-2,15-dimethyl-14-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
Traditional Name(2S,3S,4S,5R,6R)-6-{[(1S,2R,5S,10R,11S,15S)-2,15-dimethyl-14-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
CAS Registry Number3331-64-4
SMILES
[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[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/C25H36O8/c1-24-9-7-13(32-23-20(29)18(27)19(28)21(33-23)22(30)31)11-12(24)3-4-14-15-5-6-17(26)25(15,2)10-8-16(14)24/h3,13-16,18-21,23,27-29H,4-11H2,1-2H3,(H,30,31)/t13-,14-,15-,16-,18-,19-,20+,21-,23+,24-,25-/m0/s1
InChI KeyGLONBVCUAVPJFV-PCDHEYSGSA-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
  • Steroid-glucuronide-skeleton
  • Androstane-skeleton
  • 17-oxosteroid
  • Oxosteroid
  • Delta-5-steroid
  • 1-o-glucuronide
  • O-glucuronide
  • Glucuronic acid or derivatives
  • Hexose monosaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Beta-hydroxy acid
  • Pyran
  • Hydroxy acid
  • Monosaccharide
  • Oxane
  • Ketone
  • Secondary alcohol
  • Monocarboxylic acid or derivatives
  • Oxacycle
  • Polyol
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organoheterocyclic compound
  • Acetal
  • Hydrocarbon derivative
  • Organic oxide
  • Carbonyl group
  • Alcohol
  • Organic oxygen compound
  • Organooxygen compound
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External Descriptors
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 Solubility0.29 g/LALOGPS
logP2.09ALOGPS
logP1.91ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)3.43ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area133.52 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity116.94 m³·mol⁻¹ChemAxon
Polarizability49.63 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-234.92430932474
DeepCCS[M+Na]+208.76230932474
AllCCS[M+H]+213.032859911
AllCCS[M+H-H2O]+211.432859911
AllCCS[M+NH4]+214.632859911
AllCCS[M+Na]+215.032859911
AllCCS[M-H]-203.432859911
AllCCS[M+Na-2H]-204.632859911
AllCCS[M+HCOO]-206.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Dehydroepiandrosterone 3-glucuronide[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@H](CC[C@]12C)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O3353.7Standard polar33892256
Dehydroepiandrosterone 3-glucuronide[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@H](CC[C@]12C)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O3723.1Standard non polar33892256
Dehydroepiandrosterone 3-glucuronide[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@H](CC[C@]12C)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O4051.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Dehydroepiandrosterone 3-glucuronide,1TMS,isomer #1C[C@]12CC[C@H]3[C@@H](CC=C4C[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=O3871.7Semi standard non polar33892256
Dehydroepiandrosterone 3-glucuronide,1TMS,isomer #2C[C@]12CC[C@H]3[C@@H](CC=C4C[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=O3894.1Semi standard non polar33892256
Dehydroepiandrosterone 3-glucuronide,1TMS,isomer #3C[C@]12CC[C@H]3[C@@H](CC=C4C[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=O3883.8Semi standard non polar33892256
Dehydroepiandrosterone 3-glucuronide,1TMS,isomer #4C[C@]12CC[C@H]3[C@@H](CC=C4C[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=O3831.8Semi standard non polar33892256
Dehydroepiandrosterone 3-glucuronide,1TMS,isomer #5C[C@]12CC[C@H]3[C@@H](CC=C4C[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)C3776.2Semi standard non polar33892256
Dehydroepiandrosterone 3-glucuronide,2TMS,isomer #1C[C@]12CC[C@H]3[C@@H](CC=C4C[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=O3848.0Semi standard non polar33892256
Dehydroepiandrosterone 3-glucuronide,2TMS,isomer #10C[C@]12CC[C@H]3[C@@H](CC=C4C[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)C3710.8Semi standard non polar33892256
Dehydroepiandrosterone 3-glucuronide,2TMS,isomer #2C[C@]12CC[C@H]3[C@@H](CC=C4C[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=O3877.9Semi standard non polar33892256
Dehydroepiandrosterone 3-glucuronide,2TMS,isomer #3C[C@]12CC[C@H]3[C@@H](CC=C4C[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=O3885.6Semi standard non polar33892256
Dehydroepiandrosterone 3-glucuronide,2TMS,isomer #4C[C@]12CC[C@H]3[C@@H](CC=C4C[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)C3735.9Semi standard non polar33892256
Dehydroepiandrosterone 3-glucuronide,2TMS,isomer #5C[C@]12CC[C@H]3[C@@H](CC=C4C[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=O3857.8Semi standard non polar33892256
Dehydroepiandrosterone 3-glucuronide,2TMS,isomer #6C[C@]12CC[C@H]3[C@@H](CC=C4C[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=O3882.9Semi standard non polar33892256
Dehydroepiandrosterone 3-glucuronide,2TMS,isomer #7C[C@]12CC[C@H]3[C@@H](CC=C4C[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)C3752.7Semi standard non polar33892256
Dehydroepiandrosterone 3-glucuronide,2TMS,isomer #8C[C@]12CC[C@H]3[C@@H](CC=C4C[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=O3845.8Semi standard non polar33892256
Dehydroepiandrosterone 3-glucuronide,2TMS,isomer #9C[C@]12CC[C@H]3[C@@H](CC=C4C[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)C3734.7Semi standard non polar33892256
Dehydroepiandrosterone 3-glucuronide,3TMS,isomer #1C[C@]12CC[C@H]3[C@@H](CC=C4C[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=O3872.8Semi standard non polar33892256
Dehydroepiandrosterone 3-glucuronide,3TMS,isomer #10C[C@]12CC[C@H]3[C@@H](CC=C4C[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)C3697.9Semi standard non polar33892256
Dehydroepiandrosterone 3-glucuronide,3TMS,isomer #2C[C@]12CC[C@H]3[C@@H](CC=C4C[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=O3877.9Semi standard non polar33892256
Dehydroepiandrosterone 3-glucuronide,3TMS,isomer #3C[C@]12CC[C@H]3[C@@H](CC=C4C[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)C3703.7Semi standard non polar33892256
Dehydroepiandrosterone 3-glucuronide,3TMS,isomer #4C[C@]12CC[C@H]3[C@@H](CC=C4C[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=O3883.3Semi standard non polar33892256
Dehydroepiandrosterone 3-glucuronide,3TMS,isomer #5C[C@]12CC[C@H]3[C@@H](CC=C4C[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)C3728.7Semi standard non polar33892256
Dehydroepiandrosterone 3-glucuronide,3TMS,isomer #6C[C@]12CC[C@H]3[C@@H](CC=C4C[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)C3729.5Semi standard non polar33892256
Dehydroepiandrosterone 3-glucuronide,3TMS,isomer #7C[C@]12CC[C@H]3[C@@H](CC=C4C[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=O3876.7Semi standard non polar33892256
Dehydroepiandrosterone 3-glucuronide,3TMS,isomer #8C[C@]12CC[C@H]3[C@@H](CC=C4C[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)C3705.8Semi standard non polar33892256
Dehydroepiandrosterone 3-glucuronide,3TMS,isomer #9C[C@]12CC[C@H]3[C@@H](CC=C4C[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)C3733.4Semi standard non polar33892256
Dehydroepiandrosterone 3-glucuronide,4TMS,isomer #1C[C@]12CC[C@H]3[C@@H](CC=C4C[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=O3873.4Semi standard non polar33892256
Dehydroepiandrosterone 3-glucuronide,4TMS,isomer #2C[C@]12CC[C@H]3[C@@H](CC=C4C[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)C3710.4Semi standard non polar33892256
Dehydroepiandrosterone 3-glucuronide,4TMS,isomer #3C[C@]12CC[C@H]3[C@@H](CC=C4C[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)C3713.1Semi standard non polar33892256
Dehydroepiandrosterone 3-glucuronide,4TMS,isomer #4C[C@]12CC[C@H]3[C@@H](CC=C4C[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)C3716.9Semi standard non polar33892256
Dehydroepiandrosterone 3-glucuronide,4TMS,isomer #5C[C@]12CC[C@H]3[C@@H](CC=C4C[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)C3716.7Semi standard non polar33892256
Dehydroepiandrosterone 3-glucuronide,5TMS,isomer #1C[C@]12CC[C@H]3[C@@H](CC=C4C[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)C3694.8Semi standard non polar33892256
Dehydroepiandrosterone 3-glucuronide,5TMS,isomer #1C[C@]12CC[C@H]3[C@@H](CC=C4C[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)C3814.1Standard non polar33892256
Dehydroepiandrosterone 3-glucuronide,5TMS,isomer #1C[C@]12CC[C@H]3[C@@H](CC=C4C[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)C4208.0Standard polar33892256
Dehydroepiandrosterone 3-glucuronide,1TBDMS,isomer #1CC(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(=CC[C@H]4[C@@H]5CCC(=O)[C@@]5(C)CC[C@@H]43)C2)[C@H](O)[C@H]1O4135.3Semi standard non polar33892256
Dehydroepiandrosterone 3-glucuronide,1TBDMS,isomer #2CC(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(=CC[C@H]4[C@@H]5CCC(=O)[C@@]5(C)CC[C@@H]43)C2)[C@@H]1O4165.7Semi standard non polar33892256
Dehydroepiandrosterone 3-glucuronide,1TBDMS,isomer #3CC(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(=CC[C@H]3[C@@H]4CCC(=O)[C@@]4(C)CC[C@@H]32)C14155.9Semi standard non polar33892256
Dehydroepiandrosterone 3-glucuronide,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5CCC(=O)[C@@]5(C)CC[C@@H]43)C2)[C@H](O)[C@@H](O)[C@@H]1O4131.5Semi standard non polar33892256
Dehydroepiandrosterone 3-glucuronide,1TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1=CC[C@H]2[C@@H]3CC=C4C[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]3CC[C@]12C4016.3Semi standard non polar33892256
Dehydroepiandrosterone 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(=CC[C@H]4[C@@H]5CCC(=O)[C@@]5(C)CC[C@@H]43)C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C4372.8Semi standard non polar33892256
Dehydroepiandrosterone 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(=CC[C@H]4[C@@H]5CC=C(O[Si](C)(C)C(C)(C)C)[C@@]5(C)CC[C@@H]43)C2)[C@H](O)[C@@H](O)[C@@H]1O4237.4Semi standard non polar33892256
Dehydroepiandrosterone 3-glucuronide,2TBDMS,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(=CC[C@H]4[C@@H]5CCC(=O)[C@@]5(C)CC[C@@H]43)C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O4385.1Semi standard non polar33892256
Dehydroepiandrosterone 3-glucuronide,2TBDMS,isomer #3CC(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(=CC[C@H]4[C@@H]5CCC(=O)[C@@]5(C)CC[C@@H]43)C2)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C4368.1Semi standard non polar33892256
Dehydroepiandrosterone 3-glucuronide,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1=CC[C@H]2[C@@H]3CC=C4C[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]3CC[C@]12C4215.0Semi standard non polar33892256
Dehydroepiandrosterone 3-glucuronide,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5CCC(=O)[C@@]5(C)CC[C@@H]43)C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O4384.6Semi standard non polar33892256
Dehydroepiandrosterone 3-glucuronide,2TBDMS,isomer #6CC(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(=CC[C@H]4[C@@H]5CCC(=O)[C@@]5(C)CC[C@@H]43)C2)[C@@H]1O[Si](C)(C)C(C)(C)C4380.9Semi standard non polar33892256
Dehydroepiandrosterone 3-glucuronide,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC1=CC[C@H]2[C@@H]3CC=C4C[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]3CC[C@]12C4229.9Semi standard non polar33892256
Dehydroepiandrosterone 3-glucuronide,2TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5CCC(=O)[C@@]5(C)CC[C@@H]43)C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O4382.8Semi standard non polar33892256
Dehydroepiandrosterone 3-glucuronide,2TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC1=CC[C@H]2[C@@H]3CC=C4C[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]3CC[C@]12C4225.8Semi standard non polar33892256
Dehydroepiandrosterone 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(=CC[C@H]4[C@@H]5CCC(=O)[C@@]5(C)CC[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)C4569.1Semi standard non polar33892256
Dehydroepiandrosterone 3-glucuronide,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5CC=C(O[Si](C)(C)C(C)(C)C)[C@@]5(C)CC[C@@H]43)C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O4420.4Semi standard non polar33892256
Dehydroepiandrosterone 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(=CC[C@H]4[C@@H]5CCC(=O)[C@@]5(C)CC[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)C4556.4Semi standard non polar33892256
Dehydroepiandrosterone 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(=CC[C@H]4[C@@H]5CC=C(O[Si](C)(C)C(C)(C)C)[C@@]5(C)CC[C@@H]43)C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C4413.2Semi standard non polar33892256
Dehydroepiandrosterone 3-glucuronide,3TBDMS,isomer #4CC(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(=CC[C@H]4[C@@H]5CCC(=O)[C@@]5(C)CC[C@@H]43)C2)[C@@H]1O[Si](C)(C)C(C)(C)C4562.5Semi standard non polar33892256
Dehydroepiandrosterone 3-glucuronide,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1=CC[C@H]2[C@@H]3CC=C4C[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]3CC[C@]12C4396.5Semi standard non polar33892256
Dehydroepiandrosterone 3-glucuronide,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC1=CC[C@H]2[C@@H]3CC=C4C[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]3CC[C@]12C4381.1Semi standard non polar33892256
Dehydroepiandrosterone 3-glucuronide,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5CCC(=O)[C@@]5(C)CC[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]1O4580.3Semi standard non polar33892256
Dehydroepiandrosterone 3-glucuronide,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5CC=C(O[Si](C)(C)C(C)(C)C)[C@@]5(C)CC[C@@H]43)C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O4415.9Semi standard non polar33892256
Dehydroepiandrosterone 3-glucuronide,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC1=CC[C@H]2[C@@H]3CC=C4C[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]3CC[C@]12C4394.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Dehydroepiandrosterone 3-glucuronide GC-MS (Non-derivatized) - 70eV, Positivesplash10-002s-6264900000-e429a8eec8c17e65edcf2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Dehydroepiandrosterone 3-glucuronide GC-MS (3 TMS) - 70eV, Positivesplash10-014i-3136119000-bf1152831f644ae654312017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Dehydroepiandrosterone 3-glucuronide GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Dehydroepiandrosterone 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 - Dehydroepiandrosterone 3-glucuronide 10V, Positive-QTOFsplash10-00rj-0190600000-5a501cb9f2f64d24a28b2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dehydroepiandrosterone 3-glucuronide 20V, Positive-QTOFsplash10-0079-0290000000-de6f2a0f1b8c12b6ab982016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dehydroepiandrosterone 3-glucuronide 40V, Positive-QTOFsplash10-00rl-0490000000-d30c89e988b3cafb1d502016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dehydroepiandrosterone 3-glucuronide 10V, Negative-QTOFsplash10-03y0-1260900000-ad0963b4f8cf5df4a6fe2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dehydroepiandrosterone 3-glucuronide 20V, Negative-QTOFsplash10-000i-1290200000-e4a4467f431a4e95469b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dehydroepiandrosterone 3-glucuronide 40V, Negative-QTOFsplash10-000i-4190000000-b0f801fe14114db9c2e42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dehydroepiandrosterone 3-glucuronide 10V, Negative-QTOFsplash10-03di-0000900000-110750f995e3b1fa4b2f2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dehydroepiandrosterone 3-glucuronide 20V, Negative-QTOFsplash10-03dr-5241900000-9ba5d03c7029e368446e2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dehydroepiandrosterone 3-glucuronide 40V, Negative-QTOFsplash10-0a4u-9043100000-450f6faddf4ea0a97b052021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dehydroepiandrosterone 3-glucuronide 10V, Positive-QTOFsplash10-014i-0000900000-f07e0b512c30719b08222021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dehydroepiandrosterone 3-glucuronide 20V, Positive-QTOFsplash10-0fka-0391400000-f20b743af3cb3d13b73c2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dehydroepiandrosterone 3-glucuronide 40V, Positive-QTOFsplash10-0a4i-2905000000-0d9c6acf46b457e218202021-09-24Wishart 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 Quantified0.0069 - 0.011 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 IDFDB027500
KNApSAcK IDNot Available
Chemspider ID413525
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound470824
PDB IDNot Available
ChEBI ID68834
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. Roux A, Xu Y, Heilier JF, Olivier MF, Ezan E, Tabet JC, Junot C: Annotation of the human adult urinary metabolome and metabolite identification using ultra high performance liquid chromatography coupled to a linear quadrupole ion trap-Orbitrap mass spectrometer. Anal Chem. 2012 Aug 7;84(15):6429-37. doi: 10.1021/ac300829f. Epub 2012 Jul 17. [PubMed:22770225 ]

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.