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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-06-15 18:06:18 UTC
Update Date2021-09-14 15:44:57 UTC
HMDB IDHMDB0060622
Secondary Accession Numbers
  • HMDB60622
Metabolite Identification
Common NameEndoxifen O-glucuronide
DescriptionEndoxifen O-glucuronide belongs to the class of organic compounds known as stilbene glycosides. Stilbene glycosides are compounds structurally characterized by the presence of a carbohydrate moiety glycosidically linked to the stilbene skeleton. Endoxifen O-glucuronide is a very strong basic compound (based on its pKa). Endoxifen O-glucuronide is a metabolite of tamoxifen. endoxifen O-glucuronide and uridine 5'-diphosphate can be biosynthesized from endoxifen and uridine diphosphate glucuronic acid through the action of the enzyme UDP-glucuronosyltransferase 1-10. In humans, endoxifen O-glucuronide is involved in tamoxifen action pathway. Tamoxifen is an antagonist of the estrogen receptor in breast tissue via its active metabolite, hydroxytamoxifen. In other tissues such as the endometrium, it behaves as an agonist, and thus may be characterized as a mixed agonist/antagonist. Tamoxifen is the usual endocrine therapy for hormone receptor-positive breast cancer in pre-menopausal women, and is also a standard in post-menopausal women although aromatase inhibitors are also frequently used in that setting.
Structure
Data?1563866083
SynonymsNot Available
Chemical FormulaC31H37NO8
Average Molecular Weight551.6274
Monoisotopic Molecular Weight551.251917165
IUPAC Name3,4,5-trihydroxy-6-[4-(1-{4-[2-(methylamino)ethoxy]phenyl}-2-phenylbutyl)phenoxy]oxane-2-carboxylic acid
Traditional Name3,4,5-trihydroxy-6-[4-(1-{4-[2-(methylamino)ethoxy]phenyl}-2-phenylbutyl)phenoxy]oxane-2-carboxylic acid
CAS Registry NumberNot Available
SMILES
CCC(C(C1=CC=C(OCCNC)C=C1)C1=CC=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=C1)C1=CC=CC=C1
InChI Identifier
InChI=1S/C31H37NO8/c1-3-24(19-7-5-4-6-8-19)25(20-9-13-22(14-10-20)38-18-17-32-2)21-11-15-23(16-12-21)39-31-28(35)26(33)27(34)29(40-31)30(36)37/h4-16,24-29,31-35H,3,17-18H2,1-2H3,(H,36,37)
InChI KeyPWUOWFLVEJOLMS-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as stilbene glycosides. Stilbene glycosides are compounds structurally characterized by the presence of a carbohydrate moiety glycosidically linked to the stilbene skeleton.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassStilbenes
Sub ClassStilbene glycosides
Direct ParentStilbene glycosides
Alternative Parents
Substituents
  • Stilbene glycoside
  • Fatty acyl glycoside
  • Fatty acyl glycoside of mono- or disaccharide
  • Phenolic glycoside
  • 1-o-glucuronide
  • O-glucuronide
  • Glucuronic acid or derivatives
  • Diphenylmethane
  • Alkyl glycoside
  • Glycosyl compound
  • O-glycosyl compound
  • Phenylpropane
  • Phenoxy compound
  • Phenol ether
  • Alkyl aryl ether
  • Beta-hydroxy acid
  • Monosaccharide
  • Hydroxy acid
  • Fatty acyl
  • Pyran
  • Monocyclic benzene moiety
  • Oxane
  • Benzenoid
  • Amino acid
  • Secondary alcohol
  • Amino acid or derivatives
  • Oxacycle
  • Organoheterocyclic compound
  • Secondary amine
  • Carboxylic acid derivative
  • Carboxylic acid
  • Secondary aliphatic amine
  • Polyol
  • Ether
  • Acetal
  • Monocarboxylic acid or derivatives
  • Organic oxide
  • Amine
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Alcohol
  • Hydrocarbon derivative
  • Carbonyl group
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location

Process

Naturally occurring process

Physical Properties
StateNot Available
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 Solubility0.014 g/LALOGPS
logP3.41ALOGPS
logP1.42ChemAxon
logS-4.6ALOGPS
pKa (Strongest Acidic)2.96ChemAxon
pKa (Strongest Basic)9.52ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area137.71 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity147.37 m³·mol⁻¹ChemAxon
Polarizability59.8 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+228.29931661259
DarkChem[M-H]-225.58331661259
DeepCCS[M+H]+217.99430932474
DeepCCS[M-H]-215.59930932474
DeepCCS[M-2H]-248.48430932474
DeepCCS[M+Na]+224.17830932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Endoxifen O-glucuronideCCC(C(C1=CC=C(OCCNC)C=C1)C1=CC=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=C1)C1=CC=CC=C14790.7Standard polar33892256
Endoxifen O-glucuronideCCC(C(C1=CC=C(OCCNC)C=C1)C1=CC=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=C1)C1=CC=CC=C14416.4Standard non polar33892256
Endoxifen O-glucuronideCCC(C(C1=CC=C(OCCNC)C=C1)C1=CC=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=C1)C1=CC=CC=C14541.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Endoxifen O-glucuronide,1TMS,isomer #1CCC(C1=CC=CC=C1)C(C1=CC=C(OCCNC)C=C1)C1=CC=C(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O)C2O)C=C14417.6Semi standard non polar33892256
Endoxifen O-glucuronide,1TMS,isomer #2CCC(C1=CC=CC=C1)C(C1=CC=C(OCCNC)C=C1)C1=CC=C(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C)C2O)C=C14443.5Semi standard non polar33892256
Endoxifen O-glucuronide,1TMS,isomer #3CCC(C1=CC=CC=C1)C(C1=CC=C(OCCNC)C=C1)C1=CC=C(OC2OC(C(=O)O)C(O)C(O)C2O[Si](C)(C)C)C=C14455.4Semi standard non polar33892256
Endoxifen O-glucuronide,1TMS,isomer #4CCC(C1=CC=CC=C1)C(C1=CC=C(OCCNC)C=C1)C1=CC=C(OC2OC(C(=O)O[Si](C)(C)C)C(O)C(O)C2O)C=C14401.1Semi standard non polar33892256
Endoxifen O-glucuronide,1TMS,isomer #5CCC(C1=CC=CC=C1)C(C1=CC=C(OCCN(C)[Si](C)(C)C)C=C1)C1=CC=C(OC2OC(C(=O)O)C(O)C(O)C2O)C=C14580.0Semi standard non polar33892256
Endoxifen O-glucuronide,2TMS,isomer #1CCC(C1=CC=CC=C1)C(C1=CC=C(OCCNC)C=C1)C1=CC=C(OC2OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C=C14312.5Semi standard non polar33892256
Endoxifen O-glucuronide,2TMS,isomer #10CCC(C1=CC=CC=C1)C(C1=CC=C(OCCN(C)[Si](C)(C)C)C=C1)C1=CC=C(OC2OC(C(=O)O[Si](C)(C)C)C(O)C(O)C2O)C=C14401.0Semi standard non polar33892256
Endoxifen O-glucuronide,2TMS,isomer #2CCC(C1=CC=CC=C1)C(C1=CC=C(OCCNC)C=C1)C1=CC=C(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C14349.8Semi standard non polar33892256
Endoxifen O-glucuronide,2TMS,isomer #3CCC(C1=CC=CC=C1)C(C1=CC=C(OCCNC)C=C1)C1=CC=C(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C14357.5Semi standard non polar33892256
Endoxifen O-glucuronide,2TMS,isomer #4CCC(C1=CC=CC=C1)C(C1=CC=C(OCCN(C)[Si](C)(C)C)C=C1)C1=CC=C(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O)C2O)C=C14452.4Semi standard non polar33892256
Endoxifen O-glucuronide,2TMS,isomer #5CCC(C1=CC=CC=C1)C(C1=CC=C(OCCNC)C=C1)C1=CC=C(OC2OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C=C14347.2Semi standard non polar33892256
Endoxifen O-glucuronide,2TMS,isomer #6CCC(C1=CC=CC=C1)C(C1=CC=C(OCCNC)C=C1)C1=CC=C(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C14356.0Semi standard non polar33892256
Endoxifen O-glucuronide,2TMS,isomer #7CCC(C1=CC=CC=C1)C(C1=CC=C(OCCN(C)[Si](C)(C)C)C=C1)C1=CC=C(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C)C2O)C=C14480.9Semi standard non polar33892256
Endoxifen O-glucuronide,2TMS,isomer #8CCC(C1=CC=CC=C1)C(C1=CC=C(OCCNC)C=C1)C1=CC=C(OC2OC(C(=O)O[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C=C14354.4Semi standard non polar33892256
Endoxifen O-glucuronide,2TMS,isomer #9CCC(C1=CC=CC=C1)C(C1=CC=C(OCCN(C)[Si](C)(C)C)C=C1)C1=CC=C(OC2OC(C(=O)O)C(O)C(O)C2O[Si](C)(C)C)C=C14488.7Semi standard non polar33892256
Endoxifen O-glucuronide,3TMS,isomer #1CCC(C1=CC=CC=C1)C(C1=CC=C(OCCNC)C=C1)C1=CC=C(OC2OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C14280.7Semi standard non polar33892256
Endoxifen O-glucuronide,3TMS,isomer #10CCC(C1=CC=CC=C1)C(C1=CC=C(OCCN(C)[Si](C)(C)C)C=C1)C1=CC=C(OC2OC(C(=O)O[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C=C14393.1Semi standard non polar33892256
Endoxifen O-glucuronide,3TMS,isomer #2CCC(C1=CC=CC=C1)C(C1=CC=C(OCCNC)C=C1)C1=CC=C(OC2OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C14309.0Semi standard non polar33892256
Endoxifen O-glucuronide,3TMS,isomer #3CCC(C1=CC=CC=C1)C(C1=CC=C(OCCN(C)[Si](C)(C)C)C=C1)C1=CC=C(OC2OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C=C14345.7Semi standard non polar33892256
Endoxifen O-glucuronide,3TMS,isomer #4CCC(C1=CC=CC=C1)C(C1=CC=C(OCCNC)C=C1)C1=CC=C(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C14314.7Semi standard non polar33892256
Endoxifen O-glucuronide,3TMS,isomer #5CCC(C1=CC=CC=C1)C(C1=CC=C(OCCN(C)[Si](C)(C)C)C=C1)C1=CC=C(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C14438.0Semi standard non polar33892256
Endoxifen O-glucuronide,3TMS,isomer #6CCC(C1=CC=CC=C1)C(C1=CC=C(OCCN(C)[Si](C)(C)C)C=C1)C1=CC=C(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C14440.4Semi standard non polar33892256
Endoxifen O-glucuronide,3TMS,isomer #7CCC(C1=CC=CC=C1)C(C1=CC=C(OCCNC)C=C1)C1=CC=C(OC2OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C14287.5Semi standard non polar33892256
Endoxifen O-glucuronide,3TMS,isomer #8CCC(C1=CC=CC=C1)C(C1=CC=C(OCCN(C)[Si](C)(C)C)C=C1)C1=CC=C(OC2OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C=C14382.3Semi standard non polar33892256
Endoxifen O-glucuronide,3TMS,isomer #9CCC(C1=CC=CC=C1)C(C1=CC=C(OCCN(C)[Si](C)(C)C)C=C1)C1=CC=C(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C14434.8Semi standard non polar33892256
Endoxifen O-glucuronide,4TMS,isomer #1CCC(C1=CC=CC=C1)C(C1=CC=C(OCCNC)C=C1)C1=CC=C(OC2OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C14271.7Semi standard non polar33892256
Endoxifen O-glucuronide,4TMS,isomer #2CCC(C1=CC=CC=C1)C(C1=CC=C(OCCN(C)[Si](C)(C)C)C=C1)C1=CC=C(OC2OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C14349.0Semi standard non polar33892256
Endoxifen O-glucuronide,4TMS,isomer #3CCC(C1=CC=CC=C1)C(C1=CC=C(OCCN(C)[Si](C)(C)C)C=C1)C1=CC=C(OC2OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C14380.2Semi standard non polar33892256
Endoxifen O-glucuronide,4TMS,isomer #4CCC(C1=CC=CC=C1)C(C1=CC=C(OCCN(C)[Si](C)(C)C)C=C1)C1=CC=C(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C14430.1Semi standard non polar33892256
Endoxifen O-glucuronide,4TMS,isomer #5CCC(C1=CC=CC=C1)C(C1=CC=C(OCCN(C)[Si](C)(C)C)C=C1)C1=CC=C(OC2OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C14355.4Semi standard non polar33892256
Endoxifen O-glucuronide,1TBDMS,isomer #1CCC(C1=CC=CC=C1)C(C1=CC=C(OCCNC)C=C1)C1=CC=C(OC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C14652.5Semi standard non polar33892256
Endoxifen O-glucuronide,1TBDMS,isomer #2CCC(C1=CC=CC=C1)C(C1=CC=C(OCCNC)C=C1)C1=CC=C(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C14682.0Semi standard non polar33892256
Endoxifen O-glucuronide,1TBDMS,isomer #3CCC(C1=CC=CC=C1)C(C1=CC=C(OCCNC)C=C1)C1=CC=C(OC2OC(C(=O)O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C14694.1Semi standard non polar33892256
Endoxifen O-glucuronide,1TBDMS,isomer #4CCC(C1=CC=CC=C1)C(C1=CC=C(OCCNC)C=C1)C1=CC=C(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C=C14616.5Semi standard non polar33892256
Endoxifen O-glucuronide,1TBDMS,isomer #5CCC(C1=CC=CC=C1)C(C1=CC=C(OCCN(C)[Si](C)(C)C(C)(C)C)C=C1)C1=CC=C(OC2OC(C(=O)O)C(O)C(O)C2O)C=C14818.6Semi standard non polar33892256
Endoxifen O-glucuronide,2TBDMS,isomer #1CCC(C1=CC=CC=C1)C(C1=CC=C(OCCNC)C=C1)C1=CC=C(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C14731.3Semi standard non polar33892256
Endoxifen O-glucuronide,2TBDMS,isomer #10CCC(C1=CC=CC=C1)C(C1=CC=C(OCCN(C)[Si](C)(C)C(C)(C)C)C=C1)C1=CC=C(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C=C14889.3Semi standard non polar33892256
Endoxifen O-glucuronide,2TBDMS,isomer #2CCC(C1=CC=CC=C1)C(C1=CC=C(OCCNC)C=C1)C1=CC=C(OC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C=C14769.9Semi standard non polar33892256
Endoxifen O-glucuronide,2TBDMS,isomer #3CCC(C1=CC=CC=C1)C(C1=CC=C(OCCNC)C=C1)C1=CC=C(OC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C=C14783.4Semi standard non polar33892256
Endoxifen O-glucuronide,2TBDMS,isomer #4CCC(C1=CC=CC=C1)C(C1=CC=C(OCCN(C)[Si](C)(C)C(C)(C)C)C=C1)C1=CC=C(OC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C14912.2Semi standard non polar33892256
Endoxifen O-glucuronide,2TBDMS,isomer #5CCC(C1=CC=CC=C1)C(C1=CC=C(OCCNC)C=C1)C1=CC=C(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C14760.9Semi standard non polar33892256
Endoxifen O-glucuronide,2TBDMS,isomer #6CCC(C1=CC=CC=C1)C(C1=CC=C(OCCNC)C=C1)C1=CC=C(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C14785.9Semi standard non polar33892256
Endoxifen O-glucuronide,2TBDMS,isomer #7CCC(C1=CC=CC=C1)C(C1=CC=C(OCCN(C)[Si](C)(C)C(C)(C)C)C=C1)C1=CC=C(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C14949.7Semi standard non polar33892256
Endoxifen O-glucuronide,2TBDMS,isomer #8CCC(C1=CC=CC=C1)C(C1=CC=C(OCCNC)C=C1)C1=CC=C(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C14766.7Semi standard non polar33892256
Endoxifen O-glucuronide,2TBDMS,isomer #9CCC(C1=CC=CC=C1)C(C1=CC=C(OCCN(C)[Si](C)(C)C(C)(C)C)C=C1)C1=CC=C(OC2OC(C(=O)O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C14959.1Semi standard non polar33892256
Endoxifen O-glucuronide,3TBDMS,isomer #1CCC(C1=CC=CC=C1)C(C1=CC=C(OCCNC)C=C1)C1=CC=C(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C=C14883.1Semi standard non polar33892256
Endoxifen O-glucuronide,3TBDMS,isomer #10CCC(C1=CC=CC=C1)C(C1=CC=C(OCCN(C)[Si](C)(C)C(C)(C)C)C=C1)C1=CC=C(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C15057.4Semi standard non polar33892256
Endoxifen O-glucuronide,3TBDMS,isomer #2CCC(C1=CC=CC=C1)C(C1=CC=C(OCCNC)C=C1)C1=CC=C(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C=C14919.6Semi standard non polar33892256
Endoxifen O-glucuronide,3TBDMS,isomer #3CCC(C1=CC=CC=C1)C(C1=CC=C(OCCN(C)[Si](C)(C)C(C)(C)C)C=C1)C1=CC=C(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C15023.6Semi standard non polar33892256
Endoxifen O-glucuronide,3TBDMS,isomer #4CCC(C1=CC=CC=C1)C(C1=CC=C(OCCNC)C=C1)C1=CC=C(OC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C14920.7Semi standard non polar33892256
Endoxifen O-glucuronide,3TBDMS,isomer #5CCC(C1=CC=CC=C1)C(C1=CC=C(OCCN(C)[Si](C)(C)C(C)(C)C)C=C1)C1=CC=C(OC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C=C15081.7Semi standard non polar33892256
Endoxifen O-glucuronide,3TBDMS,isomer #6CCC(C1=CC=CC=C1)C(C1=CC=C(OCCN(C)[Si](C)(C)C(C)(C)C)C=C1)C1=CC=C(OC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C=C15083.4Semi standard non polar33892256
Endoxifen O-glucuronide,3TBDMS,isomer #7CCC(C1=CC=CC=C1)C(C1=CC=C(OCCNC)C=C1)C1=CC=C(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C14893.3Semi standard non polar33892256
Endoxifen O-glucuronide,3TBDMS,isomer #8CCC(C1=CC=CC=C1)C(C1=CC=C(OCCN(C)[Si](C)(C)C(C)(C)C)C=C1)C1=CC=C(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C15042.4Semi standard non polar33892256
Endoxifen O-glucuronide,3TBDMS,isomer #9CCC(C1=CC=CC=C1)C(C1=CC=C(OCCN(C)[Si](C)(C)C(C)(C)C)C=C1)C1=CC=C(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C15091.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Endoxifen O-glucuronide GC-MS (Non-derivatized) - 70eV, Positivesplash10-00l6-9400330000-c1b0da782e3540fcdc832017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Endoxifen O-glucuronide GC-MS (2 TMS) - 70eV, Positivesplash10-016u-9810076000-3a1ec646dcf38741c3ab2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Endoxifen O-glucuronide GC-MS ("Endoxifen O-glucuronide,1TMS,#1" TMS) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Endoxifen O-glucuronide GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Endoxifen O-glucuronide GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Endoxifen O-glucuronide GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Endoxifen O-glucuronide GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Endoxifen O-glucuronide GC-MS (TMS_1_5) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Endoxifen O-glucuronide GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Endoxifen O-glucuronide GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Endoxifen O-glucuronide GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Endoxifen O-glucuronide GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Endoxifen O-glucuronide GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Endoxifen O-glucuronide GC-MS (TMS_2_7) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Endoxifen O-glucuronide GC-MS (TMS_2_8) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Endoxifen O-glucuronide GC-MS (TMS_2_9) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Endoxifen O-glucuronide GC-MS (TMS_2_10) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Endoxifen O-glucuronide GC-MS (TMS_3_1) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Endoxifen O-glucuronide GC-MS (TMS_3_2) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Endoxifen O-glucuronide GC-MS (TMS_3_3) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Endoxifen O-glucuronide GC-MS (TMS_3_4) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Endoxifen O-glucuronide GC-MS (TMS_3_5) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Endoxifen O-glucuronide GC-MS (TMS_3_6) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Endoxifen O-glucuronide GC-MS (TMS_3_7) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Endoxifen O-glucuronide GC-MS (TMS_3_8) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Endoxifen O-glucuronide 10V, Positive-QTOFsplash10-0ke9-2009080000-9bfcc4aeaef6f24237142017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Endoxifen O-glucuronide 20V, Positive-QTOFsplash10-0a6r-4129000000-0a69078724463df9c3122017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Endoxifen O-glucuronide 40V, Positive-QTOFsplash10-0a4i-7119000000-9ff8350081e4eed31c2e2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Endoxifen O-glucuronide 10V, Negative-QTOFsplash10-0uk9-2205290000-5df5cd2556560ab551312017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Endoxifen O-glucuronide 20V, Negative-QTOFsplash10-00di-2109320000-a020281fa6e3e2f7ac3f2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Endoxifen O-glucuronide 40V, Negative-QTOFsplash10-00xr-3109000000-96128b8bba6c955394492017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Endoxifen O-glucuronide 10V, Positive-QTOFsplash10-0udi-0000090000-29945bb1f0816f0a4fb22021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Endoxifen O-glucuronide 20V, Positive-QTOFsplash10-0ufr-3112490000-63fb09dab7673b2bf4842021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Endoxifen O-glucuronide 40V, Positive-QTOFsplash10-0a4i-6291410000-fd95142e0cda5f0012272021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Endoxifen O-glucuronide 10V, Negative-QTOFsplash10-0udi-0000190000-8801a3b955a8ef06f83b2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Endoxifen O-glucuronide 20V, Negative-QTOFsplash10-0fdo-9408770000-7c242d89814828d547502021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Endoxifen O-glucuronide 40V, Negative-QTOFsplash10-014l-3119120000-2234c98647807c339a7a2021-10-12Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
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 IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131769920
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