Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-07-22 19:52:20 UTC
Update Date2021-09-14 15:39:01 UTC
HMDB IDHMDB0061170
Secondary Accession Numbers
  • HMDB61170
Metabolite Identification
Common NameNorfluoxetine glucuronide
DescriptionNorfluoxetine glucuronide is a metabolite of fluoxetine. Fluoxetine (also known by the tradenames Prozac, Sarafem, Fontex, among others) is an antidepressant of the selective serotonin reuptake inhibitor (SSRI) class. Fluoxetine was first documented in 1974 by scientists from Eli Lilly and Company. It was presented to the U.S. Food and Drug Administration in February 1977, with Eli Lilly receiving final approval to market the drug in December 1987. Fluoxetine went off-patent in August 2001 (Wikipedia).
Structure
Data?1563866154
SynonymsNot Available
Chemical FormulaC22H24F3NO7
Average Molecular Weight471.429
Monoisotopic Molecular Weight471.150486606
IUPAC Name(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-({3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl}amino)oxane-2-carboxylic acid
Traditional Name(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-({3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl}amino)oxane-2-carboxylic acid
CAS Registry Number96735-72-7
SMILES
O[C@@H]1[C@@H](O)[C@H](NCCC(OC2=CC=C(C=C2)C(F)(F)F)C2=CC=CC=C2)O[C@@H]([C@H]1O)C(O)=O
InChI Identifier
InChI=1S/C22H24F3NO7/c23-22(24,25)13-6-8-14(9-7-13)32-15(12-4-2-1-3-5-12)10-11-26-20-18(29)16(27)17(28)19(33-20)21(30)31/h1-9,15-20,26-29H,10-11H2,(H,30,31)/t15?,16-,17-,18+,19-,20+/m0/s1
InChI KeyGXZQMXPRYAFVRG-OJRVOLPLSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as n-glucuronides. These are glucuronides in which the aglycone is linked to the carbohydrate unit through a N-glycosidic bond.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentN-glucuronides
Alternative Parents
Substituents
  • N-glucuronide
  • 1-n-glucuronide
  • Glycosyl compound
  • N-glycosyl compound
  • Trifluoromethylbenzene
  • Phenoxy compound
  • Phenol ether
  • Alkyl aryl ether
  • Beta-hydroxy acid
  • Monocyclic benzene moiety
  • Hydroxy acid
  • Benzenoid
  • Monosaccharide
  • Pyran
  • Oxane
  • Hemiaminal
  • Secondary alcohol
  • Carboxylic acid derivative
  • Carboxylic acid
  • Ether
  • Oxacycle
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Polyol
  • Hydrocarbon derivative
  • Alkyl fluoride
  • Organohalogen compound
  • Organofluoride
  • Carbonyl group
  • Organic oxide
  • Alkyl halide
  • Alcohol
  • Amine
  • Organic nitrogen compound
  • Organopnictogen compound
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Process
RoleNot Available
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 Solubility0.17 g/LALOGPS
logP1.59ALOGPS
logP-0.39ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)2.99ChemAxon
pKa (Strongest Basic)7.56ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area128.48 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity107.9 m³·mol⁻¹ChemAxon
Polarizability43.32 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+200.15730932474
DeepCCS[M-H]-197.76130932474
DeepCCS[M-2H]-230.68330932474
DeepCCS[M+Na]+206.24230932474
AllCCS[M+H]+206.132859911
AllCCS[M+H-H2O]+204.132859911
AllCCS[M+NH4]+208.032859911
AllCCS[M+Na]+208.532859911
AllCCS[M-H]-199.632859911
AllCCS[M+Na-2H]-200.232859911
AllCCS[M+HCOO]-201.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Norfluoxetine glucuronideO[C@@H]1[C@@H](O)[C@H](NCCC(OC2=CC=C(C=C2)C(F)(F)F)C2=CC=CC=C2)O[C@@H]([C@H]1O)C(O)=O4060.7Standard polar33892256
Norfluoxetine glucuronideO[C@@H]1[C@@H](O)[C@H](NCCC(OC2=CC=C(C=C2)C(F)(F)F)C2=CC=CC=C2)O[C@@H]([C@H]1O)C(O)=O3283.1Standard non polar33892256
Norfluoxetine glucuronideO[C@@H]1[C@@H](O)[C@H](NCCC(OC2=CC=C(C=C2)C(F)(F)F)C2=CC=CC=C2)O[C@@H]([C@H]1O)C(O)=O3314.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Norfluoxetine glucuronide,1TMS,isomer #1C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](NCCC(OC2=CC=C(C(F)(F)F)C=C2)C2=CC=CC=C2)[C@@H]1O3060.4Semi standard non polar33892256
Norfluoxetine glucuronide,1TMS,isomer #2C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](C(=O)O)O[C@H]1NCCC(OC1=CC=C(C(F)(F)F)C=C1)C1=CC=CC=C13051.8Semi standard non polar33892256
Norfluoxetine glucuronide,1TMS,isomer #3C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](NCCC(OC2=CC=C(C(F)(F)F)C=C2)C2=CC=CC=C2)[C@H](O)[C@H]1O3054.3Semi standard non polar33892256
Norfluoxetine glucuronide,1TMS,isomer #4C[Si](C)(C)OC(=O)[C@H]1O[C@@H](NCCC(OC2=CC=C(C(F)(F)F)C=C2)C2=CC=CC=C2)[C@H](O)[C@@H](O)[C@@H]1O3060.7Semi standard non polar33892256
Norfluoxetine glucuronide,1TMS,isomer #5C[Si](C)(C)N(CCC(OC1=CC=C(C(F)(F)F)C=C1)C1=CC=CC=C1)[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O3074.9Semi standard non polar33892256
Norfluoxetine glucuronide,2TMS,isomer #1C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](NCCC(OC2=CC=C(C(F)(F)F)C=C2)C2=CC=CC=C2)[C@H](O)[C@H]1O[Si](C)(C)C3077.4Semi standard non polar33892256
Norfluoxetine glucuronide,2TMS,isomer #10C[Si](C)(C)OC(=O)[C@H]1O[C@@H](N(CCC(OC2=CC=C(C(F)(F)F)C=C2)C2=CC=CC=C2)[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O3097.1Semi standard non polar33892256
Norfluoxetine glucuronide,2TMS,isomer #2C[Si](C)(C)OC(=O)[C@H]1O[C@@H](NCCC(OC2=CC=C(C(F)(F)F)C=C2)C2=CC=CC=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O3074.8Semi standard non polar33892256
Norfluoxetine glucuronide,2TMS,isomer #3C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](NCCC(OC2=CC=C(C(F)(F)F)C=C2)C2=CC=CC=C2)[C@@H]1O[Si](C)(C)C3054.3Semi standard non polar33892256
Norfluoxetine glucuronide,2TMS,isomer #4C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](N(CCC(OC2=CC=C(C(F)(F)F)C=C2)C2=CC=CC=C2)[Si](C)(C)C)[C@@H]1O3096.5Semi standard non polar33892256
Norfluoxetine glucuronide,2TMS,isomer #5C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](NCCC(OC2=CC=C(C(F)(F)F)C=C2)C2=CC=CC=C2)[C@H](O[Si](C)(C)C)[C@H]1O3064.1Semi standard non polar33892256
Norfluoxetine glucuronide,2TMS,isomer #6C[Si](C)(C)OC(=O)[C@H]1O[C@@H](NCCC(OC2=CC=C(C(F)(F)F)C=C2)C2=CC=CC=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O3068.4Semi standard non polar33892256
Norfluoxetine glucuronide,2TMS,isomer #7C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](C(=O)O)O[C@H]1N(CCC(OC1=CC=C(C(F)(F)F)C=C1)C1=CC=CC=C1)[Si](C)(C)C3109.9Semi standard non polar33892256
Norfluoxetine glucuronide,2TMS,isomer #8C[Si](C)(C)OC(=O)[C@H]1O[C@@H](NCCC(OC2=CC=C(C(F)(F)F)C=C2)C2=CC=CC=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C3078.2Semi standard non polar33892256
Norfluoxetine glucuronide,2TMS,isomer #9C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](N(CCC(OC2=CC=C(C(F)(F)F)C=C2)C2=CC=CC=C2)[Si](C)(C)C)[C@H](O)[C@H]1O3094.8Semi standard non polar33892256
Norfluoxetine glucuronide,3TMS,isomer #1C[Si](C)(C)OC(=O)[C@H]1O[C@@H](NCCC(OC2=CC=C(C(F)(F)F)C=C2)C2=CC=CC=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C3096.0Semi standard non polar33892256
Norfluoxetine glucuronide,3TMS,isomer #10C[Si](C)(C)OC(=O)[C@H]1O[C@@H](N(CCC(OC2=CC=C(C(F)(F)F)C=C2)C2=CC=CC=C2)[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C3130.6Semi standard non polar33892256
Norfluoxetine glucuronide,3TMS,isomer #2C[Si](C)(C)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](C(=O)O)O[C@@H](NCCC(OC2=CC=C(C(F)(F)F)C=C2)C2=CC=CC=C2)[C@@H]1O[Si](C)(C)C3088.6Semi standard non polar33892256
Norfluoxetine glucuronide,3TMS,isomer #3C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](N(CCC(OC2=CC=C(C(F)(F)F)C=C2)C2=CC=CC=C2)[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C3128.2Semi standard non polar33892256
Norfluoxetine glucuronide,3TMS,isomer #4C[Si](C)(C)OC(=O)[C@H]1O[C@@H](NCCC(OC2=CC=C(C(F)(F)F)C=C2)C2=CC=CC=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O3081.0Semi standard non polar33892256
Norfluoxetine glucuronide,3TMS,isomer #5C[Si](C)(C)OC(=O)[C@H]1O[C@@H](N(CCC(OC2=CC=C(C(F)(F)F)C=C2)C2=CC=CC=C2)[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O3137.3Semi standard non polar33892256
Norfluoxetine glucuronide,3TMS,isomer #6C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](N(CCC(OC2=CC=C(C(F)(F)F)C=C2)C2=CC=CC=C2)[Si](C)(C)C)[C@@H]1O[Si](C)(C)C3135.0Semi standard non polar33892256
Norfluoxetine glucuronide,3TMS,isomer #7C[Si](C)(C)OC(=O)[C@H]1O[C@@H](NCCC(OC2=CC=C(C(F)(F)F)C=C2)C2=CC=CC=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C3084.4Semi standard non polar33892256
Norfluoxetine glucuronide,3TMS,isomer #8C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](N(CCC(OC2=CC=C(C(F)(F)F)C=C2)C2=CC=CC=C2)[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O3141.0Semi standard non polar33892256
Norfluoxetine glucuronide,3TMS,isomer #9C[Si](C)(C)OC(=O)[C@H]1O[C@@H](N(CCC(OC2=CC=C(C(F)(F)F)C=C2)C2=CC=CC=C2)[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O3132.5Semi standard non polar33892256
Norfluoxetine glucuronide,4TMS,isomer #1C[Si](C)(C)OC(=O)[C@H]1O[C@@H](NCCC(OC2=CC=C(C(F)(F)F)C=C2)C2=CC=CC=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C3099.6Semi standard non polar33892256
Norfluoxetine glucuronide,4TMS,isomer #2C[Si](C)(C)OC(=O)[C@H]1O[C@@H](N(CCC(OC2=CC=C(C(F)(F)F)C=C2)C2=CC=CC=C2)[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C3157.9Semi standard non polar33892256
Norfluoxetine glucuronide,4TMS,isomer #3C[Si](C)(C)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](C(=O)O)O[C@@H](N(CCC(OC2=CC=C(C(F)(F)F)C=C2)C2=CC=CC=C2)[Si](C)(C)C)[C@@H]1O[Si](C)(C)C3184.2Semi standard non polar33892256
Norfluoxetine glucuronide,4TMS,isomer #4C[Si](C)(C)OC(=O)[C@H]1O[C@@H](N(CCC(OC2=CC=C(C(F)(F)F)C=C2)C2=CC=CC=C2)[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O3160.9Semi standard non polar33892256
Norfluoxetine glucuronide,4TMS,isomer #5C[Si](C)(C)OC(=O)[C@H]1O[C@@H](N(CCC(OC2=CC=C(C(F)(F)F)C=C2)C2=CC=CC=C2)[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C3161.2Semi standard non polar33892256
Norfluoxetine glucuronide,5TMS,isomer #1C[Si](C)(C)OC(=O)[C@H]1O[C@@H](N(CCC(OC2=CC=C(C(F)(F)F)C=C2)C2=CC=CC=C2)[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C3197.1Semi standard non polar33892256
Norfluoxetine glucuronide,5TMS,isomer #1C[Si](C)(C)OC(=O)[C@H]1O[C@@H](N(CCC(OC2=CC=C(C(F)(F)F)C=C2)C2=CC=CC=C2)[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C3093.1Standard non polar33892256
Norfluoxetine glucuronide,5TMS,isomer #1C[Si](C)(C)OC(=O)[C@H]1O[C@@H](N(CCC(OC2=CC=C(C(F)(F)F)C=C2)C2=CC=CC=C2)[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C3458.5Standard polar33892256
Norfluoxetine glucuronide,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](NCCC(OC2=CC=C(C(F)(F)F)C=C2)C2=CC=CC=C2)[C@@H]1O3294.3Semi standard non polar33892256
Norfluoxetine glucuronide,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](C(=O)O)O[C@H]1NCCC(OC1=CC=C(C(F)(F)F)C=C1)C1=CC=CC=C13287.3Semi standard non polar33892256
Norfluoxetine glucuronide,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](NCCC(OC2=CC=C(C(F)(F)F)C=C2)C2=CC=CC=C2)[C@H](O)[C@H]1O3282.9Semi standard non polar33892256
Norfluoxetine glucuronide,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](NCCC(OC2=CC=C(C(F)(F)F)C=C2)C2=CC=CC=C2)[C@H](O)[C@@H](O)[C@@H]1O3314.7Semi standard non polar33892256
Norfluoxetine glucuronide,1TBDMS,isomer #5CC(C)(C)[Si](C)(C)N(CCC(OC1=CC=C(C(F)(F)F)C=C1)C1=CC=CC=C1)[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O3326.3Semi standard non polar33892256
Norfluoxetine glucuronide,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](NCCC(OC2=CC=C(C(F)(F)F)C=C2)C2=CC=CC=C2)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C3485.7Semi standard non polar33892256
Norfluoxetine glucuronide,2TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](N(CCC(OC2=CC=C(C(F)(F)F)C=C2)C2=CC=CC=C2)[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O3581.4Semi standard non polar33892256
Norfluoxetine glucuronide,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](NCCC(OC2=CC=C(C(F)(F)F)C=C2)C2=CC=CC=C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O3518.6Semi standard non polar33892256
Norfluoxetine glucuronide,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](NCCC(OC2=CC=C(C(F)(F)F)C=C2)C2=CC=CC=C2)[C@@H]1O[Si](C)(C)C(C)(C)C3454.9Semi standard non polar33892256
Norfluoxetine glucuronide,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](N(CCC(OC2=CC=C(C(F)(F)F)C=C2)C2=CC=CC=C2)[Si](C)(C)C(C)(C)C)[C@@H]1O3568.4Semi standard non polar33892256
Norfluoxetine glucuronide,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](NCCC(OC2=CC=C(C(F)(F)F)C=C2)C2=CC=CC=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O3455.6Semi standard non polar33892256
Norfluoxetine glucuronide,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](NCCC(OC2=CC=C(C(F)(F)F)C=C2)C2=CC=CC=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O3504.5Semi standard non polar33892256
Norfluoxetine glucuronide,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](C(=O)O)O[C@H]1N(CCC(OC1=CC=C(C(F)(F)F)C=C1)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C3574.3Semi standard non polar33892256
Norfluoxetine glucuronide,2TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](NCCC(OC2=CC=C(C(F)(F)F)C=C2)C2=CC=CC=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C3510.8Semi standard non polar33892256
Norfluoxetine glucuronide,2TBDMS,isomer #9CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](N(CCC(OC2=CC=C(C(F)(F)F)C=C2)C2=CC=CC=C2)[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O3563.6Semi standard non polar33892256
Norfluoxetine glucuronide,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](NCCC(OC2=CC=C(C(F)(F)F)C=C2)C2=CC=CC=C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C3657.4Semi standard non polar33892256
Norfluoxetine glucuronide,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](N(CCC(OC2=CC=C(C(F)(F)F)C=C2)C2=CC=CC=C2)[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C3786.4Semi standard non polar33892256
Norfluoxetine glucuronide,3TBDMS,isomer #2CC(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](NCCC(OC2=CC=C(C(F)(F)F)C=C2)C2=CC=CC=C2)[C@@H]1O[Si](C)(C)C(C)(C)C3617.1Semi standard non polar33892256
Norfluoxetine glucuronide,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](N(CCC(OC2=CC=C(C(F)(F)F)C=C2)C2=CC=CC=C2)[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C3774.4Semi standard non polar33892256
Norfluoxetine glucuronide,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](NCCC(OC2=CC=C(C(F)(F)F)C=C2)C2=CC=CC=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O3626.1Semi standard non polar33892256
Norfluoxetine glucuronide,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](N(CCC(OC2=CC=C(C(F)(F)F)C=C2)C2=CC=CC=C2)[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O3788.8Semi standard non polar33892256
Norfluoxetine glucuronide,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](N(CCC(OC2=CC=C(C(F)(F)F)C=C2)C2=CC=CC=C2)[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C3778.4Semi standard non polar33892256
Norfluoxetine glucuronide,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](NCCC(OC2=CC=C(C(F)(F)F)C=C2)C2=CC=CC=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C3619.6Semi standard non polar33892256
Norfluoxetine glucuronide,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](N(CCC(OC2=CC=C(C(F)(F)F)C=C2)C2=CC=CC=C2)[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O3777.5Semi standard non polar33892256
Norfluoxetine glucuronide,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](N(CCC(OC2=CC=C(C(F)(F)F)C=C2)C2=CC=CC=C2)[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O3790.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Norfluoxetine 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 - Norfluoxetine glucuronide 10V, Positive-QTOFsplash10-00bi-0250900000-7ee49e23a60f25e7f3e02018-11-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Norfluoxetine glucuronide 20V, Positive-QTOFsplash10-004i-0190200000-a905a14a2450cf5f898f2018-11-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Norfluoxetine glucuronide 40V, Positive-QTOFsplash10-00or-5940000000-1642d0c3b0149169479f2018-11-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Norfluoxetine glucuronide 10V, Positive-QTOFsplash10-0fmi-0140900000-8375c6d692e9d41f99a72021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Norfluoxetine glucuronide 20V, Positive-QTOFsplash10-0fhi-0795700000-469a62157caa5b9d3c0f2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Norfluoxetine glucuronide 40V, Positive-QTOFsplash10-00o0-1942000000-281ad3fe9404e690243f2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Norfluoxetine glucuronide 10V, Negative-QTOFsplash10-08mi-0401900000-45eaaf2e94cd05fddca62021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Norfluoxetine glucuronide 20V, Negative-QTOFsplash10-03di-2902100000-6dbce658294e0ce7b5902021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Norfluoxetine glucuronide 40V, Negative-QTOFsplash10-03di-2900000000-a99b239aaaf57eda94b82021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart 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 ID57530480
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound71751199
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