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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-13 11:47:52 UTC
Update Date2021-09-14 15:39:02 UTC
HMDB IDHMDB0041917
Secondary Accession Numbers
  • HMDB41917
Metabolite Identification
Common NameLorazepam glucuronide
DescriptionLorazepam glucuronide belongs to the class of organic compounds known as o-glucuronides. These are glucuronides in which the aglycone is linked to the carbohydrate unit through an O-glycosidic bond. Based on a literature review very few articles have been published on Lorazepam glucuronide.
Structure
Data?1563863714
Synonyms
ValueSource
(2S,3S,4S,5R,6S)-6-{[7-chloro-5-(2-chlorophenyl)-2-hydroxy-3H-1,4-benzodiazepin-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylateHMDB
Lorazepam glucuronideMeSH
Chemical FormulaC21H18Cl2N2O8
Average Molecular Weight497.282
Monoisotopic Molecular Weight496.044020976
IUPAC Name(2S,3S,4S,5R,6S)-6-{[7-chloro-5-(2-chlorophenyl)-2-hydroxy-3H-1,4-benzodiazepin-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
Traditional Name(2S,3S,4S,5R,6S)-6-{[7-chloro-5-(2-chlorophenyl)-2-hydroxy-3H-1,4-benzodiazepin-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
CAS Registry Number32781-79-6
SMILES
O[C@@H]1[C@@H](O)[C@H](OC2N=C(C3=CC=CC=C3Cl)C3=C(C=CC(Cl)=C3)N=C2O)O[C@@H]([C@H]1O)C(O)=O
InChI Identifier
InChI=1S/C21H18Cl2N2O8/c22-8-5-6-12-10(7-8)13(9-3-1-2-4-11(9)23)25-19(18(29)24-12)33-21-16(28)14(26)15(27)17(32-21)20(30)31/h1-7,14-17,19,21,26-28H,(H,24,29)(H,30,31)/t14-,15-,16+,17-,19?,21-/m0/s1
InChI KeyIWOJSSFCRQKNKN-IFBJMGMISA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as o-glucuronides. These are glucuronides in which the aglycone is linked to the carbohydrate unit through an O-glycosidic bond.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentO-glucuronides
Alternative Parents
Substituents
  • O-glucuronide
  • 1-o-glucuronide
  • Hexose monosaccharide
  • O-glycosyl compound
  • Benzodiazepine
  • 1,4-benzodiazepine
  • Glycosyl compound
  • Alpha-amino acid or derivatives
  • Beta-hydroxy acid
  • Halobenzene
  • Chlorobenzene
  • Aryl chloride
  • Hydroxy acid
  • Pyran
  • Monosaccharide
  • Oxane
  • Benzenoid
  • Aryl halide
  • Monocyclic benzene moiety
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Secondary alcohol
  • Ketimine
  • Lactam
  • Polyol
  • Monocarboxylic acid or derivatives
  • Oxacycle
  • Azacycle
  • Acetal
  • Carboxylic acid derivative
  • Carboxylic acid
  • Organoheterocyclic compound
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organochloride
  • Organic oxide
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Organohalogen compound
  • Carbonyl group
  • Alcohol
  • Organic nitrogen compound
  • Imine
  • Organopnictogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location

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 Solubility0.076 g/LALOGPS
logP2.06ALOGPS
logP2.8ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)2.43ChemAxon
pKa (Strongest Basic)-0.95ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area161.4 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity115.74 m³·mol⁻¹ChemAxon
Polarizability46.01 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+201.25930932474
DeepCCS[M-H]-198.86330932474
DeepCCS[M-2H]-232.05630932474
DeepCCS[M+Na]+207.17230932474
AllCCS[M+H]+207.432859911
AllCCS[M+H-H2O]+205.332859911
AllCCS[M+NH4]+209.332859911
AllCCS[M+Na]+209.832859911
AllCCS[M-H]-204.332859911
AllCCS[M+Na-2H]-204.732859911
AllCCS[M+HCOO]-205.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Lorazepam glucuronideO[C@@H]1[C@@H](O)[C@H](OC2N=C(C3=CC=CC=C3Cl)C3=C(C=CC(Cl)=C3)N=C2O)O[C@@H]([C@H]1O)C(O)=O5397.5Standard polar33892256
Lorazepam glucuronideO[C@@H]1[C@@H](O)[C@H](OC2N=C(C3=CC=CC=C3Cl)C3=C(C=CC(Cl)=C3)N=C2O)O[C@@H]([C@H]1O)C(O)=O3727.6Standard non polar33892256
Lorazepam glucuronideO[C@@H]1[C@@H](O)[C@H](OC2N=C(C3=CC=CC=C3Cl)C3=C(C=CC(Cl)=C3)N=C2O)O[C@@H]([C@H]1O)C(O)=O4093.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Lorazepam glucuronide,1TMS,isomer #1C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2N=C(C3=CC=CC=C3Cl)C3=CC(Cl)=CC=C3N=C2O)O[C@H](C(=O)O)[C@H]1O3752.4Semi standard non polar33892256
Lorazepam glucuronide,1TMS,isomer #2C[Si](C)(C)O[C@H]1[C@H](OC2N=C(C3=CC=CC=C3Cl)C3=CC(Cl)=CC=C3N=C2O)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O3732.2Semi standard non polar33892256
Lorazepam glucuronide,1TMS,isomer #3C[Si](C)(C)OC1=NC2=CC=C(Cl)C=C2C(C2=CC=CC=C2Cl)=NC1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O3780.8Semi standard non polar33892256
Lorazepam glucuronide,1TMS,isomer #4C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2N=C(C3=CC=CC=C3Cl)C3=CC(Cl)=CC=C3N=C2O)[C@H](O)[C@H]1O3768.7Semi standard non polar33892256
Lorazepam glucuronide,1TMS,isomer #5C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2N=C(C3=CC=CC=C3Cl)C3=CC(Cl)=CC=C3N=C2O)[C@H](O)[C@@H](O)[C@@H]1O3732.6Semi standard non polar33892256
Lorazepam glucuronide,2TMS,isomer #1C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](OC2N=C(C3=CC=CC=C3Cl)C3=CC(Cl)=CC=C3N=C2O)[C@@H]1O[Si](C)(C)C3653.1Semi standard non polar33892256
Lorazepam glucuronide,2TMS,isomer #10C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2N=C(C3=CC=CC=C3Cl)C3=CC(Cl)=CC=C3N=C2O)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C3662.8Semi standard non polar33892256
Lorazepam glucuronide,2TMS,isomer #2C[Si](C)(C)OC1=NC2=CC=C(Cl)C=C2C(C2=CC=CC=C2Cl)=NC1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O3681.7Semi standard non polar33892256
Lorazepam glucuronide,2TMS,isomer #3C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2N=C(C3=CC=CC=C3Cl)C3=CC(Cl)=CC=C3N=C2O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O3641.1Semi standard non polar33892256
Lorazepam glucuronide,2TMS,isomer #4C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2N=C(C3=CC=CC=C3Cl)C3=CC(Cl)=CC=C3N=C2O)[C@H](O)[C@H]1O[Si](C)(C)C3685.2Semi standard non polar33892256
Lorazepam glucuronide,2TMS,isomer #5C[Si](C)(C)OC1=NC2=CC=C(Cl)C=C2C(C2=CC=CC=C2Cl)=NC1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C3678.9Semi standard non polar33892256
Lorazepam glucuronide,2TMS,isomer #6C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2N=C(C3=CC=CC=C3Cl)C3=CC(Cl)=CC=C3N=C2O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O3637.6Semi standard non polar33892256
Lorazepam glucuronide,2TMS,isomer #7C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2N=C(C3=CC=CC=C3Cl)C3=CC(Cl)=CC=C3N=C2O)[C@H](O[Si](C)(C)C)[C@H]1O3671.0Semi standard non polar33892256
Lorazepam glucuronide,2TMS,isomer #8C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2N=C(C3=CC=CC=C3Cl)C3=CC(Cl)=CC=C3N=C2O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O3670.1Semi standard non polar33892256
Lorazepam glucuronide,2TMS,isomer #9C[Si](C)(C)OC1=NC2=CC=C(Cl)C=C2C(C2=CC=CC=C2Cl)=NC1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O3692.6Semi standard non polar33892256
Lorazepam glucuronide,3TMS,isomer #1C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC2N=C(C3=CC=CC=C3Cl)C3=CC(Cl)=CC=C3N=C2O)O[C@H](C(=O)O)[C@H]1O[Si](C)(C)C3647.5Semi standard non polar33892256
Lorazepam glucuronide,3TMS,isomer #10C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2N=C(C3=CC=CC=C3Cl)C3=CC(Cl)=CC=C3N=C2O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C3645.7Semi standard non polar33892256
Lorazepam glucuronide,3TMS,isomer #2C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2N=C(C3=CC=CC=C3Cl)C3=CC(Cl)=CC=C3N=C2O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O3608.1Semi standard non polar33892256
Lorazepam glucuronide,3TMS,isomer #3C[Si](C)(C)OC1=NC2=CC=C(Cl)C=C2C(C2=CC=CC=C2Cl)=NC1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C3641.6Semi standard non polar33892256
Lorazepam glucuronide,3TMS,isomer #4C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2N=C(C3=CC=CC=C3Cl)C3=CC(Cl)=CC=C3N=C2O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O3626.0Semi standard non polar33892256
Lorazepam glucuronide,3TMS,isomer #5C[Si](C)(C)OC1=NC2=CC=C(Cl)C=C2C(C2=CC=CC=C2Cl)=NC1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O3655.2Semi standard non polar33892256
Lorazepam glucuronide,3TMS,isomer #6C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2N=C(C3=CC=CC=C3Cl)C3=CC(Cl)=CC=C3N=C2O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C3628.8Semi standard non polar33892256
Lorazepam glucuronide,3TMS,isomer #7C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2N=C(C3=CC=CC=C3Cl)C3=CC(Cl)=CC=C3N=C2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O3632.1Semi standard non polar33892256
Lorazepam glucuronide,3TMS,isomer #8C[Si](C)(C)OC1=NC2=CC=C(Cl)C=C2C(C2=CC=CC=C2Cl)=NC1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C3656.5Semi standard non polar33892256
Lorazepam glucuronide,3TMS,isomer #9C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2N=C(C3=CC=CC=C3Cl)C3=CC(Cl)=CC=C3N=C2O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C3627.5Semi standard non polar33892256
Lorazepam glucuronide,4TMS,isomer #1C[Si](C)(C)OC1=NC2=CC=C(Cl)C=C2C(C2=CC=CC=C2Cl)=NC1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C3645.4Semi standard non polar33892256
Lorazepam glucuronide,4TMS,isomer #2C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2N=C(C3=CC=CC=C3Cl)C3=CC(Cl)=CC=C3N=C2O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C3632.1Semi standard non polar33892256
Lorazepam glucuronide,4TMS,isomer #3C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2N=C(C3=CC=CC=C3Cl)C3=CC(Cl)=CC=C3N=C2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O3599.5Semi standard non polar33892256
Lorazepam glucuronide,4TMS,isomer #4C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2N=C(C3=CC=CC=C3Cl)C3=CC(Cl)=CC=C3N=C2O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C3615.4Semi standard non polar33892256
Lorazepam glucuronide,4TMS,isomer #5C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2N=C(C3=CC=CC=C3Cl)C3=CC(Cl)=CC=C3N=C2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C3616.4Semi standard non polar33892256
Lorazepam glucuronide,5TMS,isomer #1C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2N=C(C3=CC=CC=C3Cl)C3=CC(Cl)=CC=C3N=C2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C3628.0Semi standard non polar33892256
Lorazepam glucuronide,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2N=C(C3=CC=CC=C3Cl)C3=CC(Cl)=CC=C3N=C2O)O[C@H](C(=O)O)[C@H]1O3914.0Semi standard non polar33892256
Lorazepam glucuronide,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)O[C@H]1[C@H](OC2N=C(C3=CC=CC=C3Cl)C3=CC(Cl)=CC=C3N=C2O)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O3900.6Semi standard non polar33892256
Lorazepam glucuronide,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=NC2=CC=C(Cl)C=C2C(C2=CC=CC=C2Cl)=NC1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O3936.5Semi standard non polar33892256
Lorazepam glucuronide,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2N=C(C3=CC=CC=C3Cl)C3=CC(Cl)=CC=C3N=C2O)[C@H](O)[C@H]1O3930.1Semi standard non polar33892256
Lorazepam glucuronide,1TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2N=C(C3=CC=CC=C3Cl)C3=CC(Cl)=CC=C3N=C2O)[C@H](O)[C@@H](O)[C@@H]1O3933.7Semi standard non polar33892256
Lorazepam glucuronide,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](OC2N=C(C3=CC=CC=C3Cl)C3=CC(Cl)=CC=C3N=C2O)[C@@H]1O[Si](C)(C)C(C)(C)C3975.7Semi standard non polar33892256
Lorazepam glucuronide,2TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2N=C(C3=CC=CC=C3Cl)C3=CC(Cl)=CC=C3N=C2O)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C4003.5Semi standard non polar33892256
Lorazepam glucuronide,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=NC2=CC=C(Cl)C=C2C(C2=CC=CC=C2Cl)=NC1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O4008.7Semi standard non polar33892256
Lorazepam glucuronide,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2N=C(C3=CC=CC=C3Cl)C3=CC(Cl)=CC=C3N=C2O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O3990.8Semi standard non polar33892256
Lorazepam glucuronide,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2N=C(C3=CC=CC=C3Cl)C3=CC(Cl)=CC=C3N=C2O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C3998.5Semi standard non polar33892256
Lorazepam glucuronide,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1=NC2=CC=C(Cl)C=C2C(C2=CC=CC=C2Cl)=NC1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C4007.2Semi standard non polar33892256
Lorazepam glucuronide,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2N=C(C3=CC=CC=C3Cl)C3=CC(Cl)=CC=C3N=C2O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O3988.0Semi standard non polar33892256
Lorazepam glucuronide,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2N=C(C3=CC=CC=C3Cl)C3=CC(Cl)=CC=C3N=C2O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O3991.1Semi standard non polar33892256
Lorazepam glucuronide,2TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2N=C(C3=CC=CC=C3Cl)C3=CC(Cl)=CC=C3N=C2O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O4003.9Semi standard non polar33892256
Lorazepam glucuronide,2TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC1=NC2=CC=C(Cl)C=C2C(C2=CC=CC=C2Cl)=NC1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O4007.9Semi standard non polar33892256
Lorazepam glucuronide,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC2N=C(C3=CC=CC=C3Cl)C3=CC(Cl)=CC=C3N=C2O)O[C@H](C(=O)O)[C@H]1O[Si](C)(C)C(C)(C)C4094.5Semi standard non polar33892256
Lorazepam glucuronide,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2N=C(C3=CC=CC=C3Cl)C3=CC(Cl)=CC=C3N=C2O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C4085.4Semi standard non polar33892256
Lorazepam glucuronide,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2N=C(C3=CC=CC=C3Cl)C3=CC(Cl)=CC=C3N=C2O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O4058.6Semi standard non polar33892256
Lorazepam glucuronide,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=NC2=CC=C(Cl)C=C2C(C2=CC=CC=C2Cl)=NC1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C4072.6Semi standard non polar33892256
Lorazepam glucuronide,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2N=C(C3=CC=CC=C3Cl)C3=CC(Cl)=CC=C3N=C2O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O4059.1Semi standard non polar33892256
Lorazepam glucuronide,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1=NC2=CC=C(Cl)C=C2C(C2=CC=CC=C2Cl)=NC1O[C@@H]1O[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]1O4089.6Semi standard non polar33892256
Lorazepam glucuronide,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2N=C(C3=CC=CC=C3Cl)C3=CC(Cl)=CC=C3N=C2O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C4067.4Semi standard non polar33892256
Lorazepam glucuronide,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2N=C(C3=CC=CC=C3Cl)C3=CC(Cl)=CC=C3N=C2O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O4084.7Semi standard non polar33892256
Lorazepam glucuronide,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC1=NC2=CC=C(Cl)C=C2C(C2=CC=CC=C2Cl)=NC1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C4093.4Semi standard non polar33892256
Lorazepam glucuronide,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2N=C(C3=CC=CC=C3Cl)C3=CC(Cl)=CC=C3N=C2O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C4070.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Lorazepam glucuronide GC-MS (Non-derivatized) - 70eV, Positivesplash10-056r-9510300000-16b3846fccaf605014742017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Lorazepam glucuronide GC-MS (2 TMS) - 70eV, Positivesplash10-0fb9-4490114000-0132930a912b4ab57b342017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Lorazepam 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 - Lorazepam glucuronide 10V, Positive-QTOFsplash10-0092-0004900000-cacce09b0b75b4bb58972016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lorazepam glucuronide 20V, Positive-QTOFsplash10-00di-0219100000-0492d763d141fe60a5152016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lorazepam glucuronide 40V, Positive-QTOFsplash10-0udi-4549000000-5a2a0dd7cdf6e564262e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lorazepam glucuronide 10V, Negative-QTOFsplash10-0f6w-4804900000-49d70a30f9cc5117cfb22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lorazepam glucuronide 20V, Negative-QTOFsplash10-0ugi-6907700000-cf867aaaec1e37518dbf2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lorazepam glucuronide 40V, Negative-QTOFsplash10-000g-9641000000-f4eaacea70909c73f3e72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lorazepam glucuronide 10V, Negative-QTOFsplash10-002b-0001900000-693534d3136cdf3770562021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lorazepam glucuronide 20V, Negative-QTOFsplash10-0fsi-8329500000-82df087964c56606b52f2021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lorazepam glucuronide 40V, Negative-QTOFsplash10-0159-8129000000-f1109fa7912083d7cd812021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lorazepam glucuronide 10V, Positive-QTOFsplash10-0002-0002900000-9118738d1d1a6006b2df2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lorazepam glucuronide 20V, Positive-QTOFsplash10-00di-0109400000-987c718dea1ae87e022f2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lorazepam glucuronide 40V, Positive-QTOFsplash10-0v00-0094000000-8b2755137336f03df32c2021-09-25Wishart 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 ID56677
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound62966
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