Hmdb loader
Survey
You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on Human Metabolome Database.
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-07-04 18:56:32 UTC
Update Date2019-07-23 07:14:59 UTC
HMDB IDHMDB0060743
Secondary Accession Numbers
  • HMDB60743
Metabolite Identification
Common Name3-Hydroxynevirapine glucuronide
Description3-Hydroxynevirapine 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. Nevirapine, also marketed under the trade name Viramune, is a non-nucleoside reverse transcriptase inhibitor (NNRTI) used to treat HIV-1 infection and AIDS. 3-Hydroxynevirapine glucuronide is a strong basic compound (based on its pKa). 3-Hydroxynevirapine glucuronide is a metabolite of nevirapine. Within humans, 3-hydroxynevirapine glucuronide participates in a number of enzymatic reactions. In particular, 3-hydroxynevirapine glucuronide and uridine 5'-diphosphate can be biosynthesized from 3-hydroxynevirapine and uridine diphosphate glucuronic acid through the action of the enzyme UDP-glucuronosyltransferase 1-10. In addition, 3-hydroxynevirapine glucuronide can be converted into 3-hydroxynevirapine glucuronide through its interaction with the enzyme multidrug resistance-associated protein 7. In humans, 3-hydroxynevirapine glucuronide is involved in nevirapine metabolism pathway. As with other antiretroviral drugs, HIV rapidly develops resistance if nevirapine is used alone, so recommended therapy consists of combinations of three or more antiretrovirals.
Structure
Data?1563866099
SynonymsNot Available
Chemical FormulaC21H22N4O8
Average Molecular Weight458.4214
Monoisotopic Molecular Weight458.1437637
IUPAC Name(2S,3S,4S,5R)-6-({2-cyclopropyl-6-hydroxy-7-methyl-2,4,9,15-tetraazatricyclo[9.4.0.0³,⁸]pentadeca-1(11),3,5,7,9,12,14-heptaen-10-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
Traditional Name(2S,3S,4S,5R)-6-({2-cyclopropyl-6-hydroxy-7-methyl-2,4,9,15-tetraazatricyclo[9.4.0.0³,⁸]pentadeca-1(11),3,5,7,9,12,14-heptaen-10-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CAS Registry NumberNot Available
SMILES
CC1=C2N=C(OC3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C3=C(N=CC=C3)N(C3CC3)C2=NC=C1O
InChI Identifier
InChI=1S/C21H22N4O8/c1-8-11(26)7-23-18-12(8)24-19(10-3-2-6-22-17(10)25(18)9-4-5-9)33-21-15(29)13(27)14(28)16(32-21)20(30)31/h2-3,6-7,9,13-16,21,26-29H,4-5H2,1H3,(H,30,31)/t13-,14-,15+,16-,21?/m0/s1
InChI KeyGDAAYOYNGMRKSI-IQSUWLOCSA-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
  • 1-o-glucuronide
  • O-glucuronide
  • Hexose monosaccharide
  • Alkyldiarylamine
  • Glycosyl compound
  • O-glycosyl compound
  • Pyrido-para-diazepine
  • Beta-hydroxy acid
  • Methylpyridine
  • Hydroxypyridine
  • Hydroxy acid
  • Monosaccharide
  • Oxane
  • Pyran
  • Pyridine
  • Imidolactone
  • Imidolactam
  • Heteroaromatic compound
  • Secondary alcohol
  • Organoheterocyclic compound
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Azacycle
  • Acetal
  • Monocarboxylic acid or derivatives
  • Polyol
  • Oxacycle
  • Organopnictogen compound
  • Alcohol
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Organic oxide
  • Organonitrogen compound
  • Carbonyl group
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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 Solubility1.43 g/LALOGPS
logP0.48ALOGPS
logP-0.74ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)2.54ChemAxon
pKa (Strongest Basic)4.63ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area178.06 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity112.5 m³·mol⁻¹ChemAxon
Polarizability44.32 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+205.80231661259
DarkChem[M-H]-198.65231661259
DeepCCS[M+H]+205.60130932474
DeepCCS[M-H]-203.6530932474
DeepCCS[M-2H]-236.8930932474
DeepCCS[M+Na]+211.34230932474
AllCCS[M+H]+203.932859911
AllCCS[M+H-H2O]+201.832859911
AllCCS[M+NH4]+205.832859911
AllCCS[M+Na]+206.332859911
AllCCS[M-H]-197.932859911
AllCCS[M+Na-2H]-198.032859911
AllCCS[M+HCOO]-198.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-Hydroxynevirapine glucuronideCC1=C2N=C(OC3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C3=C(N=CC=C3)N(C3CC3)C2=NC=C1O4753.6Standard polar33892256
3-Hydroxynevirapine glucuronideCC1=C2N=C(OC3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C3=C(N=CC=C3)N(C3CC3)C2=NC=C1O3540.2Standard non polar33892256
3-Hydroxynevirapine glucuronideCC1=C2N=C(OC3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C3=C(N=CC=C3)N(C3CC3)C2=NC=C1O3922.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3-Hydroxynevirapine glucuronide,1TMS,isomer #1CC1=C(O)C=NC2=C1N=C(OC1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)C1=CC=CN=C1N2C1CC13811.3Semi standard non polar33892256
3-Hydroxynevirapine glucuronide,1TMS,isomer #2CC1=C(O)C=NC2=C1N=C(OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)C1=CC=CN=C1N2C1CC13818.7Semi standard non polar33892256
3-Hydroxynevirapine glucuronide,1TMS,isomer #3CC1=C(O)C=NC2=C1N=C(OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)C1=CC=CN=C1N2C1CC13823.6Semi standard non polar33892256
3-Hydroxynevirapine glucuronide,1TMS,isomer #4CC1=C(O)C=NC2=C1N=C(OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O)C1=CC=CN=C1N2C1CC13779.3Semi standard non polar33892256
3-Hydroxynevirapine glucuronide,1TMS,isomer #5CC1=C(O[Si](C)(C)C)C=NC2=C1N=C(OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)C1=CC=CN=C1N2C1CC13820.2Semi standard non polar33892256
3-Hydroxynevirapine glucuronide,2TMS,isomer #1CC1=C(O[Si](C)(C)C)C=NC2=C1N=C(OC1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)C1=CC=CN=C1N2C1CC13707.3Semi standard non polar33892256
3-Hydroxynevirapine glucuronide,2TMS,isomer #10CC1=C(O[Si](C)(C)C)C=NC2=C1N=C(OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O)C1=CC=CN=C1N2C1CC13714.7Semi standard non polar33892256
3-Hydroxynevirapine glucuronide,2TMS,isomer #2CC1=C(O)C=NC2=C1N=C(OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)C1=CC=CN=C1N2C1CC13720.9Semi standard non polar33892256
3-Hydroxynevirapine glucuronide,2TMS,isomer #3CC1=C(O)C=NC2=C1N=C(OC1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O)C1=CC=CN=C1N2C1CC13715.5Semi standard non polar33892256
3-Hydroxynevirapine glucuronide,2TMS,isomer #4CC1=C(O)C=NC2=C1N=C(OC1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C)C1=CC=CN=C1N2C1CC13724.5Semi standard non polar33892256
3-Hydroxynevirapine glucuronide,2TMS,isomer #5CC1=C(O[Si](C)(C)C)C=NC2=C1N=C(OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)C1=CC=CN=C1N2C1CC13720.1Semi standard non polar33892256
3-Hydroxynevirapine glucuronide,2TMS,isomer #6CC1=C(O)C=NC2=C1N=C(OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)C1=CC=CN=C1N2C1CC13707.4Semi standard non polar33892256
3-Hydroxynevirapine glucuronide,2TMS,isomer #7CC1=C(O)C=NC2=C1N=C(OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)C1=CC=CN=C1N2C1CC13734.8Semi standard non polar33892256
3-Hydroxynevirapine glucuronide,2TMS,isomer #8CC1=C(O[Si](C)(C)C)C=NC2=C1N=C(OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)C1=CC=CN=C1N2C1CC13715.7Semi standard non polar33892256
3-Hydroxynevirapine glucuronide,2TMS,isomer #9CC1=C(O)C=NC2=C1N=C(OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)C1=CC=CN=C1N2C1CC13713.2Semi standard non polar33892256
3-Hydroxynevirapine glucuronide,3TMS,isomer #1CC1=C(O[Si](C)(C)C)C=NC2=C1N=C(OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)C1=CC=CN=C1N2C1CC13700.3Semi standard non polar33892256
3-Hydroxynevirapine glucuronide,3TMS,isomer #10CC1=C(O[Si](C)(C)C)C=NC2=C1N=C(OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)C1=CC=CN=C1N2C1CC13703.2Semi standard non polar33892256
3-Hydroxynevirapine glucuronide,3TMS,isomer #2CC1=C(O[Si](C)(C)C)C=NC2=C1N=C(OC1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O)C1=CC=CN=C1N2C1CC13680.7Semi standard non polar33892256
3-Hydroxynevirapine glucuronide,3TMS,isomer #3CC1=C(O[Si](C)(C)C)C=NC2=C1N=C(OC1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C)C1=CC=CN=C1N2C1CC13687.8Semi standard non polar33892256
3-Hydroxynevirapine glucuronide,3TMS,isomer #4CC1=C(O)C=NC2=C1N=C(OC1O[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]1O)C1=CC=CN=C1N2C1CC13690.4Semi standard non polar33892256
3-Hydroxynevirapine glucuronide,3TMS,isomer #5CC1=C(O)C=NC2=C1N=C(OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C)C1=CC=CN=C1N2C1CC13694.9Semi standard non polar33892256
3-Hydroxynevirapine glucuronide,3TMS,isomer #6CC1=C(O)C=NC2=C1N=C(OC1O[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)C)C1=CC=CN=C1N2C1CC13696.8Semi standard non polar33892256
3-Hydroxynevirapine glucuronide,3TMS,isomer #7CC1=C(O[Si](C)(C)C)C=NC2=C1N=C(OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)C1=CC=CN=C1N2C1CC13688.9Semi standard non polar33892256
3-Hydroxynevirapine glucuronide,3TMS,isomer #8CC1=C(O[Si](C)(C)C)C=NC2=C1N=C(OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)C1=CC=CN=C1N2C1CC13703.6Semi standard non polar33892256
3-Hydroxynevirapine glucuronide,3TMS,isomer #9CC1=C(O)C=NC2=C1N=C(OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)C1=CC=CN=C1N2C1CC13692.7Semi standard non polar33892256
3-Hydroxynevirapine glucuronide,4TMS,isomer #1CC1=C(O[Si](C)(C)C)C=NC2=C1N=C(OC1O[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]1O)C1=CC=CN=C1N2C1CC13694.6Semi standard non polar33892256
3-Hydroxynevirapine glucuronide,4TMS,isomer #2CC1=C(O[Si](C)(C)C)C=NC2=C1N=C(OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C)C1=CC=CN=C1N2C1CC13699.4Semi standard non polar33892256
3-Hydroxynevirapine glucuronide,4TMS,isomer #3CC1=C(O[Si](C)(C)C)C=NC2=C1N=C(OC1O[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)C)C1=CC=CN=C1N2C1CC13698.9Semi standard non polar33892256
3-Hydroxynevirapine glucuronide,4TMS,isomer #4CC1=C(O)C=NC2=C1N=C(OC1O[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]1O[Si](C)(C)C)C1=CC=CN=C1N2C1CC13705.3Semi standard non polar33892256
3-Hydroxynevirapine glucuronide,4TMS,isomer #5CC1=C(O[Si](C)(C)C)C=NC2=C1N=C(OC1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)C1=CC=CN=C1N2C1CC13705.5Semi standard non polar33892256
3-Hydroxynevirapine glucuronide,5TMS,isomer #1CC1=C(O[Si](C)(C)C)C=NC2=C1N=C(OC1O[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]1O[Si](C)(C)C)C1=CC=CN=C1N2C1CC13729.0Semi standard non polar33892256
3-Hydroxynevirapine glucuronide,1TBDMS,isomer #1CC1=C(O)C=NC2=C1N=C(OC1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O)C1=CC=CN=C1N2C1CC13981.0Semi standard non polar33892256
3-Hydroxynevirapine glucuronide,1TBDMS,isomer #2CC1=C(O)C=NC2=C1N=C(OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)C1=CC=CN=C1N2C1CC13988.1Semi standard non polar33892256
3-Hydroxynevirapine glucuronide,1TBDMS,isomer #3CC1=C(O)C=NC2=C1N=C(OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)C1=CC=CN=C1N2C1CC13999.2Semi standard non polar33892256
3-Hydroxynevirapine glucuronide,1TBDMS,isomer #4CC1=C(O)C=NC2=C1N=C(OC1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O)C1=CC=CN=C1N2C1CC13987.2Semi standard non polar33892256
3-Hydroxynevirapine glucuronide,1TBDMS,isomer #5CC1=C(O[Si](C)(C)C(C)(C)C)C=NC2=C1N=C(OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)C1=CC=CN=C1N2C1CC14004.4Semi standard non polar33892256
3-Hydroxynevirapine glucuronide,2TBDMS,isomer #1CC1=C(O[Si](C)(C)C(C)(C)C)C=NC2=C1N=C(OC1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O)C1=CC=CN=C1N2C1CC14027.7Semi standard non polar33892256
3-Hydroxynevirapine glucuronide,2TBDMS,isomer #10CC1=C(O[Si](C)(C)C(C)(C)C)C=NC2=C1N=C(OC1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O)C1=CC=CN=C1N2C1CC14039.8Semi standard non polar33892256
3-Hydroxynevirapine glucuronide,2TBDMS,isomer #2CC1=C(O)C=NC2=C1N=C(OC1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O)C1=CC=CN=C1N2C1CC14043.7Semi standard non polar33892256
3-Hydroxynevirapine glucuronide,2TBDMS,isomer #3CC1=C(O)C=NC2=C1N=C(OC1O[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]1O)C1=CC=CN=C1N2C1CC14006.3Semi standard non polar33892256
3-Hydroxynevirapine glucuronide,2TBDMS,isomer #4CC1=C(O)C=NC2=C1N=C(OC1O[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)C)C1=CC=CN=C1N2C1CC14025.8Semi standard non polar33892256
3-Hydroxynevirapine glucuronide,2TBDMS,isomer #5CC1=C(O[Si](C)(C)C(C)(C)C)C=NC2=C1N=C(OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)C1=CC=CN=C1N2C1CC14038.3Semi standard non polar33892256
3-Hydroxynevirapine glucuronide,2TBDMS,isomer #6CC1=C(O)C=NC2=C1N=C(OC1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)C1=CC=CN=C1N2C1CC14026.0Semi standard non polar33892256
3-Hydroxynevirapine glucuronide,2TBDMS,isomer #7CC1=C(O)C=NC2=C1N=C(OC1O[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)C)C1=CC=CN=C1N2C1CC14035.7Semi standard non polar33892256
3-Hydroxynevirapine glucuronide,2TBDMS,isomer #8CC1=C(O[Si](C)(C)C(C)(C)C)C=NC2=C1N=C(OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)C1=CC=CN=C1N2C1CC14044.4Semi standard non polar33892256
3-Hydroxynevirapine glucuronide,2TBDMS,isomer #9CC1=C(O)C=NC2=C1N=C(OC1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)C1=CC=CN=C1N2C1CC14050.1Semi standard non polar33892256
3-Hydroxynevirapine glucuronide,3TBDMS,isomer #1CC1=C(O[Si](C)(C)C(C)(C)C)C=NC2=C1N=C(OC1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O)C1=CC=CN=C1N2C1CC14121.3Semi standard non polar33892256
3-Hydroxynevirapine glucuronide,3TBDMS,isomer #10CC1=C(O[Si](C)(C)C(C)(C)C)C=NC2=C1N=C(OC1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)C1=CC=CN=C1N2C1CC14138.2Semi standard non polar33892256
3-Hydroxynevirapine glucuronide,3TBDMS,isomer #2CC1=C(O[Si](C)(C)C(C)(C)C)C=NC2=C1N=C(OC1O[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]1O)C1=CC=CN=C1N2C1CC14091.8Semi standard non polar33892256
3-Hydroxynevirapine glucuronide,3TBDMS,isomer #3CC1=C(O[Si](C)(C)C(C)(C)C)C=NC2=C1N=C(OC1O[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)C)C1=CC=CN=C1N2C1CC14107.9Semi standard non polar33892256
3-Hydroxynevirapine glucuronide,3TBDMS,isomer #4CC1=C(O)C=NC2=C1N=C(OC1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)C1=CC=CN=C1N2C1CC14096.2Semi standard non polar33892256
3-Hydroxynevirapine glucuronide,3TBDMS,isomer #5CC1=C(O)C=NC2=C1N=C(OC1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)C1=CC=CN=C1N2C1CC14117.9Semi standard non polar33892256
3-Hydroxynevirapine glucuronide,3TBDMS,isomer #6CC1=C(O)C=NC2=C1N=C(OC1O[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]1O[Si](C)(C)C(C)(C)C)C1=CC=CN=C1N2C1CC14111.1Semi standard non polar33892256
3-Hydroxynevirapine glucuronide,3TBDMS,isomer #7CC1=C(O[Si](C)(C)C(C)(C)C)C=NC2=C1N=C(OC1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)C1=CC=CN=C1N2C1CC14109.1Semi standard non polar33892256
3-Hydroxynevirapine glucuronide,3TBDMS,isomer #8CC1=C(O[Si](C)(C)C(C)(C)C)C=NC2=C1N=C(OC1O[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)C)C1=CC=CN=C1N2C1CC14121.7Semi standard non polar33892256
3-Hydroxynevirapine glucuronide,3TBDMS,isomer #9CC1=C(O)C=NC2=C1N=C(OC1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C)C1=CC=CN=C1N2C1CC14112.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3-Hydroxynevirapine glucuronide GC-MS (Non-derivatized) - 70eV, Positivesplash10-06r6-9317400000-2486a8005a174aa31d9c2017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Hydroxynevirapine glucuronide GC-MS (3 TMS) - 70eV, Positivesplash10-0a4r-6614149000-bdd1a5d57eb2510cbf832017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Hydroxynevirapine 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 - 3-Hydroxynevirapine glucuronide 10V, Positive-QTOFsplash10-052f-0040900000-eac92ad12a89af3250702017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxynevirapine glucuronide 20V, Positive-QTOFsplash10-00lr-0190000000-b1c04c610709f115b3a62017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxynevirapine glucuronide 40V, Positive-QTOFsplash10-016u-4190000000-8f19cc71fca2b4d1d15e2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxynevirapine glucuronide 10V, Negative-QTOFsplash10-0bt9-1220900000-79e85e6a466fdfa815812017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxynevirapine glucuronide 20V, Negative-QTOFsplash10-0040-7724900000-5ba110269c9e13ba9a3c2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxynevirapine glucuronide 40V, Negative-QTOFsplash10-001l-7491000000-2b21884c17147ef12b8a2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxynevirapine glucuronide 10V, Positive-QTOFsplash10-06r6-0200900000-392527fcbc53c24997d52021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxynevirapine glucuronide 20V, Positive-QTOFsplash10-053u-0138900000-e1edc6b7ef0b0839f0352021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxynevirapine glucuronide 40V, Positive-QTOFsplash10-000x-1391000000-969715dedf14da6e7cb72021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxynevirapine glucuronide 10V, Negative-QTOFsplash10-0a4i-0010900000-92d9d6816c3293890bc02021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxynevirapine glucuronide 20V, Negative-QTOFsplash10-0540-1192400000-9809461a6cc5cd3e2d262021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxynevirapine glucuronide 40V, Negative-QTOFsplash10-000i-1090000000-66404caf8df43c572ef92021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H 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 IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131769937
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