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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-07-04 19:04:24 UTC
Update Date2021-09-14 15:41:21 UTC
HMDB IDHMDB0060866
Secondary Accession Numbers
  • HMDB60866
Metabolite Identification
Common NamePhenytoin dihydrodiol
DescriptionPhenytoin dihydrodiol, also known as 5-DCYPH, belongs to the class of organic compounds known as phenylhydantoins. These are heterocyclic aromatic compounds containing an imiazolidinedione moiety substituted by a phenyl group. Phenytoin acts to suppress the abnormal brain activity seen in seizure by reducing electrical conductance among brain cells by stabilizing the inactive state of voltage-gated sodium channels. Phenytoin sodium is a commonly used antiepileptic. Phenytoin dihydrodiol is a metabolite of phenytoin. Phenytoin dihydrodiol is an extremely weak basic (essentially neutral) compound (based on its pKa). phenytoin dihydrodiol can be biosynthesized from phenytoin arene-oxide through its interaction with the enzymes cytochrome P450 1A2, cytochrome P450 2C19, cytochrome P450 2E1, and epoxide hydrolase 1. In humans, phenytoin dihydrodiol is involved in the metabolic disorder called the phenytoin (antiarrhythmic) action pathway. It is sometimes considered a class 1b antiarrhythmic. Aside from seizures, it is an option in the treatment of trigeminal neuralgia in the event that carbamazepine or other first-line treatment seems inappropriate.
Structure
Data?1563866115
Synonyms
ValueSource
5-(3,4-Dihydroxy-1,5-cyclohexadien-1-yl)-5-phenylhydantoin, (3R-(1(r*),3alpha,4beta))-isomerHMDB
5-(3,4-Dihydroxy-1,5-cyclohexadien-1-yl)-5-phenylhydantoin, (3R-(1(s*),3alpha,4beta))-isomerHMDB
5-DCYPHHMDB
5-(3,4-Dihydroxy-1,5-cyclohexadien-1-yl)-5-phenylhydantoinMeSH
Chemical FormulaC15H14N2O4
Average Molecular Weight286.2827
Monoisotopic Molecular Weight286.095356946
IUPAC Name5-(3,4-dihydroxycyclohexa-1,5-dien-1-yl)-5-phenylimidazolidine-2,4-dione
Traditional Name5-(3,4-dihydroxycyclohexa-1,5-dien-1-yl)-5-phenylimidazolidine-2,4-dione
CAS Registry NumberNot Available
SMILES
OC1C=CC(=CC1O)C1(NC(=O)NC1=O)C1=CC=CC=C1
InChI Identifier
InChI=1S/C15H14N2O4/c18-11-7-6-10(8-12(11)19)15(9-4-2-1-3-5-9)13(20)16-14(21)17-15/h1-8,11-12,18-19H,(H2,16,17,20,21)
InChI KeyFEEKFEKCXIDMIS-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenylhydantoins. These are heterocyclic aromatic compounds containing an imiazolidinedione moiety substituted by a phenyl group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzolidines
Sub ClassImidazolidines
Direct ParentPhenylhydantoins
Alternative Parents
Substituents
  • 5-phenylhydantoin
  • Phenylimidazolidine
  • Alpha-amino acid or derivatives
  • 5-monosubstituted hydantoin
  • N-acyl urea
  • Ureide
  • Monocyclic benzene moiety
  • Benzenoid
  • Dicarboximide
  • Urea
  • Secondary alcohol
  • 1,2-diol
  • Carbonic acid derivative
  • Azacycle
  • Carboxylic acid derivative
  • Alcohol
  • Organonitrogen compound
  • Organic oxygen compound
  • Organooxygen compound
  • Organopnictogen compound
  • Carbonyl group
  • Organic oxide
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • 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 Solubility1.71 g/LALOGPS
logP0.02ALOGPS
logP-0.16ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)9.46ChemAxon
pKa (Strongest Basic)-3.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area98.66 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity75.73 m³·mol⁻¹ChemAxon
Polarizability27.79 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+165.88331661259
DarkChem[M-H]-160.77931661259
DeepCCS[M+H]+171.61730932474
DeepCCS[M-H]-169.25930932474
DeepCCS[M-2H]-202.14530932474
DeepCCS[M+Na]+177.7130932474
AllCCS[M+H]+167.432859911
AllCCS[M+H-H2O]+163.732859911
AllCCS[M+NH4]+170.832859911
AllCCS[M+Na]+171.832859911
AllCCS[M-H]-167.132859911
AllCCS[M+Na-2H]-166.632859911
AllCCS[M+HCOO]-166.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Phenytoin dihydrodiolOC1C=CC(=CC1O)C1(NC(=O)NC1=O)C1=CC=CC=C14014.6Standard polar33892256
Phenytoin dihydrodiolOC1C=CC(=CC1O)C1(NC(=O)NC1=O)C1=CC=CC=C12812.9Standard non polar33892256
Phenytoin dihydrodiolOC1C=CC(=CC1O)C1(NC(=O)NC1=O)C1=CC=CC=C12826.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Phenytoin dihydrodiol,1TMS,isomer #1C[Si](C)(C)OC1C=CC(C2(C3=CC=CC=C3)NC(=O)NC2=O)=CC1O2845.0Semi standard non polar33892256
Phenytoin dihydrodiol,1TMS,isomer #2C[Si](C)(C)OC1C=C(C2(C3=CC=CC=C3)NC(=O)NC2=O)C=CC1O2848.4Semi standard non polar33892256
Phenytoin dihydrodiol,1TMS,isomer #3C[Si](C)(C)N1C(=O)NC(=O)C1(C1=CC(O)C(O)C=C1)C1=CC=CC=C12739.3Semi standard non polar33892256
Phenytoin dihydrodiol,1TMS,isomer #4C[Si](C)(C)N1C(=O)NC(C2=CC(O)C(O)C=C2)(C2=CC=CC=C2)C1=O2761.2Semi standard non polar33892256
Phenytoin dihydrodiol,2TMS,isomer #1C[Si](C)(C)OC1C=CC(C2(C3=CC=CC=C3)NC(=O)NC2=O)=CC1O[Si](C)(C)C2887.0Semi standard non polar33892256
Phenytoin dihydrodiol,2TMS,isomer #2C[Si](C)(C)OC1C=CC(C2(C3=CC=CC=C3)C(=O)NC(=O)N2[Si](C)(C)C)=CC1O2722.5Semi standard non polar33892256
Phenytoin dihydrodiol,2TMS,isomer #3C[Si](C)(C)OC1C=CC(C2(C3=CC=CC=C3)NC(=O)N([Si](C)(C)C)C2=O)=CC1O2799.1Semi standard non polar33892256
Phenytoin dihydrodiol,2TMS,isomer #4C[Si](C)(C)OC1C=C(C2(C3=CC=CC=C3)C(=O)NC(=O)N2[Si](C)(C)C)C=CC1O2702.1Semi standard non polar33892256
Phenytoin dihydrodiol,2TMS,isomer #5C[Si](C)(C)OC1C=C(C2(C3=CC=CC=C3)NC(=O)N([Si](C)(C)C)C2=O)C=CC1O2782.6Semi standard non polar33892256
Phenytoin dihydrodiol,2TMS,isomer #6C[Si](C)(C)N1C(=O)N([Si](C)(C)C)C(C2=CC(O)C(O)C=C2)(C2=CC=CC=C2)C1=O2531.0Semi standard non polar33892256
Phenytoin dihydrodiol,3TMS,isomer #1C[Si](C)(C)OC1C=CC(C2(C3=CC=CC=C3)C(=O)NC(=O)N2[Si](C)(C)C)=CC1O[Si](C)(C)C2708.7Semi standard non polar33892256
Phenytoin dihydrodiol,3TMS,isomer #1C[Si](C)(C)OC1C=CC(C2(C3=CC=CC=C3)C(=O)NC(=O)N2[Si](C)(C)C)=CC1O[Si](C)(C)C2634.7Standard non polar33892256
Phenytoin dihydrodiol,3TMS,isomer #1C[Si](C)(C)OC1C=CC(C2(C3=CC=CC=C3)C(=O)NC(=O)N2[Si](C)(C)C)=CC1O[Si](C)(C)C3759.3Standard polar33892256
Phenytoin dihydrodiol,3TMS,isomer #2C[Si](C)(C)OC1C=CC(C2(C3=CC=CC=C3)NC(=O)N([Si](C)(C)C)C2=O)=CC1O[Si](C)(C)C2805.1Semi standard non polar33892256
Phenytoin dihydrodiol,3TMS,isomer #2C[Si](C)(C)OC1C=CC(C2(C3=CC=CC=C3)NC(=O)N([Si](C)(C)C)C2=O)=CC1O[Si](C)(C)C2600.2Standard non polar33892256
Phenytoin dihydrodiol,3TMS,isomer #2C[Si](C)(C)OC1C=CC(C2(C3=CC=CC=C3)NC(=O)N([Si](C)(C)C)C2=O)=CC1O[Si](C)(C)C3666.5Standard polar33892256
Phenytoin dihydrodiol,3TMS,isomer #3C[Si](C)(C)OC1C=CC(C2(C3=CC=CC=C3)C(=O)N([Si](C)(C)C)C(=O)N2[Si](C)(C)C)=CC1O2525.5Semi standard non polar33892256
Phenytoin dihydrodiol,3TMS,isomer #3C[Si](C)(C)OC1C=CC(C2(C3=CC=CC=C3)C(=O)N([Si](C)(C)C)C(=O)N2[Si](C)(C)C)=CC1O2582.6Standard non polar33892256
Phenytoin dihydrodiol,3TMS,isomer #3C[Si](C)(C)OC1C=CC(C2(C3=CC=CC=C3)C(=O)N([Si](C)(C)C)C(=O)N2[Si](C)(C)C)=CC1O3431.6Standard polar33892256
Phenytoin dihydrodiol,3TMS,isomer #4C[Si](C)(C)OC1C=C(C2(C3=CC=CC=C3)C(=O)N([Si](C)(C)C)C(=O)N2[Si](C)(C)C)C=CC1O2503.5Semi standard non polar33892256
Phenytoin dihydrodiol,3TMS,isomer #4C[Si](C)(C)OC1C=C(C2(C3=CC=CC=C3)C(=O)N([Si](C)(C)C)C(=O)N2[Si](C)(C)C)C=CC1O2611.5Standard non polar33892256
Phenytoin dihydrodiol,3TMS,isomer #4C[Si](C)(C)OC1C=C(C2(C3=CC=CC=C3)C(=O)N([Si](C)(C)C)C(=O)N2[Si](C)(C)C)C=CC1O3442.7Standard polar33892256
Phenytoin dihydrodiol,4TMS,isomer #1C[Si](C)(C)OC1C=CC(C2(C3=CC=CC=C3)C(=O)N([Si](C)(C)C)C(=O)N2[Si](C)(C)C)=CC1O[Si](C)(C)C2536.0Semi standard non polar33892256
Phenytoin dihydrodiol,4TMS,isomer #1C[Si](C)(C)OC1C=CC(C2(C3=CC=CC=C3)C(=O)N([Si](C)(C)C)C(=O)N2[Si](C)(C)C)=CC1O[Si](C)(C)C2655.5Standard non polar33892256
Phenytoin dihydrodiol,4TMS,isomer #1C[Si](C)(C)OC1C=CC(C2(C3=CC=CC=C3)C(=O)N([Si](C)(C)C)C(=O)N2[Si](C)(C)C)=CC1O[Si](C)(C)C3116.8Standard polar33892256
Phenytoin dihydrodiol,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1C=CC(C2(C3=CC=CC=C3)NC(=O)NC2=O)=CC1O3099.3Semi standard non polar33892256
Phenytoin dihydrodiol,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1C=C(C2(C3=CC=CC=C3)NC(=O)NC2=O)C=CC1O3097.1Semi standard non polar33892256
Phenytoin dihydrodiol,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N1C(=O)NC(=O)C1(C1=CC(O)C(O)C=C1)C1=CC=CC=C13013.0Semi standard non polar33892256
Phenytoin dihydrodiol,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)N1C(=O)NC(C2=CC(O)C(O)C=C2)(C2=CC=CC=C2)C1=O3067.1Semi standard non polar33892256
Phenytoin dihydrodiol,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1C=CC(C2(C3=CC=CC=C3)NC(=O)NC2=O)=CC1O[Si](C)(C)C(C)(C)C3353.9Semi standard non polar33892256
Phenytoin dihydrodiol,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1C=CC(C2(C3=CC=CC=C3)C(=O)NC(=O)N2[Si](C)(C)C(C)(C)C)=CC1O3219.9Semi standard non polar33892256
Phenytoin dihydrodiol,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1C=CC(C2(C3=CC=CC=C3)NC(=O)N([Si](C)(C)C(C)(C)C)C2=O)=CC1O3318.2Semi standard non polar33892256
Phenytoin dihydrodiol,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1C=C(C2(C3=CC=CC=C3)C(=O)NC(=O)N2[Si](C)(C)C(C)(C)C)C=CC1O3207.5Semi standard non polar33892256
Phenytoin dihydrodiol,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1C=C(C2(C3=CC=CC=C3)NC(=O)N([Si](C)(C)C(C)(C)C)C2=O)C=CC1O3311.0Semi standard non polar33892256
Phenytoin dihydrodiol,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)N1C(=O)N([Si](C)(C)C(C)(C)C)C(C2=CC(O)C(O)C=C2)(C2=CC=CC=C2)C1=O3073.8Semi standard non polar33892256
Phenytoin dihydrodiol,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1C=CC(C2(C3=CC=CC=C3)C(=O)NC(=O)N2[Si](C)(C)C(C)(C)C)=CC1O[Si](C)(C)C(C)(C)C3357.3Semi standard non polar33892256
Phenytoin dihydrodiol,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1C=CC(C2(C3=CC=CC=C3)C(=O)NC(=O)N2[Si](C)(C)C(C)(C)C)=CC1O[Si](C)(C)C(C)(C)C3188.7Standard non polar33892256
Phenytoin dihydrodiol,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1C=CC(C2(C3=CC=CC=C3)C(=O)NC(=O)N2[Si](C)(C)C(C)(C)C)=CC1O[Si](C)(C)C(C)(C)C3826.7Standard polar33892256
Phenytoin dihydrodiol,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1C=CC(C2(C3=CC=CC=C3)NC(=O)N([Si](C)(C)C(C)(C)C)C2=O)=CC1O[Si](C)(C)C(C)(C)C3492.2Semi standard non polar33892256
Phenytoin dihydrodiol,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1C=CC(C2(C3=CC=CC=C3)NC(=O)N([Si](C)(C)C(C)(C)C)C2=O)=CC1O[Si](C)(C)C(C)(C)C3173.3Standard non polar33892256
Phenytoin dihydrodiol,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1C=CC(C2(C3=CC=CC=C3)NC(=O)N([Si](C)(C)C(C)(C)C)C2=O)=CC1O[Si](C)(C)C(C)(C)C3848.8Standard polar33892256
Phenytoin dihydrodiol,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1C=CC(C2(C3=CC=CC=C3)C(=O)N([Si](C)(C)C(C)(C)C)C(=O)N2[Si](C)(C)C(C)(C)C)=CC1O3241.8Semi standard non polar33892256
Phenytoin dihydrodiol,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1C=CC(C2(C3=CC=CC=C3)C(=O)N([Si](C)(C)C(C)(C)C)C(=O)N2[Si](C)(C)C(C)(C)C)=CC1O3181.0Standard non polar33892256
Phenytoin dihydrodiol,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1C=CC(C2(C3=CC=CC=C3)C(=O)N([Si](C)(C)C(C)(C)C)C(=O)N2[Si](C)(C)C(C)(C)C)=CC1O3566.2Standard polar33892256
Phenytoin dihydrodiol,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1C=C(C2(C3=CC=CC=C3)C(=O)N([Si](C)(C)C(C)(C)C)C(=O)N2[Si](C)(C)C(C)(C)C)C=CC1O3233.6Semi standard non polar33892256
Phenytoin dihydrodiol,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1C=C(C2(C3=CC=CC=C3)C(=O)N([Si](C)(C)C(C)(C)C)C(=O)N2[Si](C)(C)C(C)(C)C)C=CC1O3233.2Standard non polar33892256
Phenytoin dihydrodiol,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1C=C(C2(C3=CC=CC=C3)C(=O)N([Si](C)(C)C(C)(C)C)C(=O)N2[Si](C)(C)C(C)(C)C)C=CC1O3587.4Standard polar33892256
Phenytoin dihydrodiol,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1C=CC(C2(C3=CC=CC=C3)C(=O)N([Si](C)(C)C(C)(C)C)C(=O)N2[Si](C)(C)C(C)(C)C)=CC1O[Si](C)(C)C(C)(C)C3390.2Semi standard non polar33892256
Phenytoin dihydrodiol,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1C=CC(C2(C3=CC=CC=C3)C(=O)N([Si](C)(C)C(C)(C)C)C(=O)N2[Si](C)(C)C(C)(C)C)=CC1O[Si](C)(C)C(C)(C)C3410.4Standard non polar33892256
Phenytoin dihydrodiol,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1C=CC(C2(C3=CC=CC=C3)C(=O)N([Si](C)(C)C(C)(C)C)C(=O)N2[Si](C)(C)C(C)(C)C)=CC1O[Si](C)(C)C(C)(C)C3316.5Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Phenytoin dihydrodiol GC-MS (Non-derivatized) - 70eV, Positivesplash10-004i-0950000000-89919a7516318c7f348b2017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Phenytoin dihydrodiol GC-MS (2 TMS) - 70eV, Positivesplash10-004i-4927100000-8e79695de718bd3f86432017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Phenytoin dihydrodiol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Phenytoin dihydrodiol 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 - Phenytoin dihydrodiol 10V, Positive-QTOFsplash10-014r-0090000000-4fe822b10c51f1b294522017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenytoin dihydrodiol 20V, Positive-QTOFsplash10-014i-0590000000-28a098e3f4129e41d0692017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenytoin dihydrodiol 40V, Positive-QTOFsplash10-0nmj-0900000000-3f7271c0a16558d84b682017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenytoin dihydrodiol 10V, Negative-QTOFsplash10-000i-0090000000-88fa9b279c070097c9732017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenytoin dihydrodiol 20V, Negative-QTOFsplash10-000f-4190000000-b8afa3f05c7d6a331afd2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenytoin dihydrodiol 40V, Negative-QTOFsplash10-0udl-5910000000-eaa2ce2653655f9d2e222017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenytoin dihydrodiol 10V, Positive-QTOFsplash10-000i-0090000000-020204f16876319b6c3f2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenytoin dihydrodiol 20V, Positive-QTOFsplash10-00ks-0490000000-5c06fe2f2ce9247ee9552021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenytoin dihydrodiol 40V, Positive-QTOFsplash10-0j7j-2950000000-7cca93c0e4555b0a40942021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenytoin dihydrodiol 10V, Negative-QTOFsplash10-000i-0090000000-4a8080597a5d1f7abe982021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenytoin dihydrodiol 20V, Negative-QTOFsplash10-002f-8690000000-7ec322a0350cf0a9fa9c2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenytoin dihydrodiol 40V, Negative-QTOFsplash10-0006-9500000000-16cc1d15c1c52bf202e02021-10-12Wishart 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 IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound152954
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