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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-07-22 19:51:34 UTC
Update Date2021-09-14 15:46:26 UTC
HMDB IDHMDB0061158
Secondary Accession Numbers
  • HMDB61158
Metabolite Identification
Common NameN-Acetyl desmethyl frovatriptan
DescriptionN-Acetyl desmethyl frovatriptan belongs to the class of organic compounds known as carbazoles. Carbazoles are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring. N-Acetyl desmethyl frovatriptan is a moderately basic compound (based on its pKa). N-Acetyl desmethyl frovatriptan is a metabolite of frovatriptan. The product is licensed to Endo Pharmaceuticals in North America and Menarini in Europe. Frovatriptan (trade name Frova) is a triptan drug developed by Vernalis for the treatment of migraine headaches and for short term prevention of menstrual migraine.
Structure
Data?1563866152
SynonymsNot Available
Chemical FormulaC15H19N3O2
Average Molecular Weight273.3303
Monoisotopic Molecular Weight273.147726867
IUPAC Name3-acetamido-2,3,4,4a,9,9a-hexahydro-1H-carbazole-6-carboxamide
Traditional Name6-acetamido-5,6,7,8,8a,9-hexahydro-4bH-carbazole-3-carboxamide
CAS Registry NumberNot Available
SMILES
CC(=O)NC1CCC2NC3=CC=C(C=C3C2C1)C(N)=O
InChI Identifier
InChI=1S/C15H19N3O2/c1-8(19)17-10-3-5-14-12(7-10)11-6-9(15(16)20)2-4-13(11)18-14/h2,4,6,10,12,14,18H,3,5,7H2,1H3,(H2,16,20)(H,17,19)
InChI KeyCQIAKQMSTPQBAU-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as carbazoles. Carbazoles are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassIndoles and derivatives
Sub ClassCarbazoles
Direct ParentCarbazoles
Alternative Parents
Substituents
  • Carbazole
  • Indolecarboxamide derivative
  • Indolecarboxylic acid derivative
  • Dihydroindole
  • Secondary aliphatic/aromatic amine
  • Aralkylamine
  • Benzenoid
  • Acetamide
  • Amino acid or derivatives
  • Carboxamide group
  • Primary carboxylic acid amide
  • Secondary carboxylic acid amide
  • Carboxylic acid derivative
  • Secondary amine
  • Azacycle
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Amine
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
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 Solubility0.11 g/LALOGPS
logP1.23ALOGPS
logP-0.053ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)15.04ChemAxon
pKa (Strongest Basic)2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area84.22 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity77.62 m³·mol⁻¹ChemAxon
Polarizability30.28 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]+166.69331661259
DarkChem[M-H]-163.34231661259
DeepCCS[M+H]+164.23130932474
DeepCCS[M-H]-161.87330932474
DeepCCS[M-2H]-195.64430932474
DeepCCS[M+Na]+170.78230932474
AllCCS[M+H]+165.032859911
AllCCS[M+H-H2O]+161.632859911
AllCCS[M+NH4]+168.232859911
AllCCS[M+Na]+169.132859911
AllCCS[M-H]-168.932859911
AllCCS[M+Na-2H]-168.732859911
AllCCS[M+HCOO]-168.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
N-Acetyl desmethyl frovatriptanCC(=O)NC1CCC2NC3=CC=C(C=C3C2C1)C(N)=O4271.1Standard polar33892256
N-Acetyl desmethyl frovatriptanCC(=O)NC1CCC2NC3=CC=C(C=C3C2C1)C(N)=O2766.5Standard non polar33892256
N-Acetyl desmethyl frovatriptanCC(=O)NC1CCC2NC3=CC=C(C=C3C2C1)C(N)=O3056.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
N-Acetyl desmethyl frovatriptan,1TMS,isomer #1CC(=O)NC1CCC2NC3=CC=C(C(=O)N[Si](C)(C)C)C=C3C2C12928.1Semi standard non polar33892256
N-Acetyl desmethyl frovatriptan,1TMS,isomer #1CC(=O)NC1CCC2NC3=CC=C(C(=O)N[Si](C)(C)C)C=C3C2C12762.9Standard non polar33892256
N-Acetyl desmethyl frovatriptan,1TMS,isomer #1CC(=O)NC1CCC2NC3=CC=C(C(=O)N[Si](C)(C)C)C=C3C2C13961.8Standard polar33892256
N-Acetyl desmethyl frovatriptan,1TMS,isomer #2CC(=O)N(C1CCC2NC3=CC=C(C(N)=O)C=C3C2C1)[Si](C)(C)C2811.7Semi standard non polar33892256
N-Acetyl desmethyl frovatriptan,1TMS,isomer #2CC(=O)N(C1CCC2NC3=CC=C(C(N)=O)C=C3C2C1)[Si](C)(C)C2734.6Standard non polar33892256
N-Acetyl desmethyl frovatriptan,1TMS,isomer #2CC(=O)N(C1CCC2NC3=CC=C(C(N)=O)C=C3C2C1)[Si](C)(C)C4034.9Standard polar33892256
N-Acetyl desmethyl frovatriptan,1TMS,isomer #3CC(=O)NC1CCC2C(C1)C1=CC(C(N)=O)=CC=C1N2[Si](C)(C)C2907.1Semi standard non polar33892256
N-Acetyl desmethyl frovatriptan,1TMS,isomer #3CC(=O)NC1CCC2C(C1)C1=CC(C(N)=O)=CC=C1N2[Si](C)(C)C2623.9Standard non polar33892256
N-Acetyl desmethyl frovatriptan,1TMS,isomer #3CC(=O)NC1CCC2C(C1)C1=CC(C(N)=O)=CC=C1N2[Si](C)(C)C3704.3Standard polar33892256
N-Acetyl desmethyl frovatriptan,2TMS,isomer #1CC(=O)N(C1CCC2NC3=CC=C(C(=O)N[Si](C)(C)C)C=C3C2C1)[Si](C)(C)C2856.6Semi standard non polar33892256
N-Acetyl desmethyl frovatriptan,2TMS,isomer #1CC(=O)N(C1CCC2NC3=CC=C(C(=O)N[Si](C)(C)C)C=C3C2C1)[Si](C)(C)C2784.5Standard non polar33892256
N-Acetyl desmethyl frovatriptan,2TMS,isomer #1CC(=O)N(C1CCC2NC3=CC=C(C(=O)N[Si](C)(C)C)C=C3C2C1)[Si](C)(C)C3708.3Standard polar33892256
N-Acetyl desmethyl frovatriptan,2TMS,isomer #2CC(=O)NC1CCC2C(C1)C1=CC(C(=O)N[Si](C)(C)C)=CC=C1N2[Si](C)(C)C2931.0Semi standard non polar33892256
N-Acetyl desmethyl frovatriptan,2TMS,isomer #2CC(=O)NC1CCC2C(C1)C1=CC(C(=O)N[Si](C)(C)C)=CC=C1N2[Si](C)(C)C2693.8Standard non polar33892256
N-Acetyl desmethyl frovatriptan,2TMS,isomer #2CC(=O)NC1CCC2C(C1)C1=CC(C(=O)N[Si](C)(C)C)=CC=C1N2[Si](C)(C)C3355.8Standard polar33892256
N-Acetyl desmethyl frovatriptan,2TMS,isomer #3CC(=O)NC1CCC2NC3=CC=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C3C2C12961.3Semi standard non polar33892256
N-Acetyl desmethyl frovatriptan,2TMS,isomer #3CC(=O)NC1CCC2NC3=CC=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C3C2C12871.5Standard non polar33892256
N-Acetyl desmethyl frovatriptan,2TMS,isomer #3CC(=O)NC1CCC2NC3=CC=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C3C2C13814.2Standard polar33892256
N-Acetyl desmethyl frovatriptan,2TMS,isomer #4CC(=O)N(C1CCC2C(C1)C1=CC(C(N)=O)=CC=C1N2[Si](C)(C)C)[Si](C)(C)C2794.3Semi standard non polar33892256
N-Acetyl desmethyl frovatriptan,2TMS,isomer #4CC(=O)N(C1CCC2C(C1)C1=CC(C(N)=O)=CC=C1N2[Si](C)(C)C)[Si](C)(C)C2686.2Standard non polar33892256
N-Acetyl desmethyl frovatriptan,2TMS,isomer #4CC(=O)N(C1CCC2C(C1)C1=CC(C(N)=O)=CC=C1N2[Si](C)(C)C)[Si](C)(C)C3529.7Standard polar33892256
N-Acetyl desmethyl frovatriptan,3TMS,isomer #1CC(=O)N(C1CCC2C(C1)C1=CC(C(=O)N[Si](C)(C)C)=CC=C1N2[Si](C)(C)C)[Si](C)(C)C2846.0Semi standard non polar33892256
N-Acetyl desmethyl frovatriptan,3TMS,isomer #1CC(=O)N(C1CCC2C(C1)C1=CC(C(=O)N[Si](C)(C)C)=CC=C1N2[Si](C)(C)C)[Si](C)(C)C2756.6Standard non polar33892256
N-Acetyl desmethyl frovatriptan,3TMS,isomer #1CC(=O)N(C1CCC2C(C1)C1=CC(C(=O)N[Si](C)(C)C)=CC=C1N2[Si](C)(C)C)[Si](C)(C)C3186.8Standard polar33892256
N-Acetyl desmethyl frovatriptan,3TMS,isomer #2CC(=O)N(C1CCC2NC3=CC=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C3C2C1)[Si](C)(C)C2868.7Semi standard non polar33892256
N-Acetyl desmethyl frovatriptan,3TMS,isomer #2CC(=O)N(C1CCC2NC3=CC=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C3C2C1)[Si](C)(C)C2919.2Standard non polar33892256
N-Acetyl desmethyl frovatriptan,3TMS,isomer #2CC(=O)N(C1CCC2NC3=CC=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C3C2C1)[Si](C)(C)C3524.7Standard polar33892256
N-Acetyl desmethyl frovatriptan,3TMS,isomer #3CC(=O)NC1CCC2C(C1)C1=CC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=CC=C1N2[Si](C)(C)C2892.8Semi standard non polar33892256
N-Acetyl desmethyl frovatriptan,3TMS,isomer #3CC(=O)NC1CCC2C(C1)C1=CC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=CC=C1N2[Si](C)(C)C2819.6Standard non polar33892256
N-Acetyl desmethyl frovatriptan,3TMS,isomer #3CC(=O)NC1CCC2C(C1)C1=CC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=CC=C1N2[Si](C)(C)C3214.4Standard polar33892256
N-Acetyl desmethyl frovatriptan,4TMS,isomer #1CC(=O)N(C1CCC2C(C1)C1=CC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=CC=C1N2[Si](C)(C)C)[Si](C)(C)C2866.2Semi standard non polar33892256
N-Acetyl desmethyl frovatriptan,4TMS,isomer #1CC(=O)N(C1CCC2C(C1)C1=CC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=CC=C1N2[Si](C)(C)C)[Si](C)(C)C2895.6Standard non polar33892256
N-Acetyl desmethyl frovatriptan,4TMS,isomer #1CC(=O)N(C1CCC2C(C1)C1=CC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=CC=C1N2[Si](C)(C)C)[Si](C)(C)C3084.2Standard polar33892256
N-Acetyl desmethyl frovatriptan,1TBDMS,isomer #1CC(=O)NC1CCC2NC3=CC=C(C(=O)N[Si](C)(C)C(C)(C)C)C=C3C2C13168.8Semi standard non polar33892256
N-Acetyl desmethyl frovatriptan,1TBDMS,isomer #1CC(=O)NC1CCC2NC3=CC=C(C(=O)N[Si](C)(C)C(C)(C)C)C=C3C2C13021.6Standard non polar33892256
N-Acetyl desmethyl frovatriptan,1TBDMS,isomer #1CC(=O)NC1CCC2NC3=CC=C(C(=O)N[Si](C)(C)C(C)(C)C)C=C3C2C13966.9Standard polar33892256
N-Acetyl desmethyl frovatriptan,1TBDMS,isomer #2CC(=O)N(C1CCC2NC3=CC=C(C(N)=O)C=C3C2C1)[Si](C)(C)C(C)(C)C3020.0Semi standard non polar33892256
N-Acetyl desmethyl frovatriptan,1TBDMS,isomer #2CC(=O)N(C1CCC2NC3=CC=C(C(N)=O)C=C3C2C1)[Si](C)(C)C(C)(C)C3007.3Standard non polar33892256
N-Acetyl desmethyl frovatriptan,1TBDMS,isomer #2CC(=O)N(C1CCC2NC3=CC=C(C(N)=O)C=C3C2C1)[Si](C)(C)C(C)(C)C4043.7Standard polar33892256
N-Acetyl desmethyl frovatriptan,1TBDMS,isomer #3CC(=O)NC1CCC2C(C1)C1=CC(C(N)=O)=CC=C1N2[Si](C)(C)C(C)(C)C3179.5Semi standard non polar33892256
N-Acetyl desmethyl frovatriptan,1TBDMS,isomer #3CC(=O)NC1CCC2C(C1)C1=CC(C(N)=O)=CC=C1N2[Si](C)(C)C(C)(C)C2868.6Standard non polar33892256
N-Acetyl desmethyl frovatriptan,1TBDMS,isomer #3CC(=O)NC1CCC2C(C1)C1=CC(C(N)=O)=CC=C1N2[Si](C)(C)C(C)(C)C3798.7Standard polar33892256
N-Acetyl desmethyl frovatriptan,2TBDMS,isomer #1CC(=O)N(C1CCC2NC3=CC=C(C(=O)N[Si](C)(C)C(C)(C)C)C=C3C2C1)[Si](C)(C)C(C)(C)C3279.1Semi standard non polar33892256
N-Acetyl desmethyl frovatriptan,2TBDMS,isomer #1CC(=O)N(C1CCC2NC3=CC=C(C(=O)N[Si](C)(C)C(C)(C)C)C=C3C2C1)[Si](C)(C)C(C)(C)C3320.8Standard non polar33892256
N-Acetyl desmethyl frovatriptan,2TBDMS,isomer #1CC(=O)N(C1CCC2NC3=CC=C(C(=O)N[Si](C)(C)C(C)(C)C)C=C3C2C1)[Si](C)(C)C(C)(C)C3742.8Standard polar33892256
N-Acetyl desmethyl frovatriptan,2TBDMS,isomer #2CC(=O)NC1CCC2C(C1)C1=CC(C(=O)N[Si](C)(C)C(C)(C)C)=CC=C1N2[Si](C)(C)C(C)(C)C3425.2Semi standard non polar33892256
N-Acetyl desmethyl frovatriptan,2TBDMS,isomer #2CC(=O)NC1CCC2C(C1)C1=CC(C(=O)N[Si](C)(C)C(C)(C)C)=CC=C1N2[Si](C)(C)C(C)(C)C3188.3Standard non polar33892256
N-Acetyl desmethyl frovatriptan,2TBDMS,isomer #2CC(=O)NC1CCC2C(C1)C1=CC(C(=O)N[Si](C)(C)C(C)(C)C)=CC=C1N2[Si](C)(C)C(C)(C)C3495.0Standard polar33892256
N-Acetyl desmethyl frovatriptan,2TBDMS,isomer #3CC(=O)NC1CCC2NC3=CC=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C3C2C13412.0Semi standard non polar33892256
N-Acetyl desmethyl frovatriptan,2TBDMS,isomer #3CC(=O)NC1CCC2NC3=CC=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C3C2C13338.1Standard non polar33892256
N-Acetyl desmethyl frovatriptan,2TBDMS,isomer #3CC(=O)NC1CCC2NC3=CC=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C3C2C13819.5Standard polar33892256
N-Acetyl desmethyl frovatriptan,2TBDMS,isomer #4CC(=O)N(C1CCC2C(C1)C1=CC(C(N)=O)=CC=C1N2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3277.1Semi standard non polar33892256
N-Acetyl desmethyl frovatriptan,2TBDMS,isomer #4CC(=O)N(C1CCC2C(C1)C1=CC(C(N)=O)=CC=C1N2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3190.9Standard non polar33892256
N-Acetyl desmethyl frovatriptan,2TBDMS,isomer #4CC(=O)N(C1CCC2C(C1)C1=CC(C(N)=O)=CC=C1N2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3603.1Standard polar33892256
N-Acetyl desmethyl frovatriptan,3TBDMS,isomer #1CC(=O)N(C1CCC2C(C1)C1=CC(C(=O)N[Si](C)(C)C(C)(C)C)=CC=C1N2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3469.7Semi standard non polar33892256
N-Acetyl desmethyl frovatriptan,3TBDMS,isomer #1CC(=O)N(C1CCC2C(C1)C1=CC(C(=O)N[Si](C)(C)C(C)(C)C)=CC=C1N2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3459.6Standard non polar33892256
N-Acetyl desmethyl frovatriptan,3TBDMS,isomer #1CC(=O)N(C1CCC2C(C1)C1=CC(C(=O)N[Si](C)(C)C(C)(C)C)=CC=C1N2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3446.6Standard polar33892256
N-Acetyl desmethyl frovatriptan,3TBDMS,isomer #2CC(=O)N(C1CCC2NC3=CC=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C3C2C1)[Si](C)(C)C(C)(C)C3503.9Semi standard non polar33892256
N-Acetyl desmethyl frovatriptan,3TBDMS,isomer #2CC(=O)N(C1CCC2NC3=CC=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C3C2C1)[Si](C)(C)C(C)(C)C3610.7Standard non polar33892256
N-Acetyl desmethyl frovatriptan,3TBDMS,isomer #2CC(=O)N(C1CCC2NC3=CC=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C3C2C1)[Si](C)(C)C(C)(C)C3658.0Standard polar33892256
N-Acetyl desmethyl frovatriptan,3TBDMS,isomer #3CC(=O)NC1CCC2C(C1)C1=CC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1N2[Si](C)(C)C(C)(C)C3609.2Semi standard non polar33892256
N-Acetyl desmethyl frovatriptan,3TBDMS,isomer #3CC(=O)NC1CCC2C(C1)C1=CC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1N2[Si](C)(C)C(C)(C)C3470.2Standard non polar33892256
N-Acetyl desmethyl frovatriptan,3TBDMS,isomer #3CC(=O)NC1CCC2C(C1)C1=CC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1N2[Si](C)(C)C(C)(C)C3430.4Standard polar33892256
N-Acetyl desmethyl frovatriptan,4TBDMS,isomer #1CC(=O)N(C1CCC2C(C1)C1=CC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1N2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3679.8Semi standard non polar33892256
N-Acetyl desmethyl frovatriptan,4TBDMS,isomer #1CC(=O)N(C1CCC2C(C1)C1=CC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1N2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3718.4Standard non polar33892256
N-Acetyl desmethyl frovatriptan,4TBDMS,isomer #1CC(=O)N(C1CCC2C(C1)C1=CC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1N2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3379.2Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - N-Acetyl desmethyl frovatriptan GC-MS (Non-derivatized) - 70eV, Positivesplash10-00du-2940000000-77da6966482cebbdb4e82017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Acetyl desmethyl frovatriptan 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 - N-Acetyl desmethyl frovatriptan 10V, Positive-QTOFsplash10-05fr-0090000000-abcb768631527761256b2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetyl desmethyl frovatriptan 20V, Positive-QTOFsplash10-0aor-0290000000-e6f852676edc3a4afc422017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetyl desmethyl frovatriptan 40V, Positive-QTOFsplash10-00rf-4930000000-749a4377d637246c15702017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetyl desmethyl frovatriptan 10V, Negative-QTOFsplash10-00di-0090000000-bd6274d8b5b0d2ebea712017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetyl desmethyl frovatriptan 20V, Negative-QTOFsplash10-008c-2190000000-2d93ff41da4a32f117db2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetyl desmethyl frovatriptan 40V, Negative-QTOFsplash10-0006-9000000000-0736179471e57ed9a63e2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetyl desmethyl frovatriptan 10V, Negative-QTOFsplash10-0ab9-9070000000-d961d16a2a13b958d1a22021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetyl desmethyl frovatriptan 20V, Negative-QTOFsplash10-05ai-5090000000-d237a381088db5d75bfd2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetyl desmethyl frovatriptan 40V, Negative-QTOFsplash10-0006-9740000000-d507ee3e432f5412c61e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetyl desmethyl frovatriptan 10V, Positive-QTOFsplash10-00di-0090000000-b97d70c1c685f6ea1a592021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetyl desmethyl frovatriptan 20V, Positive-QTOFsplash10-0avi-0090000000-a36c09453029a274716b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetyl desmethyl frovatriptan 40V, Positive-QTOFsplash10-01bi-0910000000-d1dfd61c50b33ed50a5c2021-09-22Wishart 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 Compound131770056
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