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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 23:18:34 UTC
Update Date2021-09-26 22:55:15 UTC
HMDB IDHMDB0246279
Secondary Accession NumbersNone
Metabolite Identification
Common NameN-[3-[(1S)-1-[(6R)-2,4-Dioxo-6-(2-phenylethyl)-6-propyloxan-3-yl]propyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide
DescriptionN-[3-[(1S)-1-[(6R)-2,4-Dioxo-6-(2-phenylethyl)-6-propyloxan-3-yl]propyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide belongs to the class of organic compounds known as linear diarylheptanoids. These are diarylheptanoids with an open heptane chain. The two aromatic rings are linked only by the heptane chain. Based on a literature review very few articles have been published on N-[3-[(1S)-1-[(6R)-2,4-Dioxo-6-(2-phenylethyl)-6-propyloxan-3-yl]propyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-[3-[(1s)-1-[(6r)-2,4-dioxo-6-(2-phenylethyl)-6-propyloxan-3-yl]propyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-[3-[(1S)-1-[(6R)-2,4-Dioxo-6-(2-phenylethyl)-6-propyloxan-3-yl]propyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
Thumb
Synonyms
ValueSource
N-[3-[(1S)-1-[(6R)-2,4-Dioxo-6-(2-phenylethyl)-6-propyloxan-3-yl]propyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulphonamideGenerator
Chemical FormulaC31H33F3N2O5S
Average Molecular Weight602.67
Monoisotopic Molecular Weight602.206227834
IUPAC NameN-(3-{1-[2,4-dioxo-6-(2-phenylethyl)-6-propyloxan-3-yl]propyl}phenyl)-5-(trifluoromethyl)pyridine-2-sulfonamide
Traditional NameN-(3-{1-[2,4-dioxo-6-(2-phenylethyl)-6-propyloxan-3-yl]propyl}phenyl)-5-(trifluoromethyl)pyridine-2-sulfonamide
CAS Registry NumberNot Available
SMILES
CCCC1(CCC2=CC=CC=C2)CC(=O)C(C(CC)C2=CC(NS(=O)(=O)C3=NC=C(C=C3)C(F)(F)F)=CC=C2)C(=O)O1
InChI Identifier
InChI=1S/C31H33F3N2O5S/c1-3-16-30(17-15-21-9-6-5-7-10-21)19-26(37)28(29(38)41-30)25(4-2)22-11-8-12-24(18-22)36-42(39,40)27-14-13-23(20-35-27)31(32,33)34/h5-14,18,20,25,28,36H,3-4,15-17,19H2,1-2H3
InChI KeyMYXACKZCYFKMTE-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as linear diarylheptanoids. These are diarylheptanoids with an open heptane chain. The two aromatic rings are linked only by the heptane chain.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassDiarylheptanoids
Sub ClassLinear diarylheptanoids
Direct ParentLinear diarylheptanoids
Alternative Parents
Substituents
  • Linear 1,7-diphenylheptane skeleton
  • Sulfanilide
  • Pyridine-2-sulfonamide
  • Phenylpropane
  • Delta_valerolactone
  • Delta valerolactone
  • Benzenoid
  • 1,3-dicarbonyl compound
  • Organosulfonic acid amide
  • Pyridine
  • Oxane
  • Monocyclic benzene moiety
  • Heteroaromatic compound
  • Aminosulfonyl compound
  • Sulfonyl
  • Organosulfonic acid or derivatives
  • Organic sulfonic acid or derivatives
  • Cyclic ketone
  • Lactone
  • Ketone
  • Carboxylic acid ester
  • Oxacycle
  • Azacycle
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organofluoride
  • Organohalogen compound
  • Carbonyl group
  • Alkyl halide
  • Alkyl fluoride
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic 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
logP5.97ALOGPS
logP7.44ChemAxon
logS-6.5ALOGPS
pKa (Strongest Acidic)5.96ChemAxon
pKa (Strongest Basic)-3.3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area102.43 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity152.23 m³·mol⁻¹ChemAxon
Polarizability60.53 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+222.39930932474
DeepCCS[M-H]-220.2730932474
DeepCCS[M-2H]-253.51230932474
DeepCCS[M+Na]+228.1430932474
AllCCS[M+H]+239.632859911
AllCCS[M+H-H2O]+238.332859911
AllCCS[M+NH4]+240.932859911
AllCCS[M+Na]+241.232859911
AllCCS[M-H]-232.132859911
AllCCS[M+Na-2H]-234.732859911
AllCCS[M+HCOO]-237.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
N-[3-[(1S)-1-[(6R)-2,4-Dioxo-6-(2-phenylethyl)-6-propyloxan-3-yl]propyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamideCCCC1(CCC2=CC=CC=C2)CC(=O)C(C(CC)C2=CC(NS(=O)(=O)C3=NC=C(C=C3)C(F)(F)F)=CC=C2)C(=O)O15479.4Standard polar33892256
N-[3-[(1S)-1-[(6R)-2,4-Dioxo-6-(2-phenylethyl)-6-propyloxan-3-yl]propyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamideCCCC1(CCC2=CC=CC=C2)CC(=O)C(C(CC)C2=CC(NS(=O)(=O)C3=NC=C(C=C3)C(F)(F)F)=CC=C2)C(=O)O13842.0Standard non polar33892256
N-[3-[(1S)-1-[(6R)-2,4-Dioxo-6-(2-phenylethyl)-6-propyloxan-3-yl]propyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamideCCCC1(CCC2=CC=CC=C2)CC(=O)C(C(CC)C2=CC(NS(=O)(=O)C3=NC=C(C=C3)C(F)(F)F)=CC=C2)C(=O)O13976.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
N-[3-[(1S)-1-[(6R)-2,4-Dioxo-6-(2-phenylethyl)-6-propyloxan-3-yl]propyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide,1TMS,isomer #1CCCC1(CCC2=CC=CC=C2)CC(O[Si](C)(C)C)=C(C(CC)C2=CC=CC(NS(=O)(=O)C3=CC=C(C(F)(F)F)C=N3)=C2)C(=O)O13871.9Semi standard non polar33892256
N-[3-[(1S)-1-[(6R)-2,4-Dioxo-6-(2-phenylethyl)-6-propyloxan-3-yl]propyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide,1TMS,isomer #1CCCC1(CCC2=CC=CC=C2)CC(O[Si](C)(C)C)=C(C(CC)C2=CC=CC(NS(=O)(=O)C3=CC=C(C(F)(F)F)C=N3)=C2)C(=O)O13758.8Standard non polar33892256
N-[3-[(1S)-1-[(6R)-2,4-Dioxo-6-(2-phenylethyl)-6-propyloxan-3-yl]propyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide,1TMS,isomer #1CCCC1(CCC2=CC=CC=C2)CC(O[Si](C)(C)C)=C(C(CC)C2=CC=CC(NS(=O)(=O)C3=CC=C(C(F)(F)F)C=N3)=C2)C(=O)O14966.7Standard polar33892256
N-[3-[(1S)-1-[(6R)-2,4-Dioxo-6-(2-phenylethyl)-6-propyloxan-3-yl]propyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide,1TMS,isomer #2CCCC1(CCC2=CC=CC=C2)C=C(O[Si](C)(C)C)C(C(CC)C2=CC=CC(NS(=O)(=O)C3=CC=C(C(F)(F)F)C=N3)=C2)C(=O)O13833.9Semi standard non polar33892256
N-[3-[(1S)-1-[(6R)-2,4-Dioxo-6-(2-phenylethyl)-6-propyloxan-3-yl]propyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide,1TMS,isomer #2CCCC1(CCC2=CC=CC=C2)C=C(O[Si](C)(C)C)C(C(CC)C2=CC=CC(NS(=O)(=O)C3=CC=C(C(F)(F)F)C=N3)=C2)C(=O)O13754.9Standard non polar33892256
N-[3-[(1S)-1-[(6R)-2,4-Dioxo-6-(2-phenylethyl)-6-propyloxan-3-yl]propyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide,1TMS,isomer #2CCCC1(CCC2=CC=CC=C2)C=C(O[Si](C)(C)C)C(C(CC)C2=CC=CC(NS(=O)(=O)C3=CC=C(C(F)(F)F)C=N3)=C2)C(=O)O14954.7Standard polar33892256
N-[3-[(1S)-1-[(6R)-2,4-Dioxo-6-(2-phenylethyl)-6-propyloxan-3-yl]propyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide,1TMS,isomer #3CCCC1(CCC2=CC=CC=C2)CC(=O)C(C(CC)C2=CC=CC(N([Si](C)(C)C)S(=O)(=O)C3=CC=C(C(F)(F)F)C=N3)=C2)C(=O)O13861.6Semi standard non polar33892256
N-[3-[(1S)-1-[(6R)-2,4-Dioxo-6-(2-phenylethyl)-6-propyloxan-3-yl]propyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide,1TMS,isomer #3CCCC1(CCC2=CC=CC=C2)CC(=O)C(C(CC)C2=CC=CC(N([Si](C)(C)C)S(=O)(=O)C3=CC=C(C(F)(F)F)C=N3)=C2)C(=O)O13881.2Standard non polar33892256
N-[3-[(1S)-1-[(6R)-2,4-Dioxo-6-(2-phenylethyl)-6-propyloxan-3-yl]propyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide,1TMS,isomer #3CCCC1(CCC2=CC=CC=C2)CC(=O)C(C(CC)C2=CC=CC(N([Si](C)(C)C)S(=O)(=O)C3=CC=C(C(F)(F)F)C=N3)=C2)C(=O)O14877.7Standard polar33892256
N-[3-[(1S)-1-[(6R)-2,4-Dioxo-6-(2-phenylethyl)-6-propyloxan-3-yl]propyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide,2TMS,isomer #1CCCC1(CCC2=CC=CC=C2)CC(O[Si](C)(C)C)=C(C(CC)C2=CC=CC(N([Si](C)(C)C)S(=O)(=O)C3=CC=C(C(F)(F)F)C=N3)=C2)C(=O)O13804.2Semi standard non polar33892256
N-[3-[(1S)-1-[(6R)-2,4-Dioxo-6-(2-phenylethyl)-6-propyloxan-3-yl]propyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide,2TMS,isomer #1CCCC1(CCC2=CC=CC=C2)CC(O[Si](C)(C)C)=C(C(CC)C2=CC=CC(N([Si](C)(C)C)S(=O)(=O)C3=CC=C(C(F)(F)F)C=N3)=C2)C(=O)O13921.2Standard non polar33892256
N-[3-[(1S)-1-[(6R)-2,4-Dioxo-6-(2-phenylethyl)-6-propyloxan-3-yl]propyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide,2TMS,isomer #1CCCC1(CCC2=CC=CC=C2)CC(O[Si](C)(C)C)=C(C(CC)C2=CC=CC(N([Si](C)(C)C)S(=O)(=O)C3=CC=C(C(F)(F)F)C=N3)=C2)C(=O)O14734.3Standard polar33892256
N-[3-[(1S)-1-[(6R)-2,4-Dioxo-6-(2-phenylethyl)-6-propyloxan-3-yl]propyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide,2TMS,isomer #2CCCC1(CCC2=CC=CC=C2)C=C(O[Si](C)(C)C)C(C(CC)C2=CC=CC(N([Si](C)(C)C)S(=O)(=O)C3=CC=C(C(F)(F)F)C=N3)=C2)C(=O)O13791.5Semi standard non polar33892256
N-[3-[(1S)-1-[(6R)-2,4-Dioxo-6-(2-phenylethyl)-6-propyloxan-3-yl]propyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide,2TMS,isomer #2CCCC1(CCC2=CC=CC=C2)C=C(O[Si](C)(C)C)C(C(CC)C2=CC=CC(N([Si](C)(C)C)S(=O)(=O)C3=CC=C(C(F)(F)F)C=N3)=C2)C(=O)O13894.3Standard non polar33892256
N-[3-[(1S)-1-[(6R)-2,4-Dioxo-6-(2-phenylethyl)-6-propyloxan-3-yl]propyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide,2TMS,isomer #2CCCC1(CCC2=CC=CC=C2)C=C(O[Si](C)(C)C)C(C(CC)C2=CC=CC(N([Si](C)(C)C)S(=O)(=O)C3=CC=C(C(F)(F)F)C=N3)=C2)C(=O)O14732.9Standard polar33892256
N-[3-[(1S)-1-[(6R)-2,4-Dioxo-6-(2-phenylethyl)-6-propyloxan-3-yl]propyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide,1TBDMS,isomer #1CCCC1(CCC2=CC=CC=C2)CC(O[Si](C)(C)C(C)(C)C)=C(C(CC)C2=CC=CC(NS(=O)(=O)C3=CC=C(C(F)(F)F)C=N3)=C2)C(=O)O14060.0Semi standard non polar33892256
N-[3-[(1S)-1-[(6R)-2,4-Dioxo-6-(2-phenylethyl)-6-propyloxan-3-yl]propyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide,1TBDMS,isomer #1CCCC1(CCC2=CC=CC=C2)CC(O[Si](C)(C)C(C)(C)C)=C(C(CC)C2=CC=CC(NS(=O)(=O)C3=CC=C(C(F)(F)F)C=N3)=C2)C(=O)O13957.2Standard non polar33892256
N-[3-[(1S)-1-[(6R)-2,4-Dioxo-6-(2-phenylethyl)-6-propyloxan-3-yl]propyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide,1TBDMS,isomer #1CCCC1(CCC2=CC=CC=C2)CC(O[Si](C)(C)C(C)(C)C)=C(C(CC)C2=CC=CC(NS(=O)(=O)C3=CC=C(C(F)(F)F)C=N3)=C2)C(=O)O14965.8Standard polar33892256
N-[3-[(1S)-1-[(6R)-2,4-Dioxo-6-(2-phenylethyl)-6-propyloxan-3-yl]propyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide,1TBDMS,isomer #2CCCC1(CCC2=CC=CC=C2)C=C(O[Si](C)(C)C(C)(C)C)C(C(CC)C2=CC=CC(NS(=O)(=O)C3=CC=C(C(F)(F)F)C=N3)=C2)C(=O)O14014.0Semi standard non polar33892256
N-[3-[(1S)-1-[(6R)-2,4-Dioxo-6-(2-phenylethyl)-6-propyloxan-3-yl]propyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide,1TBDMS,isomer #2CCCC1(CCC2=CC=CC=C2)C=C(O[Si](C)(C)C(C)(C)C)C(C(CC)C2=CC=CC(NS(=O)(=O)C3=CC=C(C(F)(F)F)C=N3)=C2)C(=O)O13932.4Standard non polar33892256
N-[3-[(1S)-1-[(6R)-2,4-Dioxo-6-(2-phenylethyl)-6-propyloxan-3-yl]propyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide,1TBDMS,isomer #2CCCC1(CCC2=CC=CC=C2)C=C(O[Si](C)(C)C(C)(C)C)C(C(CC)C2=CC=CC(NS(=O)(=O)C3=CC=C(C(F)(F)F)C=N3)=C2)C(=O)O14957.2Standard polar33892256
N-[3-[(1S)-1-[(6R)-2,4-Dioxo-6-(2-phenylethyl)-6-propyloxan-3-yl]propyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide,1TBDMS,isomer #3CCCC1(CCC2=CC=CC=C2)CC(=O)C(C(CC)C2=CC=CC(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C3=CC=C(C(F)(F)F)C=N3)=C2)C(=O)O14042.4Semi standard non polar33892256
N-[3-[(1S)-1-[(6R)-2,4-Dioxo-6-(2-phenylethyl)-6-propyloxan-3-yl]propyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide,1TBDMS,isomer #3CCCC1(CCC2=CC=CC=C2)CC(=O)C(C(CC)C2=CC=CC(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C3=CC=C(C(F)(F)F)C=N3)=C2)C(=O)O14097.7Standard non polar33892256
N-[3-[(1S)-1-[(6R)-2,4-Dioxo-6-(2-phenylethyl)-6-propyloxan-3-yl]propyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide,1TBDMS,isomer #3CCCC1(CCC2=CC=CC=C2)CC(=O)C(C(CC)C2=CC=CC(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C3=CC=C(C(F)(F)F)C=N3)=C2)C(=O)O14832.8Standard polar33892256
N-[3-[(1S)-1-[(6R)-2,4-Dioxo-6-(2-phenylethyl)-6-propyloxan-3-yl]propyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide,2TBDMS,isomer #1CCCC1(CCC2=CC=CC=C2)CC(O[Si](C)(C)C(C)(C)C)=C(C(CC)C2=CC=CC(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C3=CC=C(C(F)(F)F)C=N3)=C2)C(=O)O14163.3Semi standard non polar33892256
N-[3-[(1S)-1-[(6R)-2,4-Dioxo-6-(2-phenylethyl)-6-propyloxan-3-yl]propyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide,2TBDMS,isomer #1CCCC1(CCC2=CC=CC=C2)CC(O[Si](C)(C)C(C)(C)C)=C(C(CC)C2=CC=CC(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C3=CC=C(C(F)(F)F)C=N3)=C2)C(=O)O14352.7Standard non polar33892256
N-[3-[(1S)-1-[(6R)-2,4-Dioxo-6-(2-phenylethyl)-6-propyloxan-3-yl]propyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide,2TBDMS,isomer #1CCCC1(CCC2=CC=CC=C2)CC(O[Si](C)(C)C(C)(C)C)=C(C(CC)C2=CC=CC(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C3=CC=C(C(F)(F)F)C=N3)=C2)C(=O)O14727.2Standard polar33892256
N-[3-[(1S)-1-[(6R)-2,4-Dioxo-6-(2-phenylethyl)-6-propyloxan-3-yl]propyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide,2TBDMS,isomer #2CCCC1(CCC2=CC=CC=C2)C=C(O[Si](C)(C)C(C)(C)C)C(C(CC)C2=CC=CC(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C3=CC=C(C(F)(F)F)C=N3)=C2)C(=O)O14124.8Semi standard non polar33892256
N-[3-[(1S)-1-[(6R)-2,4-Dioxo-6-(2-phenylethyl)-6-propyloxan-3-yl]propyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide,2TBDMS,isomer #2CCCC1(CCC2=CC=CC=C2)C=C(O[Si](C)(C)C(C)(C)C)C(C(CC)C2=CC=CC(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C3=CC=C(C(F)(F)F)C=N3)=C2)C(=O)O14296.9Standard non polar33892256
N-[3-[(1S)-1-[(6R)-2,4-Dioxo-6-(2-phenylethyl)-6-propyloxan-3-yl]propyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide,2TBDMS,isomer #2CCCC1(CCC2=CC=CC=C2)C=C(O[Si](C)(C)C(C)(C)C)C(C(CC)C2=CC=CC(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C3=CC=C(C(F)(F)F)C=N3)=C2)C(=O)O14729.9Standard polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-[3-[(1S)-1-[(6R)-2,4-Dioxo-6-(2-phenylethyl)-6-propyloxan-3-yl]propyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide 10V, Positive-QTOFsplash10-0udi-2000129000-42ac50138796aa52a8fd2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-[3-[(1S)-1-[(6R)-2,4-Dioxo-6-(2-phenylethyl)-6-propyloxan-3-yl]propyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide 20V, Positive-QTOFsplash10-0k96-6512395000-ff954c357ebe177efb9f2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-[3-[(1S)-1-[(6R)-2,4-Dioxo-6-(2-phenylethyl)-6-propyloxan-3-yl]propyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide 40V, Positive-QTOFsplash10-0aor-2912000000-27616c5e64335fe6ce862021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-[3-[(1S)-1-[(6R)-2,4-Dioxo-6-(2-phenylethyl)-6-propyloxan-3-yl]propyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide 10V, Negative-QTOFsplash10-0udi-0000009000-02248447953cce25684c2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-[3-[(1S)-1-[(6R)-2,4-Dioxo-6-(2-phenylethyl)-6-propyloxan-3-yl]propyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide 20V, Negative-QTOFsplash10-0udi-2210379000-9d563d6f53f1b9a1a1912021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-[3-[(1S)-1-[(6R)-2,4-Dioxo-6-(2-phenylethyl)-6-propyloxan-3-yl]propyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide 40V, Negative-QTOFsplash10-000x-2319220000-e5e9ede70f5b8c7f652f2021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal 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 ID21201580
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound54098558
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 References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]