Showing metabocard for Acetaminophen (BMDB0001859)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesenzymes (4) Show 4 proteinsXML
Record Information
Version1.0
Creation Date2016-09-30 22:48:15 UTC
Update Date2020-05-11 20:39:37 UTC
BMDB IDBMDB0001859
Secondary Accession Numbers
  • BMDB01859
Metabolite Identification
Common NameAcetaminophen
DescriptionAcetaminophen, also known as paracetamol or apap, belongs to the class of organic compounds known as 1-hydroxy-2-unsubstituted benzenoids. These are phenols that are unsubstituted at the 2-position. Acetaminophen is a drug which is used for temporary relief of fever, minor aches, and pains. Acetaminophen exists as a solid, possibly soluble (in water), and an extremely weak basic (essentially neutral) compound (based on its pKa) molecule. Acetaminophen is a potentially toxic compound.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
4'-HydroxyacetanilideChEBI
4-(Acetylamino)phenolChEBI
4-AcetamidophenolChEBI
AcenolChEBI
AcetaminofenChEBI
AcetaminopheneChEBI
APAPChEBI
N-Acetyl-p-aminophenolChEBI
p-AcetamidophenolChEBI
p-AcetaminophenolChEBI
p-AcetylaminophenolChEBI
p-HydroxyacetanilideChEBI
p-HydroxyphenolacetamideChEBI
PanadolChEBI
ParacetamolumChEBI
TylenolChEBI
ParacetamolKegg
4-AcetaminophenolHMDB
4-HydroxyacetanilideHMDB
4-Hydroxyanilid kyseliny octoveHMDB
a-PerHMDB
A.F. anacinHMDB
AbenolHMDB
AbensanilHMDB
AbrolHMDB
AbroletHMDB
AcamolHMDB
Accu-tapHMDB
AcephenHMDB
AcertolHMDB
Aceta elixirHMDB
Aceta tabletsHMDB
AcetagesicHMDB
AcetalginHMDB
Acetaminophen unisertsHMDB
AcetamolHMDB
AcetofenHMDB
ActaminHMDB
Actamin extraHMDB
Actamin superHMDB
Actifed plusHMDB
Actimol chewable tabletsHMDB
Actimol children's suspensionHMDB
Actimol infants' suspensionHMDB
Actimol junior strength capletsHMDB
ActronHMDB
AfebrinHMDB
AfebrylHMDB
AferadolHMDB
AlgesidalHMDB
AlginaHMDB
AlgomolHMDB
AlgotropylHMDB
AllayHMDB
alpha-PerHMDB
AlpinyHMDB
AlpinylHMDB
AlvedonHMDB
AmadilHMDB
AminofenHMDB
Aminofen maxHMDB
Anacin-3HMDB
Anacin-3 extra strengthHMDB
Anadin dla dzieciHMDB
AnaflonHMDB
AnalterHMDB
AnapapHMDB
AndoxHMDB
AnelixHMDB
AnexsiaHMDB
Anexsia 10/660HMDB
Anexsia 5/325HMDB
Anexsia 7.5/325HMDB
Anexsia 7.5/650HMDB
AnhibaHMDB
AnoquanHMDB
Anti-algosHMDB
AntidolHMDB
ApacetHMDB
Apacet capsulesHMDB
Apacet elixirHMDB
Apacet extra strength capletsHMDB
Apacet extra strength tabletsHMDB
Apacet regular strength tabletsHMDB
ApadonHMDB
ApamidHMDB
ApamideHMDB
ApitrelalHMDB
Apo-acetaminophenHMDB
ArfenHMDB
AsetamHMDB
AsomalHMDB
AspacHMDB
Aspirin free anacin maximum strength capletsHMDB
Aspirin free anacin maximum strength gel capletsHMDB
Aspirin free anacin maximum strength tabletsHMDB
Aspirin-free anacinHMDB
Aspirin-free excedrin capletsHMDB
AsplinHMDB
Atasol capletsHMDB
Atasol dropsHMDB
Atasol forte capletsHMDB
Atasol forte tabletsHMDB
Atasol oral solutionHMDB
Atasol tabletsHMDB
AtralidonHMDB
BabikanHMDB
BacetamolHMDB
BancapHMDB
Bancap HCHMDB
BanesinHMDB
Bayer select allergy-sinusHMDB
Bayer select head coldHMDB
Bayer select headache painHMDB
Bayer select maximum strength headache pain relief formulaHMDB
Bayer select menstrual multi-symptomHMDB
Bayer select sinus pain reliefHMDB
Ben-u-ronHMDB
BenmyoHMDB
Bickie-molHMDB
BiocetamolHMDB
BucetHMDB
ButalbitalHMDB
ButapapHMDB
CadafenHMDB
CalapolHMDB
CalmanticoldHMDB
CalpolHMDB
Capital with codeineHMDB
CaptinHMDB
CausalonHMDB
CefalexHMDB
CetadolHMDB
Children'S acetaminophen elixir dropsHMDB
Children'S acetaminophen oral solutionHMDB
Children'S tylenol chewableHMDB
Claradol codeineHMDB
ClixodyneHMDB
CO-GesicHMDB
COD-Acamol forteHMDB
CodabrolHMDB
CodalginHMDB
CodapaneHMDB
CodicetHMDB
CodisalHMDB
Codisal forteHMDB
CodolipraneHMDB
Codral pain reliefHMDB
CofamolHMDB
ConacetolHMDB
Contac cough & sore throat formulaHMDB
Contra-schmerz pHMDB
CoricidinHMDB
Coricidin DHMDB
Coricidin sinusHMDB
CosutoneHMDB
Croix blancheHMDB
CuponolHMDB
CuradonHMDB
CurpolHMDB
CustodialHMDB
Dapa X-SHMDB
DarocetHMDB
DarvocetHMDB
Darvocet-N 50HMDB
DatrilHMDB
Datril extra-strengthHMDB
DaygripHMDB
DemiletsHMDB
DeminofenHMDB
DemocylHMDB
DemogripalHMDB
DesfebreHMDB
DhamolHMDB
DHC PlusHMDB
Dial-a-gesicHMDB
Dial-alpha-gesicHMDB
DimindolHMDB
DiroxHMDB
DisprolHMDB
Dol-stopHMDB
DolcorHMDB
DolefinHMDB
DolegrippinHMDB
Dolene ap-65HMDB
DolgesicHMDB
DolipraneHMDB
DolkoHMDB
DolofuginHMDB
DoloreductHMDB
DolorfugHMDB
Dolorol forteHMDB
DolorstopHMDB
DolotecHMDB
DolproneHMDB
DorocoffHMDB
DresanHMDB
Dristan cold no drowsinessHMDB
DristancitoHMDB
DuracetamolHMDB
Duradyne DHCHMDB
DurapanHMDB
DymadonHMDB
Dymadon coHMDB
Dymadon forteHMDB
DypapHMDB
EcosetolHMDB
ElixodyneHMDB
EmpracetHMDB
EndeconHMDB
EnelfaHMDB
EnerilHMDB
EsgicHMDB
Esgic-plusHMDB
Eu-medHMDB
ExcedrinHMDB
Excedrin capletsHMDB
Excedrin extra strength capletsHMDB
ExcipainHMDB
ExdolHMDB
Exdol strongHMDB
FanalgicHMDB
FarmadolHMDB
FebranineHMDB
FebrectalHMDB
FebrectolHMDB
FebrexHMDB
FebricetHMDB
FebridolHMDB
FebrilixHMDB
FebrinHMDB
FebrinolHMDB
Febro-gesicHMDB
FebrolinHMDB
FemcetHMDB
FendonHMDB
FensumHMDB
FepanilHMDB
Feverall junior strengthHMDB
Feverall sprinkle caps junior strengthHMDB
FevorHMDB
FinimalHMDB
FiniwehHMDB
FioricetHMDB
FluparmolHMDB
Fortalidon pHMDB
Freka-cetamolHMDB
Gattaphen THMDB
GelocatilHMDB
GelupraneHMDB
Genapap children's elixirHMDB
Genapap children's tabletsHMDB
Genapap extra strength capletsHMDB
Genapap extra strength tabletsHMDB
Genapap regular strength tabletsHMDB
Genebs extra strength capletsHMDB
Genebs regular strength tabletsHMDB
Genebs X-traHMDB
Geralgine-pHMDB
Gripin bebeHMDB
GrippostadHMDB
GynospasmineHMDB
HedexHMDB
Helon NHMDB
HomoolanHMDB
Hy-phenHMDB
Hycomine compoundHMDB
HydrocetHMDB
IldamolHMDB
InalgexHMDB
InfadropsHMDB
Infants' feverallHMDB
Influbene NHMDB
InjectapapHMDB
IntensinHMDB
JanupapHMDB
Junior disprolHMDB
KataprinHMDB
Kinder finimalHMDB
KorumHMDB
Kratofin simplexHMDB
LabamolHMDB
LekadolHMDB
LemgripHMDB
LemsipHMDB
LestempHMDB
LiquagesicHMDB
Liquigesic coHMDB
LiquiprinHMDB
Liquiprin children's elixirHMDB
Liquiprin infants" dropsHMDB
LonaridHMDB
Lonarid monoHMDB
Lorcet-HDHMDB
LortabHMDB
LupocetHMDB
LytecaHMDB
Lyteca syrupHMDB
MagnidolHMDB
Malex NHMDB
MalgisHMDB
MalidensHMDB
MaxadolHMDB
Medigesic plusHMDB
Medinol paediatricHMDB
MedocodeneHMDB
Melabon infantilHMDB
MexalenHMDB
Midol maximum strengthHMDB
Midol PM night time formulaHMDB
Midol regular strengthHMDB
Midol teen formulaHMDB
Migraleve yellowHMDB
MinafenHMDB
MinosetHMDB
MiralginHMDB
MomentumHMDB
mono PraecimedHMDB
MultinHMDB
N-(4-Hydroxyphenyl)acetamideHMDB
N-Acetyl-4-aminophenolHMDB
NaldegesicHMDB
NAPAHMDB
NapafenHMDB
NapapHMDB
NaprinolHMDB
NealgylHMDB
NebsHMDB
Neo-fepramolHMDB
NeoCitranHMDB
NeodolHMDB
NeodolitoHMDB
NeopapHMDB
NeotrendHMDB
NeuridonHMDB
New cortal for childrenHMDB
NilnOcenHMDB
NinaHMDB
NO-FebrilHMDB
NobedonHMDB
NodolexHMDB
NoralHMDB
NorcetHMDB
NorcoHMDB
O-AcetaminophenolHMDB
OltylHMDB
OralganHMDB
Oraphen-PDHMDB
OrtensanHMDB
OxycetHMDB
OxycocetHMDB
Oxycodone 2.5/apap 500HMDB
Oxycodone 5/apap 500HMDB
p-(Acetylamino)phenolHMDB
PacecoHMDB
PacemoHMDB
PacemolHMDB
PacetHMDB
PacimolHMDB
PaedialgonHMDB
PaedolHMDB
PainexHMDB
PaldesicHMDB
PamolHMDB
PanaceteHMDB
PanadeineHMDB
Panadeine coHMDB
PanadieneHMDB
Panado-coHMDB
Panado-co capletsHMDB
Panadol extra strengthHMDB
Panadol junior strength capletsHMDB
Panadol maximum strength capletsHMDB
Panadol maximum strength tabletsHMDB
PanaleveHMDB
PanamaxHMDB
PanasorbHMDB
PanasorbeHMDB
PanetsHMDB
PanexHMDB
PanodilHMDB
PanofenHMDB
PantalginHMDB
Papa-deine #3HMDB
Papa-deine #4HMDB
Para-suppoHMDB
Para-tabsHMDB
ParacemolHMDB
ParacenolHMDB
ParacetHMDB
Paracetamol alHMDB
Paracetamol antipanin pHMDB
Paracetamol basicsHMDB
Paracetamol BCHMDB
Paracetamol DCHMDB
Paracetamol dr. schmidgallHMDB
Paracetamol fecofarHMDB
Paracetamol genericonHMDB
Paracetamol hanselerHMDB
Paracetamol harkleyHMDB
Paracetamol heumannHMDB
Paracetamol hexalHMDB
Paracetamol italfarmacoHMDB
Paracetamol nycomedHMDB
Paracetamol PBHMDB
Paracetamol raffoHMDB
Paracetamol ratiopharmHMDB
Paracetamol roschHMDB
Paracetamol saarHMDB
Paracetamol smithkline beechamHMDB
Paracetamol stadaHMDB
Paracetamol von CTHMDB
Paracetamol winthropHMDB
ParacetamoleHMDB
ParacetamoloHMDB
ParacetanolHMDB
ParacetolHMDB
ParacinHMDB
ParacodHMDB
ParacodolHMDB
ParadorHMDB
ParadropsHMDB
ParakaptonHMDB
ParakeHMDB
ParalenHMDB
ParaliefHMDB
ParalinkHMDB
ParalyocHMDB
ParamolHMDB
ParamolanHMDB
ParanoxHMDB
ParapanHMDB
ParasedolHMDB
ParasinHMDB
ParaspenHMDB
ParcetolHMDB
ParelanHMDB
ParmolHMDB
ParogalHMDB
ParomaHMDB
PasolindHMDB
Pasolind NHMDB
PCM Paracetamol lichtensteinHMDB
Pe-tamHMDB
PediapirinHMDB
PediatrixHMDB
PedricHMDB
PercocetHMDB
Percocet-5HMDB
Percocet-demiHMDB
Percogesic with codeineHMDB
Perdolan monoHMDB
PhenaphenHMDB
Phenaphen capletsHMDB
Phenaphen w/codeineHMDB
PhendonHMDB
PhenipirinHMDB
PhogoglandinHMDB
PhrenilinHMDB
Phrenilin forteHMDB
PinexHMDB
PiraminHMDB
PirinasolHMDB
PlicetHMDB
PolmofenHMDB
PredimolHMDB
PredualitoHMDB
Prestwick_13HMDB
ProdolHMDB
PromptHMDB
ProntinaHMDB
PropacetHMDB
Propacet 100HMDB
Proval #3HMDB
PuernolHMDB
PulmofenHMDB
Pyregesic-CHMDB
PyrigesicHMDB
PyrinazineHMDB
PyromedHMDB
Quiet worldHMDB
RedutempHMDB
RelivHMDB
RemedolHMDB
Rhinex D-lay tabletsHMDB
RivalgylHMDB
RobigesicHMDB
Robitussin night reliefHMDB
Rockamol plusHMDB
RounoxHMDB
RoxicetHMDB
Roxicet 5/500HMDB
RoxiloxHMDB
RubieMolHMDB
RubophenHMDB
RupemolHMDB
SalzoneHMDB
SanicetHMDB
SanicopyrineHMDB
ScanolHMDB
ScentalgylHMDB
Scherzatabletten rezeptur 534HMDB
SchmerzexHMDB
SedalitoHMDB
SedapapHMDB
SemolacinHMDB
ServigesicHMDB
SeskamolHMDB
SetakopHMDB
SetamolHMDB
SetolHMDB
SifenolHMDB
SinasprilHMDB
Sine-OFF sinus medicine capletsHMDB
SinedolHMDB
SinmolHMDB
SinubidHMDB
SK-ApapHMDB
Snaplets-FRHMDB
Spalt fur die nachtHMDB
Spalt NHMDB
ST Joseph aspirin-freeHMDB
ST Joseph aspirin-free for childrenHMDB
St. joseph cold tablets for childrenHMDB
St. joseph fever reducerHMDB
StanbackHMDB
StopainHMDB
Sudafed severe cold formulaHMDB
Sudafed sinusHMDB
SunethetonHMDB
SupacHMDB
Supadol monoHMDB
SupofenHMDB
SuppapHMDB
Suppap-120HMDB
Suppap-325HMDB
Suppap-650HMDB
Supramol-mHMDB
Synalgos-DC-aHMDB
TabalginHMDB
TachiprinaHMDB
TalacenHMDB
Tapanol extra strength capletsHMDB
Tapanol extra strength tabletsHMDB
TaparHMDB
Tavist allergy/sinus/headacheHMDB
TazamolHMDB
TemloHMDB
TempanalHMDB
TempraHMDB
Tempra capletsHMDB
Tempra chewable tabletsHMDB
Tempra d.sHMDB
Tempra dropsHMDB
Tempra syrupHMDB
TenconHMDB
TermacetHMDB
TermalginHMDB
TermalgineHMDB
TermofrenHMDB
TheraFluHMDB
TibinideHMDB
TibizideHMDB
TiffyHMDB
TisinHMDB
TisiodrazidaHMDB
TitralganHMDB
TizideHMDB
Tocris-1706HMDB
Toximer pHMDB
TralgonHMDB
Treupel monHMDB
Treupel NHMDB
TreuphadolHMDB
TriadHMDB
Triaminic sore throat formulaHMDB
TriaprinHMDB
TricotonHMDB
TussapapHMDB
TycoletHMDB
TYLHMDB
Tylenol allergy sinusHMDB
Tylenol arthritis extended reliefHMDB
Tylenol capletsHMDB
Tylenol children's chewable tabletsHMDB
Tylenol children's elixirHMDB
Tylenol children's suspension liquidHMDB
Tylenol dropsHMDB
Tylenol elixirHMDB
Tylenol extra strength adult liquid pain relieverHMDB
Tylenol extra strength capletsHMDB
Tylenol extra strength gelcapsHMDB
Tylenol extra strength tabletsHMDB
Tylenol gelcapsHMDB
Tylenol infants dropsHMDB
Tylenol infants" suspension dropsHMDB
Tylenol junior strength capletsHMDB
Tylenol junior strength chewable tabletsHMDB
Tylenol regular strength capletsHMDB
Tylenol regular strength tabletsHMDB
Tylenol tabletsHMDB
TylexHMDB
Tylex CDHMDB
TylolHMDB
TyloxHMDB
Tylox-325HMDB
TymolHMDB
UltracetHMDB
UpsanolHMDB
UtraginHMDB
ValadolHMDB
ValgesicHMDB
ValorinHMDB
Valorin extraHMDB
VanquishHMDB
VeralginaHMDB
VermidonHMDB
VerpolHMDB
Viclor richetHMDB
VicodinHMDB
Vicodin esHMDB
Vicodin HPHMDB
VipsHMDB
VirufluHMDB
VivimedHMDB
VolpanHMDB
WygesicHMDB
ZatinolHMDB
ZolbenHMDB
AcetacoHMDB
Anacin3HMDB
N-(4-Hydroxyphenyl)acetanilideHMDB
AcetominophenHMDB
HydroxyacetanilideHMDB
AcetamidophenolHMDB
Anacin 3HMDB
Chemical FormulaC8H9NO2
Average Molecular Weight151.1626
Monoisotopic Molecular Weight151.063328537
IUPAC NameN-(4-hydroxyphenyl)acetamide
Traditional Nameacetaminophen
CAS Registry Number103-90-2
SMILES
CC(=O)NC1=CC=C(O)C=C1
InChI Identifier
InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)
InChI KeyRZVAJINKPMORJF-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as 1-hydroxy-2-unsubstituted benzenoids. These are phenols that are unsubstituted at the 2-position.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenols
Sub Class1-hydroxy-2-unsubstituted benzenoids
Direct Parent1-hydroxy-2-unsubstituted benzenoids
Alternative Parents
Substituents
  • 1-hydroxy-2-unsubstituted benzenoid
  • Monocyclic benzene moiety
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Carboximidic acid derivative
  • Carboximidic acid
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
StatusDetected but not Quantified
Origin
  • Endogenous
  • Exogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Cytoplasm
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point170 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility14 mg/mL at 25 °CNot Available
LogP0.46SANGSTER (1994)
Predicted Properties
PropertyValueSource
logP0.51ALOGPS
logP0.91ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)9.46ChemAxon
pKa (Strongest Basic)-4.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area49.33 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity42.9 m³·mol⁻¹ChemAxon
Polarizability15.52 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - GC-MS (2 TMS)splash10-0a4i-4971200000-17e6e1373f10ba4ec138View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-1900000000-df97f74a81da3a46a697View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-4900000000-ef277124e1b50b5f010eView in MoNA
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-0udi-0900000000-7aa6a54b74b345d91e37View in MoNA
GC-MSGC-MS Spectrum - GC-MS (Non-derivatized)splash10-0a4i-4971200000-17e6e1373f10ba4ec138View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-3900000000-070b8ab49f93898e0aa4View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-05gl-8930000000-76d6dca6afdf5945dba1View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-0zfr-0900000000-125e44ce332576a1e155View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-0udi-0900000000-7e46df4b4b653c90c258View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-0udi-0900000000-bb6e34d2d574a249d721View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-0udi-0900000000-2f45dd7efce38361f806View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-0pb9-0900000000-e48b48d64b6b985ab455View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-0a4i-0900000000-b72b0e33fd35512fe6deView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-0a4i-0900000000-97bcaa95f26159307d03View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-0udi-0900000000-c50b4b79792e2c2e68f9View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-0udi-0900000000-7e46df4b4b653c90c258View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-0udi-0900000000-2b07cd2813d3f23e88f1View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-0pb9-0900000000-5b92f09589afe838f23aView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-0a4i-0900000000-f0ca5ff6526b9f005034View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-0udi-0900000000-7e45ef71674dcdde9068View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 15V, Negativesplash10-0a4i-0900000000-f6d6bd9ad3bc874fabd5View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 35V, Negativesplash10-0a4i-0900000000-7ec733f46e03a5a79fc4View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 30V, Negativesplash10-0udi-0900000000-bb6e34d2d574a249d721View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 45V, Negativesplash10-0udi-0900000000-2f45dd7efce38361f806View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 30V, Negativesplash10-0udi-0900000000-7e46df4b4b653c90c258View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 35V, Negativesplash10-0zfr-0900000000-125e44ce332576a1e155View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 60V, Negativesplash10-0pb9-0900000000-e48b48d64b6b985ab455View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 75V, Negativesplash10-0a4i-0900000000-b72b0e33fd35512fe6deView in MoNA
LC-MS/MSLC-MS/MS Spectrum - 45V, Negativesplash10-0udi-0900000000-2b07cd2813d3f23e88f1View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 90V, Negativesplash10-0a4i-0900000000-97bcaa95f26159307d03View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 60V, Negativesplash10-0pb9-0900000000-5b92f09589afe838f23aView in MoNA
LC-MS/MSLC-MS/MS Spectrum - 75V, Negativesplash10-0a4i-0900000000-f0ca5ff6526b9f005034View in MoNA
MSMass Spectrum (Electron Ionization)splash10-0a4i-4900000000-ffdd0f8a1e6e450fc162View in MoNA
1D NMR1H NMR Spectrum (1D, 500 MHz, 5%_DMSO, experimental)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 400 MHz, DMSO-d6, experimental)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 22.53 MHz, DMSO-d6, experimental)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
2D NMR[1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, H2O, experimental)Not AvailableView in JSpectraViewer
Biological Properties
Cellular Locations
  • Cytoplasm
Biospecimen Locations
  • All Tissues
  • Milk
  • Placenta
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
All TissuesExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal
  • Not Applicable
 details
MilkDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
Normal		 details
PlacentaExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal
  • Not Applicable
 details
Abnormal Concentrations
Not Available
HMDB IDHMDB0001859
DrugBank IDDB00316
Phenol Explorer Compound IDNot Available
FooDB IDFDB022713
KNApSAcK IDC00044491
Chemspider ID1906
KEGG Compound IDC06804
BioCyc IDCPD-7669
BiGG IDNot Available
Wikipedia LinkAcetaminophen
METLIN ID6353
PubChem Compound1983
PDB IDNot Available
ChEBI ID46195
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Mung D, Li L: Applying quantitative metabolomics based on chemical isotope labeling LC-MS for detecting potential milk adulterant in human milk. Anal Chim Acta. 2018 Feb 25;1001:78-85. doi: 10.1016/j.aca.2017.11.019. Epub 2017 Nov 14. [PubMed:29291809 ]

Enzymes

Enzyme Details
1. Histidine triad nucleotide-binding protein 2, mitochondrial
General function:
Nucleotide transport and metabolism
Specific function:
Hydrolase probably involved in steroid biosynthesis. May play a role in apoptosis. Has adenosine phosphoramidase activity (By similarity).
Gene Name:
HINT2
Uniprot ID:
Q8SQ21
Molecular weight:
17147.0
Enzyme Details
2. Histidine triad nucleotide-binding protein 3
General function:
Nucleotide transport and metabolism
Specific function:
Hydrolyzes phosphoramidate and acyl-adenylate substrates.
Gene Name:
HINT3
Uniprot ID:
Q2YDJ4
Molecular weight:
20470.0
Enzyme Details
3. Histidine triad nucleotide-binding protein 1
General function:
Nucleotide transport and metabolism
Specific function:
Hydrolyzes purine nucleotide phosphoramidates with a single phosphate group, including adenosine 5'monophosphoramidate (AMP-NH2), adenosine 5'monophosphomorpholidate (AMP-morpholidate) and guanosine 5'monophosphomorpholidate (GMP-morpholidate). Hydrolyzes lysyl-AMP (AMP-N-epsilon-(N-alpha-acetyl lysine methyl ester)) generated by lysine tRNA ligase, as well as Met-AMP, His-AMP and Asp-AMP, lysyl-GMP (GMP-N-epsilon-(N-alpha-acetyl lysine methyl ester)) and AMP-N-alanine methyl ester. Can also convert adenosine 5'-O-phosphorothioate and guanosine 5'-O-phosphorothioate to the corresponding nucleoside 5'-O-phosphates with concomitant release of hydrogen sulfide. In addition, functions as scaffolding protein that modulates transcriptional activation by the LEF1/TCF1-CTNNB1 complex and by the complex formed with MITF and CTNNB1. Modulates p53/TP53 levels and p53/TP53-mediated apoptosis. Modulates proteasomal degradation of target proteins by the SCF (SKP2-CUL1-F-box protein) E3 ubiquitin-protein ligase complex (By similarity).
Gene Name:
HINT1
Uniprot ID:
P62958
Molecular weight:
13779.0
Enzyme Details
4. Histidine triad nucleotide binding protein 1
General function:
Nucleotide transport and metabolism
Specific function:
Not Available
Gene Name:
HINT1
Uniprot ID:
A1XEA3
Molecular weight:
6000.0