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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-08-26 21:35:51 UTC
Update Date2021-09-14 14:58:48 UTC
HMDB IDHMDB0242116
Secondary Accession NumbersNone
Metabolite Identification
Common NameS-(5-Acetamido-2-hydroxyphenyl)cysteine
DescriptionS-(5-Acetamido-2-hydroxyphenyl)cysteine, also known as 3-(cystein-S-yl)acetaminophen or acetaminophen cysteine conjugate, belongs to the class of organic compounds known as cysteine and derivatives. Cysteine and derivatives are compounds containing cysteine or a derivative thereof resulting from reaction of cysteine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. S-(5-Acetamido-2-hydroxyphenyl)cysteine is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a small amount of articles have been published on S-(5-Acetamido-2-hydroxyphenyl)cysteine.
Structure
Thumb
Synonyms
ValueSource
3-(Cystein-S-yl)acetaminophenChEBI
3-(Cystein-S-yl)paracetamolChEBI
Acetaminophen cysteine conjugateChEBI
Cysteine S-acetaminophen conjugateChEBI
Cysteine S-paracetamol conjugateChEBI
Paracetamol cysteine conjugateChEBI
Acetaminophen cysteine conjugic acidGenerator
Cysteine S-acetaminophen conjugic acidGenerator
Cysteine S-paracetamol conjugic acidGenerator
Paracetamol cysteine conjugic acidGenerator
Chemical FormulaC11H14N2O4S
Average Molecular Weight270.3
Monoisotopic Molecular Weight270.067428113
IUPAC Name2-amino-3-[(5-acetamido-2-hydroxyphenyl)sulfanyl]propanoic acid
Traditional Name2-amino-3-[(5-acetamido-2-hydroxyphenyl)sulfanyl]propanoic acid
CAS Registry NumberNot Available
SMILES
CC(=O)NC1=CC=C(O)C(SCC(N)C(O)=O)=C1
InChI Identifier
InChI=1S/C11H14N2O4S/c1-6(14)13-7-2-3-9(15)10(4-7)18-5-8(12)11(16)17/h2-4,8,15H,5,12H2,1H3,(H,13,14)(H,16,17)
InChI KeyLLHICPSCVFRWDT-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cysteine and derivatives. Cysteine and derivatives are compounds containing cysteine or a derivative thereof resulting from reaction of cysteine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentCysteine and derivatives
Alternative Parents
Substituents
  • Cysteine or derivatives
  • Alpha-amino acid
  • Acetanilide
  • N-acetylarylamine
  • Anilide
  • Aryl thioether
  • Thiophenol ether
  • N-arylamide
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Alkylarylthioether
  • Monocyclic benzene moiety
  • Benzenoid
  • Acetamide
  • Carboxamide group
  • Amino acid
  • Secondary carboxylic acid amide
  • Sulfenyl compound
  • Thioether
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organic nitrogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organosulfur compound
  • Primary aliphatic amine
  • Primary amine
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxide
  • Organic oxygen compound
  • Amine
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
DispositionNot Available
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
logP-2ALOGPS
logP-2.1ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)1.49ChemAxon
pKa (Strongest Basic)8.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area112.65 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity69.64 m³·mol⁻¹ChemAxon
Polarizability26.9 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+159.72130932474
DeepCCS[M-H]-157.36330932474
DeepCCS[M-2H]-190.2530932474
DeepCCS[M+Na]+165.81530932474
AllCCS[M+H]+159.032859911
AllCCS[M+H-H2O]+155.832859911
AllCCS[M+NH4]+162.032859911
AllCCS[M+Na]+162.832859911
AllCCS[M-H]-157.932859911
AllCCS[M+Na-2H]-158.332859911
AllCCS[M+HCOO]-158.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
S-(5-Acetamido-2-hydroxyphenyl)cysteineCC(=O)NC1=CC=C(O)C(SCC(N)C(O)=O)=C13970.2Standard polar33892256
S-(5-Acetamido-2-hydroxyphenyl)cysteineCC(=O)NC1=CC=C(O)C(SCC(N)C(O)=O)=C12779.1Standard non polar33892256
S-(5-Acetamido-2-hydroxyphenyl)cysteineCC(=O)NC1=CC=C(O)C(SCC(N)C(O)=O)=C12802.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
S-(5-Acetamido-2-hydroxyphenyl)cysteine,3TMS,isomer #1CC(=O)NC1=CC=C(O[Si](C)(C)C)C(SCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)=C12787.0Semi standard non polar33892256
S-(5-Acetamido-2-hydroxyphenyl)cysteine,3TMS,isomer #1CC(=O)NC1=CC=C(O[Si](C)(C)C)C(SCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)=C12532.2Standard non polar33892256
S-(5-Acetamido-2-hydroxyphenyl)cysteine,3TMS,isomer #1CC(=O)NC1=CC=C(O[Si](C)(C)C)C(SCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)=C13176.3Standard polar33892256
S-(5-Acetamido-2-hydroxyphenyl)cysteine,3TMS,isomer #2CC(=O)N(C1=CC=C(O[Si](C)(C)C)C(SCC(N)C(=O)O[Si](C)(C)C)=C1)[Si](C)(C)C2559.1Semi standard non polar33892256
S-(5-Acetamido-2-hydroxyphenyl)cysteine,3TMS,isomer #2CC(=O)N(C1=CC=C(O[Si](C)(C)C)C(SCC(N)C(=O)O[Si](C)(C)C)=C1)[Si](C)(C)C2443.0Standard non polar33892256
S-(5-Acetamido-2-hydroxyphenyl)cysteine,3TMS,isomer #2CC(=O)N(C1=CC=C(O[Si](C)(C)C)C(SCC(N)C(=O)O[Si](C)(C)C)=C1)[Si](C)(C)C3314.8Standard polar33892256
S-(5-Acetamido-2-hydroxyphenyl)cysteine,3TMS,isomer #3CC(=O)N(C1=CC=C(O[Si](C)(C)C)C(SCC(N[Si](C)(C)C)C(=O)O)=C1)[Si](C)(C)C2561.7Semi standard non polar33892256
S-(5-Acetamido-2-hydroxyphenyl)cysteine,3TMS,isomer #3CC(=O)N(C1=CC=C(O[Si](C)(C)C)C(SCC(N[Si](C)(C)C)C(=O)O)=C1)[Si](C)(C)C2503.3Standard non polar33892256
S-(5-Acetamido-2-hydroxyphenyl)cysteine,3TMS,isomer #3CC(=O)N(C1=CC=C(O[Si](C)(C)C)C(SCC(N[Si](C)(C)C)C(=O)O)=C1)[Si](C)(C)C3132.0Standard polar33892256
S-(5-Acetamido-2-hydroxyphenyl)cysteine,3TMS,isomer #4CC(=O)NC1=CC=C(O[Si](C)(C)C)C(SCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=C12899.8Semi standard non polar33892256
S-(5-Acetamido-2-hydroxyphenyl)cysteine,3TMS,isomer #4CC(=O)NC1=CC=C(O[Si](C)(C)C)C(SCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=C12633.4Standard non polar33892256
S-(5-Acetamido-2-hydroxyphenyl)cysteine,3TMS,isomer #4CC(=O)NC1=CC=C(O[Si](C)(C)C)C(SCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=C13316.5Standard polar33892256
S-(5-Acetamido-2-hydroxyphenyl)cysteine,3TMS,isomer #5CC(=O)N(C1=CC=C(O)C(SCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)=C1)[Si](C)(C)C2516.3Semi standard non polar33892256
S-(5-Acetamido-2-hydroxyphenyl)cysteine,3TMS,isomer #5CC(=O)N(C1=CC=C(O)C(SCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)=C1)[Si](C)(C)C2508.0Standard non polar33892256
S-(5-Acetamido-2-hydroxyphenyl)cysteine,3TMS,isomer #5CC(=O)N(C1=CC=C(O)C(SCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)=C1)[Si](C)(C)C3069.0Standard polar33892256
S-(5-Acetamido-2-hydroxyphenyl)cysteine,3TMS,isomer #6CC(=O)NC1=CC=C(O)C(SCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=C12845.4Semi standard non polar33892256
S-(5-Acetamido-2-hydroxyphenyl)cysteine,3TMS,isomer #6CC(=O)NC1=CC=C(O)C(SCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=C12635.3Standard non polar33892256
S-(5-Acetamido-2-hydroxyphenyl)cysteine,3TMS,isomer #6CC(=O)NC1=CC=C(O)C(SCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=C13286.5Standard polar33892256
S-(5-Acetamido-2-hydroxyphenyl)cysteine,3TMS,isomer #7CC(=O)N(C1=CC=C(O)C(SCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=C1)[Si](C)(C)C2690.4Semi standard non polar33892256
S-(5-Acetamido-2-hydroxyphenyl)cysteine,3TMS,isomer #7CC(=O)N(C1=CC=C(O)C(SCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=C1)[Si](C)(C)C2675.5Standard non polar33892256
S-(5-Acetamido-2-hydroxyphenyl)cysteine,3TMS,isomer #7CC(=O)N(C1=CC=C(O)C(SCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=C1)[Si](C)(C)C3246.6Standard polar33892256
S-(5-Acetamido-2-hydroxyphenyl)cysteine,4TMS,isomer #1CC(=O)N(C1=CC=C(O[Si](C)(C)C)C(SCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)=C1)[Si](C)(C)C2576.8Semi standard non polar33892256
S-(5-Acetamido-2-hydroxyphenyl)cysteine,4TMS,isomer #1CC(=O)N(C1=CC=C(O[Si](C)(C)C)C(SCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)=C1)[Si](C)(C)C2471.6Standard non polar33892256
S-(5-Acetamido-2-hydroxyphenyl)cysteine,4TMS,isomer #1CC(=O)N(C1=CC=C(O[Si](C)(C)C)C(SCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)=C1)[Si](C)(C)C2791.1Standard polar33892256
S-(5-Acetamido-2-hydroxyphenyl)cysteine,4TMS,isomer #2CC(=O)NC1=CC=C(O[Si](C)(C)C)C(SCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=C12892.7Semi standard non polar33892256
S-(5-Acetamido-2-hydroxyphenyl)cysteine,4TMS,isomer #2CC(=O)NC1=CC=C(O[Si](C)(C)C)C(SCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=C12642.4Standard non polar33892256
S-(5-Acetamido-2-hydroxyphenyl)cysteine,4TMS,isomer #2CC(=O)NC1=CC=C(O[Si](C)(C)C)C(SCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=C13023.6Standard polar33892256
S-(5-Acetamido-2-hydroxyphenyl)cysteine,4TMS,isomer #3CC(=O)N(C1=CC=C(O[Si](C)(C)C)C(SCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=C1)[Si](C)(C)C2716.5Semi standard non polar33892256
S-(5-Acetamido-2-hydroxyphenyl)cysteine,4TMS,isomer #3CC(=O)N(C1=CC=C(O[Si](C)(C)C)C(SCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=C1)[Si](C)(C)C2631.2Standard non polar33892256
S-(5-Acetamido-2-hydroxyphenyl)cysteine,4TMS,isomer #3CC(=O)N(C1=CC=C(O[Si](C)(C)C)C(SCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=C1)[Si](C)(C)C2966.1Standard polar33892256
S-(5-Acetamido-2-hydroxyphenyl)cysteine,4TMS,isomer #4CC(=O)N(C1=CC=C(O)C(SCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=C1)[Si](C)(C)C2665.3Semi standard non polar33892256
S-(5-Acetamido-2-hydroxyphenyl)cysteine,4TMS,isomer #4CC(=O)N(C1=CC=C(O)C(SCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=C1)[Si](C)(C)C2637.5Standard non polar33892256
S-(5-Acetamido-2-hydroxyphenyl)cysteine,4TMS,isomer #4CC(=O)N(C1=CC=C(O)C(SCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=C1)[Si](C)(C)C2946.3Standard polar33892256
S-(5-Acetamido-2-hydroxyphenyl)cysteine,5TMS,isomer #1CC(=O)N(C1=CC=C(O[Si](C)(C)C)C(SCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=C1)[Si](C)(C)C2733.8Semi standard non polar33892256
S-(5-Acetamido-2-hydroxyphenyl)cysteine,5TMS,isomer #1CC(=O)N(C1=CC=C(O[Si](C)(C)C)C(SCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=C1)[Si](C)(C)C2594.8Standard non polar33892256
S-(5-Acetamido-2-hydroxyphenyl)cysteine,5TMS,isomer #1CC(=O)N(C1=CC=C(O[Si](C)(C)C)C(SCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=C1)[Si](C)(C)C2713.5Standard polar33892256
S-(5-Acetamido-2-hydroxyphenyl)cysteine,3TBDMS,isomer #1CC(=O)NC1=CC=C(O[Si](C)(C)C(C)(C)C)C(SCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)=C13462.4Semi standard non polar33892256
S-(5-Acetamido-2-hydroxyphenyl)cysteine,3TBDMS,isomer #1CC(=O)NC1=CC=C(O[Si](C)(C)C(C)(C)C)C(SCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)=C13111.0Standard non polar33892256
S-(5-Acetamido-2-hydroxyphenyl)cysteine,3TBDMS,isomer #1CC(=O)NC1=CC=C(O[Si](C)(C)C(C)(C)C)C(SCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)=C13360.6Standard polar33892256
S-(5-Acetamido-2-hydroxyphenyl)cysteine,3TBDMS,isomer #2CC(=O)N(C1=CC=C(O[Si](C)(C)C(C)(C)C)C(SCC(N)C(=O)O[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C3180.9Semi standard non polar33892256
S-(5-Acetamido-2-hydroxyphenyl)cysteine,3TBDMS,isomer #2CC(=O)N(C1=CC=C(O[Si](C)(C)C(C)(C)C)C(SCC(N)C(=O)O[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C2980.6Standard non polar33892256
S-(5-Acetamido-2-hydroxyphenyl)cysteine,3TBDMS,isomer #2CC(=O)N(C1=CC=C(O[Si](C)(C)C(C)(C)C)C(SCC(N)C(=O)O[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C3468.5Standard polar33892256
S-(5-Acetamido-2-hydroxyphenyl)cysteine,3TBDMS,isomer #3CC(=O)N(C1=CC=C(O[Si](C)(C)C(C)(C)C)C(SCC(N[Si](C)(C)C(C)(C)C)C(=O)O)=C1)[Si](C)(C)C(C)(C)C3229.7Semi standard non polar33892256
S-(5-Acetamido-2-hydroxyphenyl)cysteine,3TBDMS,isomer #3CC(=O)N(C1=CC=C(O[Si](C)(C)C(C)(C)C)C(SCC(N[Si](C)(C)C(C)(C)C)C(=O)O)=C1)[Si](C)(C)C(C)(C)C3022.4Standard non polar33892256
S-(5-Acetamido-2-hydroxyphenyl)cysteine,3TBDMS,isomer #3CC(=O)N(C1=CC=C(O[Si](C)(C)C(C)(C)C)C(SCC(N[Si](C)(C)C(C)(C)C)C(=O)O)=C1)[Si](C)(C)C(C)(C)C3347.5Standard polar33892256
S-(5-Acetamido-2-hydroxyphenyl)cysteine,3TBDMS,isomer #4CC(=O)NC1=CC=C(O[Si](C)(C)C(C)(C)C)C(SCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C13607.8Semi standard non polar33892256
S-(5-Acetamido-2-hydroxyphenyl)cysteine,3TBDMS,isomer #4CC(=O)NC1=CC=C(O[Si](C)(C)C(C)(C)C)C(SCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C13177.8Standard non polar33892256
S-(5-Acetamido-2-hydroxyphenyl)cysteine,3TBDMS,isomer #4CC(=O)NC1=CC=C(O[Si](C)(C)C(C)(C)C)C(SCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C13442.4Standard polar33892256
S-(5-Acetamido-2-hydroxyphenyl)cysteine,3TBDMS,isomer #5CC(=O)N(C1=CC=C(O)C(SCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C3168.0Semi standard non polar33892256
S-(5-Acetamido-2-hydroxyphenyl)cysteine,3TBDMS,isomer #5CC(=O)N(C1=CC=C(O)C(SCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C3062.9Standard non polar33892256
S-(5-Acetamido-2-hydroxyphenyl)cysteine,3TBDMS,isomer #5CC(=O)N(C1=CC=C(O)C(SCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C3291.4Standard polar33892256
S-(5-Acetamido-2-hydroxyphenyl)cysteine,3TBDMS,isomer #6CC(=O)NC1=CC=C(O)C(SCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C13588.3Semi standard non polar33892256
S-(5-Acetamido-2-hydroxyphenyl)cysteine,3TBDMS,isomer #6CC(=O)NC1=CC=C(O)C(SCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C13228.3Standard non polar33892256
S-(5-Acetamido-2-hydroxyphenyl)cysteine,3TBDMS,isomer #6CC(=O)NC1=CC=C(O)C(SCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C13399.9Standard polar33892256
S-(5-Acetamido-2-hydroxyphenyl)cysteine,3TBDMS,isomer #7CC(=O)N(C1=CC=C(O)C(SCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C3397.1Semi standard non polar33892256
S-(5-Acetamido-2-hydroxyphenyl)cysteine,3TBDMS,isomer #7CC(=O)N(C1=CC=C(O)C(SCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C3190.4Standard non polar33892256
S-(5-Acetamido-2-hydroxyphenyl)cysteine,3TBDMS,isomer #7CC(=O)N(C1=CC=C(O)C(SCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C3389.8Standard polar33892256
S-(5-Acetamido-2-hydroxyphenyl)cysteine,4TBDMS,isomer #1CC(=O)N(C1=CC=C(O[Si](C)(C)C(C)(C)C)C(SCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C3382.3Semi standard non polar33892256
S-(5-Acetamido-2-hydroxyphenyl)cysteine,4TBDMS,isomer #1CC(=O)N(C1=CC=C(O[Si](C)(C)C(C)(C)C)C(SCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C3114.1Standard non polar33892256
S-(5-Acetamido-2-hydroxyphenyl)cysteine,4TBDMS,isomer #1CC(=O)N(C1=CC=C(O[Si](C)(C)C(C)(C)C)C(SCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C3190.5Standard polar33892256
S-(5-Acetamido-2-hydroxyphenyl)cysteine,4TBDMS,isomer #2CC(=O)NC1=CC=C(O[Si](C)(C)C(C)(C)C)C(SCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C13795.4Semi standard non polar33892256
S-(5-Acetamido-2-hydroxyphenyl)cysteine,4TBDMS,isomer #2CC(=O)NC1=CC=C(O[Si](C)(C)C(C)(C)C)C(SCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C13335.0Standard non polar33892256
S-(5-Acetamido-2-hydroxyphenyl)cysteine,4TBDMS,isomer #2CC(=O)NC1=CC=C(O[Si](C)(C)C(C)(C)C)C(SCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C13312.2Standard polar33892256
S-(5-Acetamido-2-hydroxyphenyl)cysteine,4TBDMS,isomer #3CC(=O)N(C1=CC=C(O[Si](C)(C)C(C)(C)C)C(SCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C3624.0Semi standard non polar33892256
S-(5-Acetamido-2-hydroxyphenyl)cysteine,4TBDMS,isomer #3CC(=O)N(C1=CC=C(O[Si](C)(C)C(C)(C)C)C(SCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C3222.6Standard non polar33892256
S-(5-Acetamido-2-hydroxyphenyl)cysteine,4TBDMS,isomer #3CC(=O)N(C1=CC=C(O[Si](C)(C)C(C)(C)C)C(SCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C3248.5Standard polar33892256
S-(5-Acetamido-2-hydroxyphenyl)cysteine,4TBDMS,isomer #4CC(=O)N(C1=CC=C(O)C(SCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C3577.4Semi standard non polar33892256
S-(5-Acetamido-2-hydroxyphenyl)cysteine,4TBDMS,isomer #4CC(=O)N(C1=CC=C(O)C(SCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C3310.4Standard non polar33892256
S-(5-Acetamido-2-hydroxyphenyl)cysteine,4TBDMS,isomer #4CC(=O)N(C1=CC=C(O)C(SCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C3241.5Standard polar33892256
S-(5-Acetamido-2-hydroxyphenyl)cysteine,5TBDMS,isomer #1CC(=O)N(C1=CC=C(O[Si](C)(C)C(C)(C)C)C(SCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C3799.4Semi standard non polar33892256
S-(5-Acetamido-2-hydroxyphenyl)cysteine,5TBDMS,isomer #1CC(=O)N(C1=CC=C(O[Si](C)(C)C(C)(C)C)C(SCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C3330.5Standard non polar33892256
S-(5-Acetamido-2-hydroxyphenyl)cysteine,5TBDMS,isomer #1CC(=O)N(C1=CC=C(O[Si](C)(C)C(C)(C)C)C(SCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C3170.3Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - S-(5-Acetamido-2-hydroxyphenyl)cysteine GC-MS (Non-derivatized) - 70eV, Positivesplash10-000x-9760000000-d5f4fc275a95c6eca7172021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - S-(5-Acetamido-2-hydroxyphenyl)cysteine 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 - S-(5-Acetamido-2-hydroxyphenyl)cysteine 10V, Positive-QTOFsplash10-00di-0390000000-b5ff74044c51f1f5bad72021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-(5-Acetamido-2-hydroxyphenyl)cysteine 20V, Positive-QTOFsplash10-0pc3-0900000000-1e23c5269fb36830da892021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-(5-Acetamido-2-hydroxyphenyl)cysteine 40V, Positive-QTOFsplash10-05c7-5900000000-f93e83bf24c7a51a95f32021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-(5-Acetamido-2-hydroxyphenyl)cysteine 10V, Negative-QTOFsplash10-000f-0910000000-d42f013686a13d3a39f42021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-(5-Acetamido-2-hydroxyphenyl)cysteine 20V, Negative-QTOFsplash10-000l-0900000000-c5c066b83fa763bc78a82021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-(5-Acetamido-2-hydroxyphenyl)cysteine 40V, Negative-QTOFsplash10-000j-0900000000-aaca159d229190d57ea72021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
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 ID4403253
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5233914
PDB IDNot Available
ChEBI ID133066
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. Kong SW, Hernandez-Ferrer C: Assessment of coverage for endogenous metabolites and exogenous chemical compounds using an untargeted metabolomics platform. Pac Symp Biocomput. 2020;25:587-598. [PubMed:31797630 ]