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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2017-11-16 23:03:18 UTC
Update Date2022-09-22 18:34:31 UTC
HMDB IDHMDB0240217
Secondary Accession NumbersNone
Metabolite Identification
Common Name3-(Cystein-S-yl)acetaminophen
Description3-(Cystein-S-yl)paracetamol belongs to the class of organic compounds known as l-cysteine-s-conjugates. L-cysteine-S-conjugates are compounds containing L-cysteine where the thio-group is conjugated. Based on a literature review very few articles have been published on 3-(Cystein-S-yl)paracetamol.
Structure
Data?1563892730
Synonyms
ValueSource
3-(Cystein-S-yl)acetaminophenMeSH
3-(Cystein-S-yl)paracetamolHMDB, MeSH
S-[5-(Acetylamino)-2-hydroxyphenyl]-L-cysteineHMDB
S-(5-Acetamido-2-hydroxyphenyl)cysteineHMDB
3-CysteinylacetaminophenHMDB
Paracetamol-cysteineHMDB
PCM-CHMDB
(2R)-2-Amino-3-({2-hydroxy-5-[(1-hydroxyethylidene)amino]phenyl}sulfanyl)propanoateGenerator
(2R)-2-Amino-3-({2-hydroxy-5-[(1-hydroxyethylidene)amino]phenyl}sulphanyl)propanoateGenerator
(2R)-2-Amino-3-({2-hydroxy-5-[(1-hydroxyethylidene)amino]phenyl}sulphanyl)propanoic acidGenerator
Chemical FormulaC11H14N2O4S
Average Molecular Weight270.3
Monoisotopic Molecular Weight270.067428113
IUPAC Name(2R)-2-amino-3-[(5-acetamido-2-hydroxyphenyl)sulfanyl]propanoic acid
Traditional Name(2R)-2-amino-3-[(5-acetamido-2-hydroxyphenyl)sulfanyl]propanoic acid
CAS Registry Number53446-10-9
SMILES
CC(=O)NC1=CC=C(O)C(SC[C@H](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)/t8-/m0/s1
InChI KeyLLHICPSCVFRWDT-QMMMGPOBSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as l-cysteine-s-conjugates. L-cysteine-S-conjugates are compounds containing L-cysteine where the thio-group is conjugated.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentL-cysteine-S-conjugates
Alternative Parents
Substituents
  • L-cysteine-s-conjugate
  • L-alpha-amino acid
  • 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
  • Amino acid
  • Secondary carboxylic acid amide
  • Carboxamide group
  • Carboxylic acid
  • Sulfenyl compound
  • Thioether
  • Monocarboxylic acid or derivatives
  • Organic nitrogen compound
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Primary amine
  • Primary aliphatic amine
  • Hydrocarbon derivative
  • Organic oxide
  • Carbonyl group
  • Organopnictogen compound
  • 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
Polarizability26.84 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
AllCCS[M-H]-158.46331661259
AllCCS[M+H]+158.87831661259
DeepCCS[M+H]+162.87430932474
DeepCCS[M-H]-160.51630932474
DeepCCS[M-2H]-193.43330932474
DeepCCS[M+Na]+168.96730932474
AllCCS[M+H]+158.932859911
AllCCS[M+H-H2O]+155.632859911
AllCCS[M+NH4]+161.932859911
AllCCS[M+Na]+162.832859911
AllCCS[M-H]-158.532859911
AllCCS[M+Na-2H]-158.832859911
AllCCS[M+HCOO]-159.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-(Cystein-S-yl)acetaminophenCC(=O)NC1=CC=C(O)C(SC[C@H](N)C(O)=O)=C13981.5Standard polar33892256
3-(Cystein-S-yl)acetaminophenCC(=O)NC1=CC=C(O)C(SC[C@H](N)C(O)=O)=C12818.9Standard non polar33892256
3-(Cystein-S-yl)acetaminophenCC(=O)NC1=CC=C(O)C(SC[C@H](N)C(O)=O)=C12816.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3-(Cystein-S-yl)acetaminophen,1TMS,isomer #1CC(=O)NC1=CC=C(O[Si](C)(C)C)C(SC[C@H](N)C(=O)O)=C12762.2Semi standard non polar33892256
3-(Cystein-S-yl)acetaminophen,1TMS,isomer #2CC(=O)NC1=CC=C(O)C(SC[C@H](N)C(=O)O[Si](C)(C)C)=C12694.8Semi standard non polar33892256
3-(Cystein-S-yl)acetaminophen,1TMS,isomer #3CC(=O)NC1=CC=C(O)C(SC[C@H](N[Si](C)(C)C)C(=O)O)=C12766.4Semi standard non polar33892256
3-(Cystein-S-yl)acetaminophen,1TMS,isomer #4CC(=O)N(C1=CC=C(O)C(SC[C@H](N)C(=O)O)=C1)[Si](C)(C)C2567.4Semi standard non polar33892256
3-(Cystein-S-yl)acetaminophen,2TMS,isomer #1CC(=O)NC1=CC=C(O[Si](C)(C)C)C(SC[C@H](N)C(=O)O[Si](C)(C)C)=C12772.7Semi standard non polar33892256
3-(Cystein-S-yl)acetaminophen,2TMS,isomer #2CC(=O)NC1=CC=C(O[Si](C)(C)C)C(SC[C@H](N[Si](C)(C)C)C(=O)O)=C12779.9Semi standard non polar33892256
3-(Cystein-S-yl)acetaminophen,2TMS,isomer #3CC(=O)N(C1=CC=C(O[Si](C)(C)C)C(SC[C@H](N)C(=O)O)=C1)[Si](C)(C)C2563.9Semi standard non polar33892256
3-(Cystein-S-yl)acetaminophen,2TMS,isomer #4CC(=O)NC1=CC=C(O)C(SC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)=C12740.1Semi standard non polar33892256
3-(Cystein-S-yl)acetaminophen,2TMS,isomer #5CC(=O)N(C1=CC=C(O)C(SC[C@H](N)C(=O)O[Si](C)(C)C)=C1)[Si](C)(C)C2507.1Semi standard non polar33892256
3-(Cystein-S-yl)acetaminophen,2TMS,isomer #6CC(=O)N(C1=CC=C(O)C(SC[C@H](N[Si](C)(C)C)C(=O)O)=C1)[Si](C)(C)C2542.1Semi standard non polar33892256
3-(Cystein-S-yl)acetaminophen,2TMS,isomer #7CC(=O)NC1=CC=C(O)C(SC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=C12836.4Semi standard non polar33892256
3-(Cystein-S-yl)acetaminophen,3TMS,isomer #1CC(=O)NC1=CC=C(O[Si](C)(C)C)C(SC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)=C12779.9Semi standard non polar33892256
3-(Cystein-S-yl)acetaminophen,3TMS,isomer #1CC(=O)NC1=CC=C(O[Si](C)(C)C)C(SC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)=C12570.0Standard non polar33892256
3-(Cystein-S-yl)acetaminophen,3TMS,isomer #1CC(=O)NC1=CC=C(O[Si](C)(C)C)C(SC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)=C13208.2Standard polar33892256
3-(Cystein-S-yl)acetaminophen,3TMS,isomer #2CC(=O)N(C1=CC=C(O[Si](C)(C)C)C(SC[C@H](N)C(=O)O[Si](C)(C)C)=C1)[Si](C)(C)C2558.9Semi standard non polar33892256
3-(Cystein-S-yl)acetaminophen,3TMS,isomer #2CC(=O)N(C1=CC=C(O[Si](C)(C)C)C(SC[C@H](N)C(=O)O[Si](C)(C)C)=C1)[Si](C)(C)C2480.5Standard non polar33892256
3-(Cystein-S-yl)acetaminophen,3TMS,isomer #2CC(=O)N(C1=CC=C(O[Si](C)(C)C)C(SC[C@H](N)C(=O)O[Si](C)(C)C)=C1)[Si](C)(C)C3345.7Standard polar33892256
3-(Cystein-S-yl)acetaminophen,3TMS,isomer #3CC(=O)N(C1=CC=C(O[Si](C)(C)C)C(SC[C@H](N[Si](C)(C)C)C(=O)O)=C1)[Si](C)(C)C2568.4Semi standard non polar33892256
3-(Cystein-S-yl)acetaminophen,3TMS,isomer #3CC(=O)N(C1=CC=C(O[Si](C)(C)C)C(SC[C@H](N[Si](C)(C)C)C(=O)O)=C1)[Si](C)(C)C2529.5Standard non polar33892256
3-(Cystein-S-yl)acetaminophen,3TMS,isomer #3CC(=O)N(C1=CC=C(O[Si](C)(C)C)C(SC[C@H](N[Si](C)(C)C)C(=O)O)=C1)[Si](C)(C)C3145.7Standard polar33892256
3-(Cystein-S-yl)acetaminophen,3TMS,isomer #4CC(=O)NC1=CC=C(O[Si](C)(C)C)C(SC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=C12865.4Semi standard non polar33892256
3-(Cystein-S-yl)acetaminophen,3TMS,isomer #4CC(=O)NC1=CC=C(O[Si](C)(C)C)C(SC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=C12650.8Standard non polar33892256
3-(Cystein-S-yl)acetaminophen,3TMS,isomer #4CC(=O)NC1=CC=C(O[Si](C)(C)C)C(SC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=C13316.3Standard polar33892256
3-(Cystein-S-yl)acetaminophen,3TMS,isomer #5CC(=O)N(C1=CC=C(O)C(SC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)=C1)[Si](C)(C)C2522.0Semi standard non polar33892256
3-(Cystein-S-yl)acetaminophen,3TMS,isomer #5CC(=O)N(C1=CC=C(O)C(SC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)=C1)[Si](C)(C)C2529.9Standard non polar33892256
3-(Cystein-S-yl)acetaminophen,3TMS,isomer #5CC(=O)N(C1=CC=C(O)C(SC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)=C1)[Si](C)(C)C3091.4Standard polar33892256
3-(Cystein-S-yl)acetaminophen,3TMS,isomer #6CC(=O)NC1=CC=C(O)C(SC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=C12822.8Semi standard non polar33892256
3-(Cystein-S-yl)acetaminophen,3TMS,isomer #6CC(=O)NC1=CC=C(O)C(SC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=C12650.9Standard non polar33892256
3-(Cystein-S-yl)acetaminophen,3TMS,isomer #6CC(=O)NC1=CC=C(O)C(SC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=C13300.8Standard polar33892256
3-(Cystein-S-yl)acetaminophen,3TMS,isomer #7CC(=O)N(C1=CC=C(O)C(SC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=C1)[Si](C)(C)C2642.7Semi standard non polar33892256
3-(Cystein-S-yl)acetaminophen,3TMS,isomer #7CC(=O)N(C1=CC=C(O)C(SC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=C1)[Si](C)(C)C2674.1Standard non polar33892256
3-(Cystein-S-yl)acetaminophen,3TMS,isomer #7CC(=O)N(C1=CC=C(O)C(SC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=C1)[Si](C)(C)C3244.4Standard polar33892256
3-(Cystein-S-yl)acetaminophen,4TMS,isomer #1CC(=O)N(C1=CC=C(O[Si](C)(C)C)C(SC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)=C1)[Si](C)(C)C2591.9Semi standard non polar33892256
3-(Cystein-S-yl)acetaminophen,4TMS,isomer #1CC(=O)N(C1=CC=C(O[Si](C)(C)C)C(SC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)=C1)[Si](C)(C)C2495.6Standard non polar33892256
3-(Cystein-S-yl)acetaminophen,4TMS,isomer #1CC(=O)N(C1=CC=C(O[Si](C)(C)C)C(SC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)=C1)[Si](C)(C)C2801.6Standard polar33892256
3-(Cystein-S-yl)acetaminophen,4TMS,isomer #2CC(=O)NC1=CC=C(O[Si](C)(C)C)C(SC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=C12883.6Semi standard non polar33892256
3-(Cystein-S-yl)acetaminophen,4TMS,isomer #2CC(=O)NC1=CC=C(O[Si](C)(C)C)C(SC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=C12659.8Standard non polar33892256
3-(Cystein-S-yl)acetaminophen,4TMS,isomer #2CC(=O)NC1=CC=C(O[Si](C)(C)C)C(SC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=C13025.0Standard polar33892256
3-(Cystein-S-yl)acetaminophen,4TMS,isomer #3CC(=O)N(C1=CC=C(O[Si](C)(C)C)C(SC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=C1)[Si](C)(C)C2691.8Semi standard non polar33892256
3-(Cystein-S-yl)acetaminophen,4TMS,isomer #3CC(=O)N(C1=CC=C(O[Si](C)(C)C)C(SC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=C1)[Si](C)(C)C2644.2Standard non polar33892256
3-(Cystein-S-yl)acetaminophen,4TMS,isomer #3CC(=O)N(C1=CC=C(O[Si](C)(C)C)C(SC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=C1)[Si](C)(C)C2943.4Standard polar33892256
3-(Cystein-S-yl)acetaminophen,4TMS,isomer #4CC(=O)N(C1=CC=C(O)C(SC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=C1)[Si](C)(C)C2651.2Semi standard non polar33892256
3-(Cystein-S-yl)acetaminophen,4TMS,isomer #4CC(=O)N(C1=CC=C(O)C(SC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=C1)[Si](C)(C)C2645.3Standard non polar33892256
3-(Cystein-S-yl)acetaminophen,4TMS,isomer #4CC(=O)N(C1=CC=C(O)C(SC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=C1)[Si](C)(C)C2936.0Standard polar33892256
3-(Cystein-S-yl)acetaminophen,5TMS,isomer #1CC(=O)N(C1=CC=C(O[Si](C)(C)C)C(SC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=C1)[Si](C)(C)C2731.7Semi standard non polar33892256
3-(Cystein-S-yl)acetaminophen,5TMS,isomer #1CC(=O)N(C1=CC=C(O[Si](C)(C)C)C(SC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=C1)[Si](C)(C)C2600.6Standard non polar33892256
3-(Cystein-S-yl)acetaminophen,5TMS,isomer #1CC(=O)N(C1=CC=C(O[Si](C)(C)C)C(SC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=C1)[Si](C)(C)C2703.9Standard polar33892256
3-(Cystein-S-yl)acetaminophen,1TBDMS,isomer #1CC(=O)NC1=CC=C(O[Si](C)(C)C(C)(C)C)C(SC[C@H](N)C(=O)O)=C13032.4Semi standard non polar33892256
3-(Cystein-S-yl)acetaminophen,1TBDMS,isomer #2CC(=O)NC1=CC=C(O)C(SC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)=C12990.9Semi standard non polar33892256
3-(Cystein-S-yl)acetaminophen,1TBDMS,isomer #3CC(=O)NC1=CC=C(O)C(SC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O)=C13044.4Semi standard non polar33892256
3-(Cystein-S-yl)acetaminophen,1TBDMS,isomer #4CC(=O)N(C1=CC=C(O)C(SC[C@H](N)C(=O)O)=C1)[Si](C)(C)C(C)(C)C2832.7Semi standard non polar33892256
3-(Cystein-S-yl)acetaminophen,2TBDMS,isomer #1CC(=O)NC1=CC=C(O[Si](C)(C)C(C)(C)C)C(SC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)=C13261.7Semi standard non polar33892256
3-(Cystein-S-yl)acetaminophen,2TBDMS,isomer #2CC(=O)NC1=CC=C(O[Si](C)(C)C(C)(C)C)C(SC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O)=C13287.8Semi standard non polar33892256
3-(Cystein-S-yl)acetaminophen,2TBDMS,isomer #3CC(=O)N(C1=CC=C(O[Si](C)(C)C(C)(C)C)C(SC[C@H](N)C(=O)O)=C1)[Si](C)(C)C(C)(C)C3038.6Semi standard non polar33892256
3-(Cystein-S-yl)acetaminophen,2TBDMS,isomer #4CC(=O)NC1=CC=C(O)C(SC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)=C13252.6Semi standard non polar33892256
3-(Cystein-S-yl)acetaminophen,2TBDMS,isomer #5CC(=O)N(C1=CC=C(O)C(SC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C2979.5Semi standard non polar33892256
3-(Cystein-S-yl)acetaminophen,2TBDMS,isomer #6CC(=O)N(C1=CC=C(O)C(SC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O)=C1)[Si](C)(C)C(C)(C)C3033.9Semi standard non polar33892256
3-(Cystein-S-yl)acetaminophen,2TBDMS,isomer #7CC(=O)NC1=CC=C(O)C(SC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C13387.9Semi standard non polar33892256
3-(Cystein-S-yl)acetaminophen,3TBDMS,isomer #1CC(=O)NC1=CC=C(O[Si](C)(C)C(C)(C)C)C(SC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)=C13472.0Semi standard non polar33892256
3-(Cystein-S-yl)acetaminophen,3TBDMS,isomer #1CC(=O)NC1=CC=C(O[Si](C)(C)C(C)(C)C)C(SC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)=C13132.2Standard non polar33892256
3-(Cystein-S-yl)acetaminophen,3TBDMS,isomer #1CC(=O)NC1=CC=C(O[Si](C)(C)C(C)(C)C)C(SC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)=C13378.9Standard polar33892256
3-(Cystein-S-yl)acetaminophen,3TBDMS,isomer #2CC(=O)N(C1=CC=C(O[Si](C)(C)C(C)(C)C)C(SC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C3184.6Semi standard non polar33892256
3-(Cystein-S-yl)acetaminophen,3TBDMS,isomer #2CC(=O)N(C1=CC=C(O[Si](C)(C)C(C)(C)C)C(SC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C3006.6Standard non polar33892256
3-(Cystein-S-yl)acetaminophen,3TBDMS,isomer #2CC(=O)N(C1=CC=C(O[Si](C)(C)C(C)(C)C)C(SC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C3494.8Standard polar33892256
3-(Cystein-S-yl)acetaminophen,3TBDMS,isomer #3CC(=O)N(C1=CC=C(O[Si](C)(C)C(C)(C)C)C(SC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O)=C1)[Si](C)(C)C(C)(C)C3239.0Semi standard non polar33892256
3-(Cystein-S-yl)acetaminophen,3TBDMS,isomer #3CC(=O)N(C1=CC=C(O[Si](C)(C)C(C)(C)C)C(SC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O)=C1)[Si](C)(C)C(C)(C)C3038.0Standard non polar33892256
3-(Cystein-S-yl)acetaminophen,3TBDMS,isomer #3CC(=O)N(C1=CC=C(O[Si](C)(C)C(C)(C)C)C(SC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O)=C1)[Si](C)(C)C(C)(C)C3353.2Standard polar33892256
3-(Cystein-S-yl)acetaminophen,3TBDMS,isomer #4CC(=O)NC1=CC=C(O[Si](C)(C)C(C)(C)C)C(SC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C13610.1Semi standard non polar33892256
3-(Cystein-S-yl)acetaminophen,3TBDMS,isomer #4CC(=O)NC1=CC=C(O[Si](C)(C)C(C)(C)C)C(SC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C13198.0Standard non polar33892256
3-(Cystein-S-yl)acetaminophen,3TBDMS,isomer #4CC(=O)NC1=CC=C(O[Si](C)(C)C(C)(C)C)C(SC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C13437.1Standard polar33892256
3-(Cystein-S-yl)acetaminophen,3TBDMS,isomer #5CC(=O)N(C1=CC=C(O)C(SC[C@H](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)C3182.1Semi standard non polar33892256
3-(Cystein-S-yl)acetaminophen,3TBDMS,isomer #5CC(=O)N(C1=CC=C(O)C(SC[C@H](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)C3073.7Standard non polar33892256
3-(Cystein-S-yl)acetaminophen,3TBDMS,isomer #5CC(=O)N(C1=CC=C(O)C(SC[C@H](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)C3304.7Standard polar33892256
3-(Cystein-S-yl)acetaminophen,3TBDMS,isomer #6CC(=O)NC1=CC=C(O)C(SC[C@@H](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)=C13583.0Semi standard non polar33892256
3-(Cystein-S-yl)acetaminophen,3TBDMS,isomer #6CC(=O)NC1=CC=C(O)C(SC[C@@H](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)=C13242.8Standard non polar33892256
3-(Cystein-S-yl)acetaminophen,3TBDMS,isomer #6CC(=O)NC1=CC=C(O)C(SC[C@@H](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)=C13403.2Standard polar33892256
3-(Cystein-S-yl)acetaminophen,3TBDMS,isomer #7CC(=O)N(C1=CC=C(O)C(SC[C@@H](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)C3392.7Semi standard non polar33892256
3-(Cystein-S-yl)acetaminophen,3TBDMS,isomer #7CC(=O)N(C1=CC=C(O)C(SC[C@@H](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)C3200.7Standard non polar33892256
3-(Cystein-S-yl)acetaminophen,3TBDMS,isomer #7CC(=O)N(C1=CC=C(O)C(SC[C@@H](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)C3381.6Standard polar33892256
3-(Cystein-S-yl)acetaminophen,4TBDMS,isomer #1CC(=O)N(C1=CC=C(O[Si](C)(C)C(C)(C)C)C(SC[C@H](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)C3397.0Semi standard non polar33892256
3-(Cystein-S-yl)acetaminophen,4TBDMS,isomer #1CC(=O)N(C1=CC=C(O[Si](C)(C)C(C)(C)C)C(SC[C@H](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)C3122.4Standard non polar33892256
3-(Cystein-S-yl)acetaminophen,4TBDMS,isomer #1CC(=O)N(C1=CC=C(O[Si](C)(C)C(C)(C)C)C(SC[C@H](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)C3203.5Standard polar33892256
3-(Cystein-S-yl)acetaminophen,4TBDMS,isomer #2CC(=O)NC1=CC=C(O[Si](C)(C)C(C)(C)C)C(SC[C@@H](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)=C13802.9Semi standard non polar33892256
3-(Cystein-S-yl)acetaminophen,4TBDMS,isomer #2CC(=O)NC1=CC=C(O[Si](C)(C)C(C)(C)C)C(SC[C@@H](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)=C13341.5Standard non polar33892256
3-(Cystein-S-yl)acetaminophen,4TBDMS,isomer #2CC(=O)NC1=CC=C(O[Si](C)(C)C(C)(C)C)C(SC[C@@H](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)=C13316.6Standard polar33892256
3-(Cystein-S-yl)acetaminophen,4TBDMS,isomer #3CC(=O)N(C1=CC=C(O[Si](C)(C)C(C)(C)C)C(SC[C@@H](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)C3622.5Semi standard non polar33892256
3-(Cystein-S-yl)acetaminophen,4TBDMS,isomer #3CC(=O)N(C1=CC=C(O[Si](C)(C)C(C)(C)C)C(SC[C@@H](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)C3237.3Standard non polar33892256
3-(Cystein-S-yl)acetaminophen,4TBDMS,isomer #3CC(=O)N(C1=CC=C(O[Si](C)(C)C(C)(C)C)C(SC[C@@H](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)C3240.7Standard polar33892256
3-(Cystein-S-yl)acetaminophen,4TBDMS,isomer #4CC(=O)N(C1=CC=C(O)C(SC[C@@H](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)C3574.9Semi standard non polar33892256
3-(Cystein-S-yl)acetaminophen,4TBDMS,isomer #4CC(=O)N(C1=CC=C(O)C(SC[C@@H](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)C3308.7Standard non polar33892256
3-(Cystein-S-yl)acetaminophen,4TBDMS,isomer #4CC(=O)N(C1=CC=C(O)C(SC[C@@H](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)C3241.2Standard polar33892256
3-(Cystein-S-yl)acetaminophen,5TBDMS,isomer #1CC(=O)N(C1=CC=C(O[Si](C)(C)C(C)(C)C)C(SC[C@@H](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)C3800.0Semi standard non polar33892256
3-(Cystein-S-yl)acetaminophen,5TBDMS,isomer #1CC(=O)N(C1=CC=C(O[Si](C)(C)C(C)(C)C)C(SC[C@@H](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)C3329.6Standard non polar33892256
3-(Cystein-S-yl)acetaminophen,5TBDMS,isomer #1CC(=O)N(C1=CC=C(O[Si](C)(C)C(C)(C)C)C(SC[C@@H](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)C3168.8Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3-(Cystein-S-yl)acetaminophen 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 - 3-(Cystein-S-yl)acetaminophen 10V, Positive-QTOFsplash10-0fi0-2390000000-7fa14ac0b54a4439560e2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(Cystein-S-yl)acetaminophen 20V, Positive-QTOFsplash10-003r-2950000000-d5d612869c373c8a17362016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(Cystein-S-yl)acetaminophen 40V, Positive-QTOFsplash10-0uml-6900000000-da11525fc4f5fdebff212016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(Cystein-S-yl)acetaminophen 10V, Negative-QTOFsplash10-0159-2790000000-d0a16eecd752cbee4c7a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(Cystein-S-yl)acetaminophen 20V, Negative-QTOFsplash10-001r-2910000000-d3e146667f4c8d673e032016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(Cystein-S-yl)acetaminophen 40V, Negative-QTOFsplash10-000i-9400000000-b05a14ac43c5922ad6f42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(Cystein-S-yl)acetaminophen 10V, Positive-QTOFsplash10-00di-0390000000-b5ff74044c51f1f5bad72021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(Cystein-S-yl)acetaminophen 20V, Positive-QTOFsplash10-0pc3-0900000000-1e23c5269fb36830da892021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(Cystein-S-yl)acetaminophen 40V, Positive-QTOFsplash10-05c7-5900000000-f93e83bf24c7a51a95f32021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(Cystein-S-yl)acetaminophen 10V, Negative-QTOFsplash10-000f-0910000000-d42f013686a13d3a39f42021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(Cystein-S-yl)acetaminophen 20V, Negative-QTOFsplash10-000l-0900000000-c5c066b83fa763bc78a82021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(Cystein-S-yl)acetaminophen 40V, Negative-QTOFsplash10-000j-0900000000-aaca159d229190d57ea72021-09-23Wishart 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 Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
UrineDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID149727
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound171264
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