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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2017-11-16 21:45:41 UTC
Update Date2022-09-22 18:34:31 UTC
HMDB IDHMDB0240215
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-Methoxyacetaminophen glucuronide
Description2-Methoxyacetaminophen glucuronide is classified as a member of the class of compounds known as phenolic glycosides. Phenolic glycosides are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. 2-Methoxyacetaminophen glucuronide is considered to be soluble (in water) and a moderately acidic compound.
Structure
Data?1563892730
Synonyms
ValueSource
2-Methoxyacetaminophen beta-D-glucuronideChEBI
2-Methoxyacetaminophen O-beta-D-glucosiduronic acidChEBI
2-Methoxyacetaminophen b-D-glucuronideGenerator
2-Methoxyacetaminophen β-D-glucuronideGenerator
2-Methoxyacetaminophen O-b-D-glucosiduronateGenerator
2-Methoxyacetaminophen O-b-D-glucosiduronic acidGenerator
2-Methoxyacetaminophen O-beta-D-glucosiduronateGenerator
2-Methoxyacetaminophen O-β-D-glucosiduronateGenerator
2-Methoxyacetaminophen O-β-D-glucosiduronic acidGenerator
2-Methoxy-4-glucuronideacetanilideHMDB
Chemical FormulaC15H19NO9
Average Molecular Weight357.315
Monoisotopic Molecular Weight357.105981196
IUPAC Name(2S,3S,4S,5R,6S)-6-(4-acetamido-3-methoxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
Traditional Name(2S,3S,4S,5R,6S)-6-(4-acetamido-3-methoxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CAS Registry Number53446-12-1
SMILES
COC1=C(NC(C)=O)C=CC(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)=C1
InChI Identifier
InChI=1S/C15H19NO9/c1-6(17)16-8-4-3-7(5-9(8)23-2)24-15-12(20)10(18)11(19)13(25-15)14(21)22/h3-5,10-13,15,18-20H,1-2H3,(H,16,17)(H,21,22)/t10-,11-,12+,13-,15+/m0/s1
InChI KeyGDCCQRYSPGZVPX-DKBOKBLXSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentPhenolic glycosides
Alternative Parents
Substituents
  • Phenolic glycoside
  • O-glucuronide
  • 1-o-glucuronide
  • Glucuronic acid or derivatives
  • O-glycosyl compound
  • Methoxyaniline
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Phenol ether
  • Alkyl aryl ether
  • Beta-hydroxy acid
  • Monocyclic benzene moiety
  • Benzenoid
  • Pyran
  • Monosaccharide
  • Hydroxy acid
  • Oxane
  • Secondary alcohol
  • Acetal
  • Carboximidic acid
  • Carboximidic acid derivative
  • Carboxylic acid derivative
  • Carboxylic acid
  • Ether
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Propargyl-type 1,3-dipolar organic compound
  • Organic 1,3-dipolar compound
  • Monocarboxylic acid or derivatives
  • Organic oxide
  • Hydrocarbon derivative
  • Carbonyl group
  • Alcohol
  • Organic nitrogen compound
  • Organopnictogen compound
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Not AvailableNot 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-0.69ALOGPS
logP-1.2ChemAxon
logS-1.3ALOGPS
pKa (Strongest Acidic)2.92ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area154.78 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity81.38 m³·mol⁻¹ChemAxon
Polarizability33.33 ųChemAxon
Number of Rings2ChemAxon
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]+182.32531661259
AllCCS[M-H]-179.30431661259
DeepCCS[M+H]+182.18130932474
DeepCCS[M-H]-179.78530932474
DeepCCS[M-2H]-212.66830932474
DeepCCS[M+Na]+188.230932474
AllCCS[M+H]+182.332859911
AllCCS[M+H-H2O]+179.532859911
AllCCS[M+NH4]+185.032859911
AllCCS[M+Na]+185.732859911
AllCCS[M-H]-179.332859911
AllCCS[M+Na-2H]-179.432859911
AllCCS[M+HCOO]-179.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Methoxyacetaminophen glucuronideCOC1=C(NC(C)=O)C=CC(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)=C14649.4Standard polar33892256
2-Methoxyacetaminophen glucuronideCOC1=C(NC(C)=O)C=CC(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)=C12931.5Standard non polar33892256
2-Methoxyacetaminophen glucuronideCOC1=C(NC(C)=O)C=CC(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)=C13187.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Methoxyacetaminophen glucuronide,1TMS,isomer #1COC1=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC=C1NC(C)=O3082.2Semi standard non polar33892256
2-Methoxyacetaminophen glucuronide,1TMS,isomer #2COC1=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC=C1NC(C)=O3089.1Semi standard non polar33892256
2-Methoxyacetaminophen glucuronide,1TMS,isomer #3COC1=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC=C1NC(C)=O3102.1Semi standard non polar33892256
2-Methoxyacetaminophen glucuronide,1TMS,isomer #4COC1=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)=CC=C1NC(C)=O3096.0Semi standard non polar33892256
2-Methoxyacetaminophen glucuronide,1TMS,isomer #5COC1=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)=CC=C1N(C(C)=O)[Si](C)(C)C2911.3Semi standard non polar33892256
2-Methoxyacetaminophen glucuronide,2TMS,isomer #1COC1=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC=C1NC(C)=O3064.6Semi standard non polar33892256
2-Methoxyacetaminophen glucuronide,2TMS,isomer #10COC1=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)=CC=C1N(C(C)=O)[Si](C)(C)C2831.6Semi standard non polar33892256
2-Methoxyacetaminophen glucuronide,2TMS,isomer #2COC1=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC=C1NC(C)=O3081.5Semi standard non polar33892256
2-Methoxyacetaminophen glucuronide,2TMS,isomer #3COC1=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC=C1NC(C)=O3084.2Semi standard non polar33892256
2-Methoxyacetaminophen glucuronide,2TMS,isomer #4COC1=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC=C1N(C(C)=O)[Si](C)(C)C2858.2Semi standard non polar33892256
2-Methoxyacetaminophen glucuronide,2TMS,isomer #5COC1=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC=C1NC(C)=O3070.6Semi standard non polar33892256
2-Methoxyacetaminophen glucuronide,2TMS,isomer #6COC1=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC=C1NC(C)=O3088.7Semi standard non polar33892256
2-Methoxyacetaminophen glucuronide,2TMS,isomer #7COC1=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC=C1N(C(C)=O)[Si](C)(C)C2867.4Semi standard non polar33892256
2-Methoxyacetaminophen glucuronide,2TMS,isomer #8COC1=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC=C1NC(C)=O3071.0Semi standard non polar33892256
2-Methoxyacetaminophen glucuronide,2TMS,isomer #9COC1=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC=C1N(C(C)=O)[Si](C)(C)C2860.7Semi standard non polar33892256
2-Methoxyacetaminophen glucuronide,3TMS,isomer #1COC1=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC=C1NC(C)=O3059.8Semi standard non polar33892256
2-Methoxyacetaminophen glucuronide,3TMS,isomer #10COC1=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC=C1N(C(C)=O)[Si](C)(C)C2844.5Semi standard non polar33892256
2-Methoxyacetaminophen glucuronide,3TMS,isomer #2COC1=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC=C1NC(C)=O3063.8Semi standard non polar33892256
2-Methoxyacetaminophen glucuronide,3TMS,isomer #3COC1=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC=C1N(C(C)=O)[Si](C)(C)C2848.9Semi standard non polar33892256
2-Methoxyacetaminophen glucuronide,3TMS,isomer #4COC1=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC=C1NC(C)=O3071.6Semi standard non polar33892256
2-Methoxyacetaminophen glucuronide,3TMS,isomer #5COC1=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC=C1N(C(C)=O)[Si](C)(C)C2871.7Semi standard non polar33892256
2-Methoxyacetaminophen glucuronide,3TMS,isomer #6COC1=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC=C1N(C(C)=O)[Si](C)(C)C2879.7Semi standard non polar33892256
2-Methoxyacetaminophen glucuronide,3TMS,isomer #7COC1=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC=C1NC(C)=O3055.8Semi standard non polar33892256
2-Methoxyacetaminophen glucuronide,3TMS,isomer #8COC1=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC=C1N(C(C)=O)[Si](C)(C)C2866.4Semi standard non polar33892256
2-Methoxyacetaminophen glucuronide,3TMS,isomer #9COC1=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC=C1N(C(C)=O)[Si](C)(C)C2876.0Semi standard non polar33892256
2-Methoxyacetaminophen glucuronide,4TMS,isomer #1COC1=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC=C1NC(C)=O3095.3Semi standard non polar33892256
2-Methoxyacetaminophen glucuronide,4TMS,isomer #2COC1=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC=C1N(C(C)=O)[Si](C)(C)C2890.3Semi standard non polar33892256
2-Methoxyacetaminophen glucuronide,4TMS,isomer #3COC1=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC=C1N(C(C)=O)[Si](C)(C)C2916.8Semi standard non polar33892256
2-Methoxyacetaminophen glucuronide,4TMS,isomer #4COC1=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC=C1N(C(C)=O)[Si](C)(C)C2910.3Semi standard non polar33892256
2-Methoxyacetaminophen glucuronide,4TMS,isomer #5COC1=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC=C1N(C(C)=O)[Si](C)(C)C2890.5Semi standard non polar33892256
2-Methoxyacetaminophen glucuronide,5TMS,isomer #1COC1=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC=C1N(C(C)=O)[Si](C)(C)C2939.1Semi standard non polar33892256
2-Methoxyacetaminophen glucuronide,5TMS,isomer #1COC1=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC=C1N(C(C)=O)[Si](C)(C)C2830.6Standard non polar33892256
2-Methoxyacetaminophen glucuronide,5TMS,isomer #1COC1=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC=C1N(C(C)=O)[Si](C)(C)C3201.0Standard polar33892256
2-Methoxyacetaminophen glucuronide,1TBDMS,isomer #1COC1=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)=CC=C1NC(C)=O3348.3Semi standard non polar33892256
2-Methoxyacetaminophen glucuronide,1TBDMS,isomer #2COC1=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=CC=C1NC(C)=O3364.4Semi standard non polar33892256
2-Methoxyacetaminophen glucuronide,1TBDMS,isomer #3COC1=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=CC=C1NC(C)=O3375.0Semi standard non polar33892256
2-Methoxyacetaminophen glucuronide,1TBDMS,isomer #4COC1=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)=CC=C1NC(C)=O3385.3Semi standard non polar33892256
2-Methoxyacetaminophen glucuronide,1TBDMS,isomer #5COC1=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)=CC=C1N(C(C)=O)[Si](C)(C)C(C)(C)C3140.7Semi standard non polar33892256
2-Methoxyacetaminophen glucuronide,2TBDMS,isomer #1COC1=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)=CC=C1NC(C)=O3571.2Semi standard non polar33892256
2-Methoxyacetaminophen glucuronide,2TBDMS,isomer #10COC1=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)=CC=C1N(C(C)=O)[Si](C)(C)C(C)(C)C3312.5Semi standard non polar33892256
2-Methoxyacetaminophen glucuronide,2TBDMS,isomer #2COC1=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=CC=C1NC(C)=O3538.3Semi standard non polar33892256
2-Methoxyacetaminophen glucuronide,2TBDMS,isomer #3COC1=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=CC=C1NC(C)=O3554.5Semi standard non polar33892256
2-Methoxyacetaminophen glucuronide,2TBDMS,isomer #4COC1=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)=CC=C1N(C(C)=O)[Si](C)(C)C(C)(C)C3328.0Semi standard non polar33892256
2-Methoxyacetaminophen glucuronide,2TBDMS,isomer #5COC1=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=CC=C1NC(C)=O3560.3Semi standard non polar33892256
2-Methoxyacetaminophen glucuronide,2TBDMS,isomer #6COC1=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)=CC=C1NC(C)=O3551.6Semi standard non polar33892256
2-Methoxyacetaminophen glucuronide,2TBDMS,isomer #7COC1=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=CC=C1N(C(C)=O)[Si](C)(C)C(C)(C)C3329.0Semi standard non polar33892256
2-Methoxyacetaminophen glucuronide,2TBDMS,isomer #8COC1=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=CC=C1NC(C)=O3576.6Semi standard non polar33892256
2-Methoxyacetaminophen glucuronide,2TBDMS,isomer #9COC1=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=CC=C1N(C(C)=O)[Si](C)(C)C(C)(C)C3333.4Semi standard non polar33892256
2-Methoxyacetaminophen glucuronide,3TBDMS,isomer #1COC1=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=CC=C1NC(C)=O3729.0Semi standard non polar33892256
2-Methoxyacetaminophen glucuronide,3TBDMS,isomer #10COC1=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=CC=C1N(C(C)=O)[Si](C)(C)C(C)(C)C3515.0Semi standard non polar33892256
2-Methoxyacetaminophen glucuronide,3TBDMS,isomer #2COC1=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=CC=C1NC(C)=O3759.4Semi standard non polar33892256
2-Methoxyacetaminophen glucuronide,3TBDMS,isomer #3COC1=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)=CC=C1N(C(C)=O)[Si](C)(C)C(C)(C)C3507.0Semi standard non polar33892256
2-Methoxyacetaminophen glucuronide,3TBDMS,isomer #4COC1=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)=CC=C1NC(C)=O3733.4Semi standard non polar33892256
2-Methoxyacetaminophen glucuronide,3TBDMS,isomer #5COC1=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=CC=C1N(C(C)=O)[Si](C)(C)C(C)(C)C3502.7Semi standard non polar33892256
2-Methoxyacetaminophen glucuronide,3TBDMS,isomer #6COC1=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=CC=C1N(C(C)=O)[Si](C)(C)C(C)(C)C3523.3Semi standard non polar33892256
2-Methoxyacetaminophen glucuronide,3TBDMS,isomer #7COC1=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)=CC=C1NC(C)=O3727.8Semi standard non polar33892256
2-Methoxyacetaminophen glucuronide,3TBDMS,isomer #8COC1=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=CC=C1N(C(C)=O)[Si](C)(C)C(C)(C)C3505.1Semi standard non polar33892256
2-Methoxyacetaminophen glucuronide,3TBDMS,isomer #9COC1=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)=CC=C1N(C(C)=O)[Si](C)(C)C(C)(C)C3507.8Semi standard non polar33892256
2-Methoxyacetaminophen glucuronide,4TBDMS,isomer #1COC1=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)=CC=C1NC(C)=O3909.2Semi standard non polar33892256
2-Methoxyacetaminophen glucuronide,4TBDMS,isomer #2COC1=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=CC=C1N(C(C)=O)[Si](C)(C)C(C)(C)C3678.7Semi standard non polar33892256
2-Methoxyacetaminophen glucuronide,4TBDMS,isomer #3COC1=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=CC=C1N(C(C)=O)[Si](C)(C)C(C)(C)C3720.9Semi standard non polar33892256
2-Methoxyacetaminophen glucuronide,4TBDMS,isomer #4COC1=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)=CC=C1N(C(C)=O)[Si](C)(C)C(C)(C)C3693.8Semi standard non polar33892256
2-Methoxyacetaminophen glucuronide,4TBDMS,isomer #5COC1=CC(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)=CC=C1N(C(C)=O)[Si](C)(C)C(C)(C)C3678.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methoxyacetaminophen glucuronide GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methoxyacetaminophen glucuronide 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 - 2-Methoxyacetaminophen glucuronide 10V, Positive-QTOFsplash10-053u-0918000000-5d5a4831ccd75dee010e2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methoxyacetaminophen glucuronide 20V, Positive-QTOFsplash10-001r-0900000000-033a1ff898505a194e9f2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methoxyacetaminophen glucuronide 40V, Positive-QTOFsplash10-01q3-2900000000-3c182a347ae754aed09e2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methoxyacetaminophen glucuronide 10V, Negative-QTOFsplash10-0bu0-1519000000-7020d9404c68db3d6a8b2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methoxyacetaminophen glucuronide 20V, Negative-QTOFsplash10-01q9-2922000000-dd86d7470b54665b4cb22019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methoxyacetaminophen glucuronide 40V, Negative-QTOFsplash10-06sr-5900000000-73759157c2a5638b31972019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methoxyacetaminophen glucuronide 10V, Negative-QTOFsplash10-0a70-0907000000-eaaf047f466ff41b58b22021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methoxyacetaminophen glucuronide 20V, Negative-QTOFsplash10-08gr-5911000000-224feb3028550a239a6d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methoxyacetaminophen glucuronide 40V, Negative-QTOFsplash10-0pb9-9703000000-899d68501a5c9fa478ed2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methoxyacetaminophen glucuronide 10V, Positive-QTOFsplash10-053u-0709000000-90e52dd403356120aae42021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methoxyacetaminophen glucuronide 20V, Positive-QTOFsplash10-008l-0954000000-a85fe99e5ec73381c8dc2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methoxyacetaminophen glucuronide 40V, Positive-QTOFsplash10-001l-4910000000-98eee2a457fd7d4f89b92021-09-22Wishart 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 ID58163585
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID133005
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