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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2008-09-15 15:55:52 UTC
Update Date2021-09-14 15:39:02 UTC
HMDB IDHMDB0010313
Secondary Accession Numbers
  • HMDB10313
Metabolite Identification
Common Name1-Salicylate glucuronide
Description1-salicylate glucuronide is a natural human metabolite of 1-salicylate generated in the liver by UDP glucuonyltransferase. Glucuronidation is used to assist in the excretion of toxic substances, drugs or other substances that cannot be used as an energy source. Glucuronic acid is attached via a glycosidic bond to the substance, and the resulting glucuronide, which has a much higher water solubility than the original substance, is eventually excreted by the kidneys.
Structure
Data?1582752812
Synonyms
ValueSource
1-Salicylic acid glucuronideGenerator
Salicylphenolic glucuronideHMDB
Phenolic sa glucuronideHMDB
Salicyl phenolic glucuronideHMDB
Chemical FormulaC13H14O9
Average Molecular Weight314.2449
Monoisotopic Molecular Weight314.063782046
IUPAC Name(2S,3S,4S,5R,6S)-6-(2-carboxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
Traditional Name1-salicylate glucuronide
CAS Registry NumberNot Available
SMILES
O[C@@H]1[C@@H](O)[C@H](OC2=CC=CC=C2C(O)=O)O[C@@H]([C@H]1O)C(O)=O
InChI Identifier
InChI=1S/C13H14O9/c14-7-8(15)10(12(19)20)22-13(9(7)16)21-6-4-2-1-3-5(6)11(17)18/h1-4,7-10,13-16H,(H,17,18)(H,19,20)/t7-,8-,9+,10-,13+/m0/s1
InChI KeyJSCWDKKMLIQCMR-CDHFTJPESA-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
  • 1-o-glucuronide
  • O-glucuronide
  • Glucuronic acid or derivatives
  • Hexose monosaccharide
  • O-glycosyl compound
  • Benzoic acid or derivatives
  • Benzoic acid
  • Phenoxy compound
  • Benzoyl
  • Phenol ether
  • Beta-hydroxy acid
  • Monocyclic benzene moiety
  • Dicarboxylic acid or derivatives
  • Benzenoid
  • Hydroxy acid
  • Monosaccharide
  • Pyran
  • Oxane
  • Secondary alcohol
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organoheterocyclic compound
  • Acetal
  • Polyol
  • Oxacycle
  • Alcohol
  • Carbonyl group
  • Organic oxide
  • Hydrocarbon derivative
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Disposition

Biological location

Source

Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct TypeData SourceCCS Value (Å2)Reference
[M-H]-MetCCS_train_neg157.84230932474
[M-H]-Not Available157.842http://allccs.zhulab.cn/database/detail?ID=AllCCS00000404
Predicted Molecular Properties
PropertyValueSource
Water Solubility18.1 g/LALOGPS
logP-0.46ALOGPS
logP-0.62ChemAxon
logS-1.2ALOGPS
pKa (Strongest Acidic)2.9ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area153.75 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity67.31 m³·mol⁻¹ChemAxon
Polarizability28.06 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
DarkChem[M+H]+168.99731661259
DarkChem[M-H]-163.71431661259
DeepCCS[M+H]+165.78330932474
DeepCCS[M-H]-163.38830932474
DeepCCS[M-2H]-197.11430932474
DeepCCS[M+Na]+171.82630932474
AllCCS[M+H]+170.132859911
AllCCS[M+H-H2O]+167.032859911
AllCCS[M+NH4]+173.132859911
AllCCS[M+Na]+173.932859911
AllCCS[M-H]-165.832859911
AllCCS[M+Na-2H]-165.532859911
AllCCS[M+HCOO]-165.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1-Salicylate glucuronideO[C@@H]1[C@@H](O)[C@H](OC2=CC=CC=C2C(O)=O)O[C@@H]([C@H]1O)C(O)=O4112.1Standard polar33892256
1-Salicylate glucuronideO[C@@H]1[C@@H](O)[C@H](OC2=CC=CC=C2C(O)=O)O[C@@H]([C@H]1O)C(O)=O2582.1Standard non polar33892256
1-Salicylate glucuronideO[C@@H]1[C@@H](O)[C@H](OC2=CC=CC=C2C(O)=O)O[C@@H]([C@H]1O)C(O)=O2668.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
1-Salicylate glucuronide,1TMS,isomer #1C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC=CC=C2C(=O)O)O[C@H](C(=O)O)[C@H]1O2628.5Semi standard non polar33892256
1-Salicylate glucuronide,1TMS,isomer #2C[Si](C)(C)O[C@H]1[C@H](OC2=CC=CC=C2C(=O)O)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O2624.8Semi standard non polar33892256
1-Salicylate glucuronide,1TMS,isomer #3C[Si](C)(C)OC(=O)C1=CC=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O2600.0Semi standard non polar33892256
1-Salicylate glucuronide,1TMS,isomer #4C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=CC=C2C(=O)O)[C@H](O)[C@H]1O2638.0Semi standard non polar33892256
1-Salicylate glucuronide,1TMS,isomer #5C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC=C2C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O2634.7Semi standard non polar33892256
1-Salicylate glucuronide,2TMS,isomer #1C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](OC2=CC=CC=C2C(=O)O)[C@@H]1O[Si](C)(C)C2619.5Semi standard non polar33892256
1-Salicylate glucuronide,2TMS,isomer #10C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC=C2C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C2637.3Semi standard non polar33892256
1-Salicylate glucuronide,2TMS,isomer #2C[Si](C)(C)OC(=O)C1=CC=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O2581.8Semi standard non polar33892256
1-Salicylate glucuronide,2TMS,isomer #3C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC=C2C(=O)O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O2627.2Semi standard non polar33892256
1-Salicylate glucuronide,2TMS,isomer #4C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=CC=C2C(=O)O)[C@H](O)[C@H]1O[Si](C)(C)C2624.7Semi standard non polar33892256
1-Salicylate glucuronide,2TMS,isomer #5C[Si](C)(C)OC(=O)C1=CC=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C2571.8Semi standard non polar33892256
1-Salicylate glucuronide,2TMS,isomer #6C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC=C2C(=O)O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O2626.4Semi standard non polar33892256
1-Salicylate glucuronide,2TMS,isomer #7C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=CC=C2C(=O)O)[C@H](O[Si](C)(C)C)[C@H]1O2620.0Semi standard non polar33892256
1-Salicylate glucuronide,2TMS,isomer #8C[Si](C)(C)OC(=O)C1=CC=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O2577.9Semi standard non polar33892256
1-Salicylate glucuronide,2TMS,isomer #9C[Si](C)(C)OC(=O)C1=CC=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O2574.2Semi standard non polar33892256
1-Salicylate glucuronide,3TMS,isomer #1C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC2=CC=CC=C2C(=O)O)O[C@H](C(=O)O)[C@H]1O[Si](C)(C)C2655.4Semi standard non polar33892256
1-Salicylate glucuronide,3TMS,isomer #10C[Si](C)(C)OC(=O)C1=CC=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O2591.2Semi standard non polar33892256
1-Salicylate glucuronide,3TMS,isomer #2C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC=C2C(=O)O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O2653.9Semi standard non polar33892256
1-Salicylate glucuronide,3TMS,isomer #3C[Si](C)(C)OC(=O)C1=CC=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C2590.4Semi standard non polar33892256
1-Salicylate glucuronide,3TMS,isomer #4C[Si](C)(C)OC(=O)C1=CC=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O2590.6Semi standard non polar33892256
1-Salicylate glucuronide,3TMS,isomer #5C[Si](C)(C)OC(=O)C1=CC=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O2597.0Semi standard non polar33892256
1-Salicylate glucuronide,3TMS,isomer #6C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC=C2C(=O)O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C2662.3Semi standard non polar33892256
1-Salicylate glucuronide,3TMS,isomer #7C[Si](C)(C)OC(=O)C1=CC=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C2589.7Semi standard non polar33892256
1-Salicylate glucuronide,3TMS,isomer #8C[Si](C)(C)OC(=O)C1=CC=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C2603.8Semi standard non polar33892256
1-Salicylate glucuronide,3TMS,isomer #9C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC=C2C(=O)O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C2683.1Semi standard non polar33892256
1-Salicylate glucuronide,4TMS,isomer #1C[Si](C)(C)OC(=O)C1=CC=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C2621.4Semi standard non polar33892256
1-Salicylate glucuronide,4TMS,isomer #2C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC=C2C(=O)O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C2705.7Semi standard non polar33892256
1-Salicylate glucuronide,4TMS,isomer #3C[Si](C)(C)OC(=O)C1=CC=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C2631.4Semi standard non polar33892256
1-Salicylate glucuronide,4TMS,isomer #4C[Si](C)(C)OC(=O)C1=CC=CC=C1O[C@@H]1O[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]1O2637.6Semi standard non polar33892256
1-Salicylate glucuronide,4TMS,isomer #5C[Si](C)(C)OC(=O)C1=CC=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C2670.9Semi standard non polar33892256
1-Salicylate glucuronide,5TMS,isomer #1C[Si](C)(C)OC(=O)C1=CC=CC=C1O[C@@H]1O[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]1O[Si](C)(C)C2698.0Semi standard non polar33892256
1-Salicylate glucuronide,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC=CC=C2C(=O)O)O[C@H](C(=O)O)[C@H]1O2901.4Semi standard non polar33892256
1-Salicylate glucuronide,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)O[C@H]1[C@H](OC2=CC=CC=C2C(=O)O)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O2895.5Semi standard non polar33892256
1-Salicylate glucuronide,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C1=CC=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O2884.7Semi standard non polar33892256
1-Salicylate glucuronide,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=CC=C2C(=O)O)[C@H](O)[C@H]1O2901.3Semi standard non polar33892256
1-Salicylate glucuronide,1TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC=C2C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O2929.0Semi standard non polar33892256
1-Salicylate glucuronide,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](OC2=CC=CC=C2C(=O)O)[C@@H]1O[Si](C)(C)C(C)(C)C3088.0Semi standard non polar33892256
1-Salicylate glucuronide,2TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC=C2C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C3148.7Semi standard non polar33892256
1-Salicylate glucuronide,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C1=CC=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O3084.0Semi standard non polar33892256
1-Salicylate glucuronide,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC=C2C(=O)O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O3145.0Semi standard non polar33892256
1-Salicylate glucuronide,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=CC=C2C(=O)O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C3090.0Semi standard non polar33892256
1-Salicylate glucuronide,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)C1=CC=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C3085.4Semi standard non polar33892256
1-Salicylate glucuronide,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC=C2C(=O)O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O3143.3Semi standard non polar33892256
1-Salicylate glucuronide,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=CC=C2C(=O)O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O3091.6Semi standard non polar33892256
1-Salicylate glucuronide,2TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC(=O)C1=CC=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O3109.7Semi standard non polar33892256
1-Salicylate glucuronide,2TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC(=O)C1=CC=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O3084.7Semi standard non polar33892256
1-Salicylate glucuronide,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC2=CC=CC=C2C(=O)O)O[C@H](C(=O)O)[C@H]1O[Si](C)(C)C(C)(C)C3263.9Semi standard non polar33892256
1-Salicylate glucuronide,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC(=O)C1=CC=CC=C1O[C@@H]1O[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]1O3327.7Semi standard non polar33892256
1-Salicylate glucuronide,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC=C2C(=O)O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O3312.5Semi standard non polar33892256
1-Salicylate glucuronide,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C1=CC=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C3270.2Semi standard non polar33892256
1-Salicylate glucuronide,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)C1=CC=CC=C1O[C@@H]1O[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]1O3307.8Semi standard non polar33892256
1-Salicylate glucuronide,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)C1=CC=CC=C1O[C@@H]1O[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]1O3271.0Semi standard non polar33892256
1-Salicylate glucuronide,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC=C2C(=O)O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C3317.6Semi standard non polar33892256
1-Salicylate glucuronide,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC(=O)C1=CC=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C3331.1Semi standard non polar33892256
1-Salicylate glucuronide,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC(=O)C1=CC=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C3283.3Semi standard non polar33892256
1-Salicylate glucuronide,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC=C2C(=O)O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C3355.3Semi standard non polar33892256
1-Salicylate glucuronide,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=CC=CC=C1O[C@@H]1O[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]1O[Si](C)(C)C(C)(C)C3446.8Semi standard non polar33892256
1-Salicylate glucuronide,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC=C2C(=O)O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C3499.8Semi standard non polar33892256
1-Salicylate glucuronide,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C1=CC=CC=C1O[C@@H]1O[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]1O[Si](C)(C)C(C)(C)C3471.4Semi standard non polar33892256
1-Salicylate glucuronide,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)C1=CC=CC=C1O[C@@H]1O[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]1O3477.2Semi standard non polar33892256
1-Salicylate glucuronide,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)C1=CC=CC=C1O[C@@H]1O[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]1O[Si](C)(C)C(C)(C)C3519.5Semi standard non polar33892256
1-Salicylate glucuronide,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=CC=CC=C1O[C@@H]1O[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]1O[Si](C)(C)C(C)(C)C3672.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1-Salicylate glucuronide GC-MS (Non-derivatized) - 70eV, Positivesplash10-052k-9550000000-bfda1443b58a18123c502017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Salicylate glucuronide GC-MS (5 TMS) - 70eV, Positivesplash10-0bt9-1011049000-42a32c8c51d46ffd01692017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Salicylate 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 - 1-Salicylate glucuronide 10V, Positive-QTOFsplash10-00ks-1973000000-626961414acef91a46e22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Salicylate glucuronide 20V, Positive-QTOFsplash10-0079-2910000000-b9397faa4d283bb568d12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Salicylate glucuronide 40V, Positive-QTOFsplash10-00dr-5900000000-1fd528ecdb5c9f4fcbe42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Salicylate glucuronide 10V, Negative-QTOFsplash10-03y0-2896000000-302900a94acf22b2daf02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Salicylate glucuronide 20V, Negative-QTOFsplash10-00ko-7890000000-594604f1c9702490b07e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Salicylate glucuronide 40V, Negative-QTOFsplash10-000f-9400000000-8c26f4535f98da1902482016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Salicylate glucuronide 10V, Positive-QTOFsplash10-0101-0963000000-ebf3eac7c713cd9bf3dd2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Salicylate glucuronide 20V, Positive-QTOFsplash10-004i-0590000000-1aaab307bf3a5b00d4972021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Salicylate glucuronide 40V, Positive-QTOFsplash10-00di-3910000000-04c172fc176eb5e48bec2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Salicylate glucuronide 10V, Negative-QTOFsplash10-0006-8493000000-d94d821ee31388a8475d2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Salicylate glucuronide 20V, Negative-QTOFsplash10-0006-9230000000-c3f15af9ffa42a5d85de2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Salicylate glucuronide 40V, Negative-QTOFsplash10-0006-9100000000-ce072de00a54930bd67f2021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
Biospecimen Locations
  • Blood
  • Urine
Tissue Locations
  • Kidney
  • Liver
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableNormal
      Not Available
details
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableNormal
      Not Available
details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB027465
KNApSAcK IDNot Available
Chemspider ID2341148
KEGG Compound IDNot Available
BioCyc IDBeta-D-Glucuronides
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound3084023
PDB IDNot Available
ChEBI ID73961
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

Only showing the first 10 proteins. There are 18 proteins in total.

Enzymes

General function:
Involved in transferase activity, transferring hexosyl groups
Specific function:
UDPGTs are of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isozyme has glucuronidating capacity with steroid substrates such as 5-beta-androstane 3-alpha,17-beta-diol, estradiol, ADT, eugenol and bile acids. Only isoform 1 seems to be active.
Gene Name:
UGT2B28
Uniprot ID:
Q9BY64
Molecular weight:
38742.9
General function:
Involved in transferase activity, transferring hexosyl groups
Specific function:
UDPGTs are of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isozyme is active on polyhydroxylated estrogens (such as estriol, 4-hydroxyestrone and 2-hydroxyestriol) and xenobiotics (such as 4-methylumbelliferone, 1-naphthol, 4-nitrophenol, 2-aminophenol, 4-hydroxybiphenyl and menthol). It is capable of 6 alpha-hydroxyglucuronidation of hyodeoxycholic acid.
Gene Name:
UGT2B4
Uniprot ID:
P06133
Molecular weight:
60512.035
General function:
Involved in transferase activity, transferring hexosyl groups
Specific function:
UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate.
Gene Name:
UGT1A4
Uniprot ID:
P22310
Molecular weight:
60024.535
General function:
Involved in transferase activity, transferring hexosyl groups
Specific function:
UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. Its unique specificity for 3,4-catechol estrogens and estriol suggests it may play an important role in regulating the level and activity of these potent and active estrogen metabolites. Is also active with androsterone, hyodeoxycholic acid and tetrachlorocatechol (in vitro).
Gene Name:
UGT2B7
Uniprot ID:
P16662
Molecular weight:
60720.15
General function:
Involved in transferase activity, transferring hexosyl groups
Specific function:
UDPGTs are of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isozyme displays activity toward several classes of xenobiotic substrates, including simple phenolic compounds, 7-hydroxylated coumarins, flavonoids, anthraquinones, and certain drugs and their hydroxylated metabolites. It also catalyzes the glucuronidation of endogenous estrogens and androgens.
Gene Name:
UGT2B15
Uniprot ID:
P54855
Molecular weight:
61035.815
General function:
Involved in transferase activity, transferring hexosyl groups
Specific function:
UDP-glucuronosyltransferases catalyze phase II biotransformation reactions in which lipophilic substrates are conjugated with glucuronic acid to increase water solubility and enhance excretion. They are of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. Active on odorants and seems to be involved in olfaction; it could help clear lipophilic odorant molecules from the sensory epithelium.
Gene Name:
UGT2A1
Uniprot ID:
Q9Y4X1
Molecular weight:
60771.605
General function:
Involved in transferase activity, transferring hexosyl groups
Specific function:
UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate. Is also able to catalyze the glucuronidation of 17beta-estradiol, 17alpha-ethinylestradiol, 1-hydroxypyrene, 4-methylumbelliferone, 1-naphthol, paranitrophenol, scopoletin, and umbelliferone.
Gene Name:
UGT1A1
Uniprot ID:
P22309
Molecular weight:
59590.91
General function:
Involved in transferase activity, transferring hexosyl groups
Specific function:
UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform has specificity for phenols.
Gene Name:
UGT1A9
Uniprot ID:
O60656
Molecular weight:
59940.495
General function:
Involved in transferase activity, transferring hexosyl groups
Specific function:
UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds.
Gene Name:
UGT1A3
Uniprot ID:
P35503
Molecular weight:
60337.835
General function:
Involved in transferase activity, transferring hexosyl groups
Specific function:
UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. The major substrates of this isozyme are eugenol > 4-methylumbelliferone > dihydrotestosterone (DHT) > androstane-3-alpha,17-beta-diol (3-alpha-diol) > testosterone > androsterone (ADT).
Gene Name:
UGT2B17
Uniprot ID:
O75795
Molecular weight:
61094.915

Only showing the first 10 proteins. There are 18 proteins in total.