Name1-Salicylate glucuronide
HMDB IDNot Available
DescriptionNot Available
Structure
Thumb
CAS numberNot Available
WeightAverage: 314.2449
Monoisotopic: 314.063782046
Chemical FormulaC13H14O9
InChI KeyJSCWDKKMLIQCMR-CDHFTJPESA-N
InChI
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
IUPAC Name
(2S,3S,4S,5R,6S)-6-(2-carboxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
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
Reactions
SubstrateEnzymesProduct
Acetylsalicylic acid
Not Available
1-Salicylate glucuronideDetails
Predicted Properties
PropertyValueSource
Water Solubility18.1 mg/mLALOGPS
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 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity67.31 m3·mol-1ChemAxon
Polarizability28.06 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon