Metabolite N-Acetyl-5-hydroxytryptamine glucuronide

Name
N-Acetyl-5-hydroxytryptamine glucuronide
HMDB ID
Not Available
Description
Not Available
Structure
Thumb
CAS number
Not Available
Weight
Average: 394.3759
Monoisotopic: 394.13761569
Chemical Formula
C18H22N2O8
InChI Key
DRKQFNYKSNWOTC-PDHYLSHYSA-N
InChI
InChI=1S/C18H22N2O8/c1-8(21)19-5-4-9-7-20-12-3-2-10(6-11(9)12)27-18-15(24)13(22)14(23)16(28-18)17(25)26/h2-3,6-7,13-16,18,20,22-24H,4-5H2,1H3,(H,19,21)(H,25,26)/t13-,14-,15+,16-,18?/m0/s1
IUPAC Name
(2S,3S,4S,5R)-6-{[3-(2-acetamidoethyl)-1H-indol-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES
CC(=O)NCCC1=CNC2=C1C=C(OC1O[[email protected]@H]([[email protected]@H](O)[[email protected]](O)[[email protected]]1O)C(O)=O)C=C2
Reactions
Predicted Properties
PropertyValueSource
Water Solubility4.89 mg/mLALOGPS
logP-0.15ALOGPS
logP-0.95ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)3.32ChemAxon
pKa (Strongest Basic)-0.94ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area161.34 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity93.81 m3·mol-1ChemAxon
Polarizability38.49 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon