Name<i>N</i>-Acetyl-5-hydroxytryptamine glucuronide
HMDB IDNot Available
DescriptionNot Available
Structure
Thumb
CAS numberNot Available
WeightAverage: 394.3759
Monoisotopic: 394.13761569
Chemical FormulaC18H22N2O8
InChI KeyDRKQFNYKSNWOTC-SQEZVUNBNA-N
InChI
InChI=1/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?/s2
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[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C=C2
Reactions
SubstrateEnzymesProduct
<i>N</i>-Acetyl-5-hydroxytryptamine
<i>N</i>-Acetyl-5-hydroxytryptamine glucuronideDetails
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