Metabolite 6-Hydroxymelatonin glucuronide
- Name
- 6-Hydroxymelatonin glucuronide
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 424.4019
Monoisotopic: 424.148180376 - Chemical Formula
- C19H24N2O9
- InChI Key
- BIRHYNBRXCOXLU-OOHXRKOZSA-N
- InChI
- InChI=1S/C19H24N2O9/c1-8(22)20-4-3-9-7-21-11-6-13(12(28-2)5-10(9)11)29-19-16(25)14(23)15(24)17(30-19)18(26)27/h5-7,14-17,19,21,23-25H,3-4H2,1-2H3,(H,20,22)(H,26,27)/t14-,15-,16+,17-,19?/m0/s1
- IUPAC Name
- (2S,3S,4S,5R)-6-{[3-(2-acetamidoethyl)-5-methoxy-1H-indol-6-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
- SMILES
- COC1=CC2=C(NC=C2CCNC(C)=O)C=C1OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O
- Reactions
- Melatonin 6-Hydroxymelatonin
- 6-Hydroxymelatonin 6-Hydroxymelatonin sulfate
- 6-Hydroxymelatonin 6-Hydroxymelatonin glucuronide
- Melatonin 6-Hydroxymelatonin
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 187.53416 predictedDeepCCS 1.0 (2019) [M+H]+ 189.92973 predictedDeepCCS 1.0 (2019) [M+Na]+ 196.73949 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 3.69 mg/mL ALOGPS logP -0.08 ALOGPS logP -1.1 Chemaxon logS -2.1 ALOGPS pKa (Strongest Acidic) 3.28 Chemaxon pKa (Strongest Basic) -1.6 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 9 Chemaxon Hydrogen Donor Count 6 Chemaxon Polar Surface Area 170.57 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 100.27 m3·mol-1 Chemaxon Polarizability 42.01 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon