Metabolite 6-Hydroxymelatonin glucuronide

Name
6-Hydroxymelatonin glucuronide
Description
Not Available
Structure
Similar Structures
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
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-016r-0119800000-f2e0f8a9a92c77a16cbe
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0005900000-75af35cefff267c1a428
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-014l-2119100000-7c99b9d0f94b7152d58f
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-9204100000-0d362c4a6edf682292c8
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0kmr-5956100000-25b57373dc1b6d649aa8
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0603-1947000000-be5b169c812454ba3c83
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-187.53416
predicted
DeepCCS 1.0 (2019)
[M+H]+189.92973
predicted
DeepCCS 1.0 (2019)
[M+Na]+196.73949
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility3.69 mg/mLALOGPS
logP-0.08ALOGPS
logP-1.1Chemaxon
logS-2.1ALOGPS
pKa (Strongest Acidic)3.28Chemaxon
pKa (Strongest Basic)-1.6Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count9Chemaxon
Hydrogen Donor Count6Chemaxon
Polar Surface Area170.57 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity100.27 m3·mol-1Chemaxon
Polarizability42.01 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon