Metabolite 4-(6-Methoxy-2-naphthyl)- butan-2-ol glucuronide

Name
4-(6-Methoxy-2-naphthyl)- butan-2-ol glucuronide
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 406.431
Monoisotopic: 406.162767797
Chemical Formula
C21H26O8
InChI Key
FCKFEZZRPILLJZ-JGKCOXQMSA-N
InChI
InChI=1S/C21H26O8/c1-11(28-21-18(24)16(22)17(23)19(29-21)20(25)26)3-4-12-5-6-14-10-15(27-2)8-7-13(14)9-12/h5-11,16-19,21-24H,3-4H2,1-2H3,(H,25,26)/t11?,16-,17-,18+,19-,21?/m0/s1
IUPAC Name
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-{[4-(6-methoxynaphthalen-2-yl)butan-2-yl]oxy}oxane-2-carboxylic acid
SMILES
COC1=CC2=C(C=C1)C=C(CCC(C)OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C=C2
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-0190200000-b5ef88ef63cab074691e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-01vk-0894100000-958254926de4cb0009b9
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-0690000000-226c01176a4fe287ca3f
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0btj-2947100000-fa7fa2b69b193dd03831
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0aba-1921000000-b779093a557d29081641
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-03xr-1988000000-d12b460247df276b4a68
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-187.47365
predicted
DeepCCS 1.0 (2019)
[M+H]+189.86922
predicted
DeepCCS 1.0 (2019)
[M+Na]+196.9128
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.397 mg/mLALOGPS
logP1.8ALOGPS
logP1.74Chemaxon
logS-3ALOGPS
pKa (Strongest Acidic)3.54Chemaxon
pKa (Strongest Basic)-3.7Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count8Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area125.68 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity101.84 m3·mol-1Chemaxon
Polarizability42.5 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon