Metabolite 6-methoxy-naphthylacetic acid glucuronide

Name

6-methoxy-naphthylacetic acid glucuronide

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 392.36
Monoisotopic: 392.110732224

Chemical Formula

C₁₉H₂₀O₉

InChI Key

IPKOMFMTOUPAMM-OOHXRKOZSA-N

InChI

InChI=1S/C19H20O9/c1-26-12-5-4-10-6-9(2-3-11(10)8-12)7-13(20)27-19-16(23)14(21)15(22)17(28-19)18(24)25/h2-6,8,14-17,19,21-23H,7H2,1H3,(H,24,25)/t14-,15-,16+,17-,19?/m0/s1

IUPAC Name

(2S,3S,4S,5R)-3,4,5-trihydroxy-6-{[2-(6-methoxynaphthalen-2-yl)acetyl]oxy}oxane-2-carboxylic acid

SMILES

COC1=CC=C2C=C(CC(=O)OC3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C=CC2=C1

Reactions

Nabumetone

3-OH-nabumetone

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0007-0119000000-2ec3914a8fdcc6da5747
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4l-0819000000-7ca3bb543ea501afff8c
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00kb-0911000000-565dd041d44999c3e641
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-05mn-1935000000-25567c7754e691dd135e
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-05fr-0932000000-31c88af94c5e5b09d380
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-066s-1946000000-cdf71952a9be708716fc

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	186.36627	predicted	DeepCCS 1.0 (2019)
[M+H]+	188.76186	predicted	DeepCCS 1.0 (2019)
[M+Na]+	194.67438	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	1.09 mg/mL	ALOGPS
logP	0.52	ALOGPS
logP	0.5	Chemaxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	3.36	Chemaxon
pKa (Strongest Basic)	-3.7	Chemaxon
Physiological Charge	-1	Chemaxon
Hydrogen Acceptor Count	8	Chemaxon
Hydrogen Donor Count	4	Chemaxon
Polar Surface Area	142.75 Å²	Chemaxon
Rotatable Bond Count	6	Chemaxon
Refractivity	92.58 m³·mol^-1	Chemaxon
Polarizability	38.65 Å³	Chemaxon
Number of Rings	3	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	Yes	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Metabolite 6-methoxy-naphthylacetic acid glucuronide

Structure for 6-methoxy-naphthylacetic acid glucuronide

Collision Cross Sections (CCS)