Metabolite reduced O-desmethyl-3-hydroxy-nabumetone glucuronide glycine conjugate

Name

reduced O-desmethyl-3-hydroxy-nabumetone glucuronide glycine conjugate

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 465.455
Monoisotopic: 465.163496073

Chemical Formula

C₂₂H₂₇NO₁₀

InChI Key

MCPHYWXZNRPSNT-CTSPYIRLSA-N

InChI

InChI=1S/C22H27NO10/c1-10(24)15(25)7-11-2-3-13-8-14(5-4-12(13)6-11)32-22-19(30)17(28)18(29)20(33-22)21(31)23-9-16(26)27/h2-6,8,10,15,17-20,22,24-25,28-30H,7,9H2,1H3,(H,23,31)(H,26,27)/t10?,15?,17-,18-,19+,20-,22?/m0/s1

IUPAC Name

2-{[(2S,3S,4S,5R)-6-{[6-(2,3-dihydroxybutyl)naphthalen-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]formamido}acetic acid

SMILES

CC(O)C(O)CC1=CC2=C(C=C1)C=C(OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(=O)NCC(O)=O)C=C2

Reactions

Nabumetone

3-OH-nabumetone

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0002-0035900000-f7f1c19eeededc239f9e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03di-3252900000-de834378ac84bf5f5bdf
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000t-2039800000-f0e8c7731c2152a9605f
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-006t-4019400000-3c1efe0dc654cdc2af69
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000w-1912100000-fad98c9c0744c9f67160
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0c10-3941000000-ee7a3e5750f0e8db3256

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	204.31633	predicted	DeepCCS 1.0 (2019)
[M+H]+	206.21175	predicted	DeepCCS 1.0 (2019)
[M+Na]+	212.34967	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	1.15 mg/mL	ALOGPS
logP	-0.43	ALOGPS
logP	-1.1	Chemaxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	3.15	Chemaxon
pKa (Strongest Basic)	-3	Chemaxon
Physiological Charge	-1	Chemaxon
Hydrogen Acceptor Count	10	Chemaxon
Hydrogen Donor Count	7	Chemaxon
Polar Surface Area	186.01 Å²	Chemaxon
Rotatable Bond Count	8	Chemaxon
Refractivity	111.26 m³·mol^-1	Chemaxon
Polarizability	46.28 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

Metabolite reduced O-desmethyl-3-hydroxy-nabumetone glucuronide glycine conjugate

Structure for reduced O-desmethyl-3-hydroxy-nabumetone glucuronide glycine conjugate

Collision Cross Sections (CCS)