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

Name

reduced O-desmethyl-3-hydroxy-nabumetone glucuronide

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 408.403
Monoisotopic: 408.142032353

Chemical Formula

C₂₀H₂₄O₉

InChI Key

MXOWVECUNBKQKG-ZVAUZSHESA-N

InChI

InChI=1S/C20H24O9/c1-9(21)14(22)7-10-2-3-12-8-13(5-4-11(12)6-10)28-20-17(25)15(23)16(24)18(29-20)19(26)27/h2-6,8-9,14-18,20-25H,7H2,1H3,(H,26,27)/t9?,14?,15-,16-,17+,18-,20?/m0/s1

IUPAC Name

(2S,3S,4S,5R)-6-{[6-(2,3-dihydroxybutyl)naphthalen-2-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic 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)=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	splash10-00xu-0039000000-cdead837419ea93211c7
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0bti-3259200000-23e6f77e53e9d862bd61
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00xu-0129000000-93f7371686a399230928
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0540-5129000000-bc80849d979fd1e78543
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-006y-2935000000-3ef42457e03b86b26e30
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-053r-2965000000-84011c5491761ceca845

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	182.89977	predicted	DeepCCS 1.0 (2019)
[M+H]+	185.29532	predicted	DeepCCS 1.0 (2019)
[M+Na]+	191.29738	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	1.13 mg/mL	ALOGPS
logP	-0.1	ALOGPS
logP	0.019	Chemaxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	3.44	Chemaxon
pKa (Strongest Basic)	-3	Chemaxon
Physiological Charge	-1	Chemaxon
Hydrogen Acceptor Count	9	Chemaxon
Hydrogen Donor Count	6	Chemaxon
Polar Surface Area	156.91 Å²	Chemaxon
Rotatable Bond Count	6	Chemaxon
Refractivity	98.45 m³·mol^-1	Chemaxon
Polarizability	41.12 Å³	Chemaxon
Number of Rings	3	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	No	Chemaxon
Ghose Filter	Yes	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

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

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

Collision Cross Sections (CCS)