Metabolite 4-(6-Hydroxy-2-naphthyl)- butan-2-one glucuronide

Name

4-(6-Hydroxy-2-naphthyl)- butan-2-one glucuronide

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 390.388
Monoisotopic: 390.131467668

Chemical Formula

C₂₀H₂₂O₈

InChI Key

DZNUVACTAOVDJO-BCHVZBRRSA-N

InChI

InChI=1S/C20H22O8/c1-10(21)2-3-11-4-5-13-9-14(7-6-12(13)8-11)27-20-17(24)15(22)16(23)18(28-20)19(25)26/h4-9,15-18,20,22-24H,2-3H2,1H3,(H,25,26)/t15-,16-,17+,18-,20?/m0/s1

IUPAC Name

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

SMILES

CC(=O)CCC1=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

4-(6-Hydroxy-2-naphthyl)- butan-2-one

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-006y-0319000000-4995525ea5be1d853043
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000i-1439000000-62ec503f31047920d019
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-05fs-0209000000-e6373259c76befb43523
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-05fs-5429000000-292608d73f7dea3051c9
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0udl-1976000000-131fbc18913800d01f70
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-02tc-1943000000-970290c23eb61fc89921

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	181.62596	predicted	DeepCCS 1.0 (2019)
[M+H]+	184.02151	predicted	DeepCCS 1.0 (2019)
[M+Na]+	190.36772	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.459 mg/mL	ALOGPS
logP	1.09	ALOGPS
logP	1.12	Chemaxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	3.43	Chemaxon
pKa (Strongest Basic)	-3.7	Chemaxon
Physiological Charge	-1	Chemaxon
Hydrogen Acceptor Count	8	Chemaxon
Hydrogen Donor Count	4	Chemaxon
Polar Surface Area	133.52 Å²	Chemaxon
Rotatable Bond Count	6	Chemaxon
Refractivity	95.96 m³·mol^-1	Chemaxon
Polarizability	39.62 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 4-(6-Hydroxy-2-naphthyl)- butan-2-one glucuronide

Structure for 4-(6-Hydroxy-2-naphthyl)- butan-2-one glucuronide

Collision Cross Sections (CCS)