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

Name

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

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 447.44
Monoisotopic: 447.152931389

Chemical Formula

C₂₂H₂₅NO₉

InChI Key

CTUXVSHJUQDOEO-QAKXDBDYSA-N

InChI

InChI=1S/C22H25NO9/c1-11(24)2-3-12-4-5-14-9-15(7-6-13(14)8-12)31-22-19(29)17(27)18(28)20(32-22)21(30)23-10-16(25)26/h4-9,17-20,22,27-29H,2-3,10H2,1H3,(H,23,30)(H,25,26)/t17-,18-,19+,20-,22?/m0/s1

IUPAC Name

2-{[(2S,3S,4S,5R)-3,4,5-trihydroxy-6-{[6-(3-oxobutyl)naphthalen-2-yl]oxy}oxan-2-yl]formamido}acetic 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)NCC(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	splash10-0002-0329800000-3eba39289d6ff4204733
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03dj-1590500000-ab0fe1d21eb233c3bb6d
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a7i-2109200000-1903cf0c82a6ed2b8b8f
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-054k-5639600000-c4b220212b392100da00
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001l-2902100000-880a141fc8d8a201dda2
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00r6-1911000000-34a51bdfea17840b112f

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	201.14958	predicted	DeepCCS 1.0 (2019)
[M+H]+	203.23555	predicted	DeepCCS 1.0 (2019)
[M+Na]+	209.59465	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.578 mg/mL	ALOGPS
logP	0.86	ALOGPS
logP	0.018	Chemaxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	3.15	Chemaxon
pKa (Strongest Basic)	-3.7	Chemaxon
Physiological Charge	-1	Chemaxon
Hydrogen Acceptor Count	9	Chemaxon
Hydrogen Donor Count	5	Chemaxon
Polar Surface Area	162.62 Å²	Chemaxon
Rotatable Bond Count	8	Chemaxon
Refractivity	108.76 m³·mol^-1	Chemaxon
Polarizability	44.75 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 glycine conjugate

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

Collision Cross Sections (CCS)