Metabolite 6-hydroxy-naphthylacetic acid glucuronide

Name

6-hydroxy-naphthylacetic acid glucuronide

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 378.333
Monoisotopic: 378.09508216

Chemical Formula

C₁₈H₁₈O₉

InChI Key

CAJJAAUTSZDBBX-PDHYLSHYSA-N

InChI

InChI=1S/C18H18O9/c19-11-4-3-9-5-8(1-2-10(9)7-11)6-12(20)26-18-15(23)13(21)14(22)16(27-18)17(24)25/h1-5,7,13-16,18-19,21-23H,6H2,(H,24,25)/t13-,14-,15+,16-,18?/m0/s1

IUPAC Name

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

SMILES

O[C@@H]1[C@@H](O)C(OC(=O)CC2=CC3=CC=C(O)C=C3C=C2)O[C@@H]([C@H]1O)C(O)=O

Reactions

Nabumetone

3-OH-nabumetone

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004i-0229000000-6e658c0ff515d0ce6437
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0fb9-0941000000-baa0c5841c7dbd8107ed
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-05n0-0911000000-5249d3537e7edb79c643
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0zi0-0972000000-0146da4bc0c599668029
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4r-0931000000-e2792da36708ab35b421
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0920000000-005a25e1b841b469ce51

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	184.06699	predicted	DeepCCS 1.0 (2019)
[M+H]+	186.46255	predicted	DeepCCS 1.0 (2019)
[M+Na]+	192.44365	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	1.61 mg/mL	ALOGPS
logP	0.47	ALOGPS
logP	0.35	Chemaxon
logS	-2.4	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	5	Chemaxon
Polar Surface Area	153.75 Å²	Chemaxon
Rotatable Bond Count	5	Chemaxon
Refractivity	88.1 m³·mol^-1	Chemaxon
Polarizability	36.54 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	No	Chemaxon

Metabolite 6-hydroxy-naphthylacetic acid glucuronide

Structure for 6-hydroxy-naphthylacetic acid glucuronide

Collision Cross Sections (CCS)