Metabolite Naloxone 3-Glucuronide

Name

Naloxone 3-Glucuronide

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

86O922U8J0

CAS number

Not Available

Weight

Average: 503.504
Monoisotopic: 503.179146138

Chemical Formula

C₂₅H₂₉NO₁₀

InChI Key

DSRNCSJRHACUJL-JXOQMJNJSA-N

InChI

InChI=1S/C25H29NO10/c1-2-8-26-9-7-24-15-11-3-4-13(34-23-18(30)16(28)17(29)20(36-23)22(31)32)19(15)35-21(24)12(27)5-6-25(24,33)14(26)10-11/h2-4,14,16-18,20-21,23,28-30,33H,1,5-10H2,(H,31,32)/t14-,16+,17+,18-,20+,21+,23-,24+,25-/m1/s1

IUPAC Name

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[(1S,5R,13R,17S)-17-hydroxy-14-oxo-4-(prop-2-en-1-yl)-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10-trien-10-yl]oxy}oxane-2-carboxylic acid

SMILES

[H][C@@]12OC3=C(O[C@]4([H])O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]4([H])O)C=CC4=C3[C@@]11CCN(CC=C)[C@]([H])(C4)[C@]1(O)CCC2=O

Reactions

Naloxone

Naloxone 3-Glucuronide

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0fb9-0009140000-b8e3fedb06e106ac697a
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0udi-0001190000-016d4d239af55200ba90
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-01p9-0003910000-570010a0b9ec030fe6c6
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0ufu-8409670000-f796a2435c32b8eb1858
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0kdr-8309520000-61534af65c328f3d899c
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0ik9-1209720000-a09d7ecc910617ac7491

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	196.3376	predicted	DeepCCS 1.0 (2019)
[M+H]+	198.12175	predicted	DeepCCS 1.0 (2019)
[M+Na]+	204.39029	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 22905997
ZINC: ZINC000003920820

Predicted Properties

Property	Value	Source
Water Solubility	6.06 mg/mL	ALOGPS
logP	-0.33	ALOGPS
logP	-3.1	Chemaxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	2.68	Chemaxon
pKa (Strongest Basic)	8.37	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	11	Chemaxon
Hydrogen Donor Count	5	Chemaxon
Polar Surface Area	166.22 Å²	Chemaxon
Rotatable Bond Count	5	Chemaxon
Refractivity	120.73 m³·mol^-1	Chemaxon
Polarizability	49.21 Å³	Chemaxon
Number of Rings	6	Chemaxon
Bioavailability	0	Chemaxon
Rule of Five	No	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite Naloxone 3-Glucuronide

Structure for Naloxone 3-Glucuronide

Collision Cross Sections (CCS)