Metabolite Nalmefene 3-O-glucuronide

Name

Nalmefene 3-O-glucuronide

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 515.559
Monoisotopic: 515.215531647

Chemical Formula

C₂₇H₃₃NO₉

InChI Key

GVGAHFUWCOKTSI-RHOGOBSJSA-N

InChI

InChI=1S/C27H33NO9/c1-12-6-7-27(34)16-10-14-4-5-15(35-25-20(31)18(29)19(30)22(37-25)24(32)33)21-17(14)26(27,23(12)36-21)8-9-28(16)11-13-2-3-13/h4-5,13,16,18-20,22-23,25,29-31,34H,1-3,6-11H2,(H,32,33)/t16-,18?,19?,20?,22?,23+,25?,26+,27-/m1/s1

IUPAC Name

6-{[(1S,5R,13S,17S)-4-(cyclopropylmethyl)-17-hydroxy-14-methylidene-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}-3,4,5-trihydroxyoxane-2-carboxylic acid

SMILES

[H][C@@]12OC3=C(OC4OC(C(O)C(O)C4O)C(O)=O)C=CC4=C3[C@@]11CCN(CC3CC3)[C@]([H])(C4)[C@]1(O)CCC2=C

Reactions

Nalmefene

Nalmefene 3-O-glucuronide

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014l-0007090000-65e35f5ad40669e68ca1
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03di-0000090000-7098dd730b2f7a17068e
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014j-0005970000-6eaa58605079411d13ce
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03kj-9106750000-2905886f994accacd8b0
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-016r-0205930000-00fc6720d229ab470937
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-052u-8514910000-49a5527853402353c6ef

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	209.6348	predicted	DeepCCS 1.0 (2019)
[M+H]+	211.86885	predicted	DeepCCS 1.0 (2019)
[M+Na]+	217.70613	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	2.23 mg/mL	ALOGPS
logP	0.04	ALOGPS
logP	-2.3	Chemaxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	2.69	Chemaxon
pKa (Strongest Basic)	9.77	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	10	Chemaxon
Hydrogen Donor Count	5	Chemaxon
Polar Surface Area	149.15 Å²	Chemaxon
Rotatable Bond Count	5	Chemaxon
Refractivity	127.22 m³·mol^-1	Chemaxon
Polarizability	52.33 Å³	Chemaxon
Number of Rings	7	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	No	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite Nalmefene 3-O-glucuronide

Structure for Nalmefene 3-O-glucuronide

Collision Cross Sections (CCS)