Metabolite 3-Hydroxymorphinan O-glucuronide

Name

3-Hydroxymorphinan O-glucuronide

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 419.4682
Monoisotopic: 419.194402287

Chemical Formula

C₂₂H₂₉NO₇

InChI Key

QYVMECDBFFRIEZ-DESFNQSRSA-N

InChI

InChI=1S/C22H29NO7/c24-16-17(25)19(20(27)28)30-21(18(16)26)29-12-5-4-11-9-15-13-3-1-2-6-22(13,7-8-23-15)14(11)10-12/h4-5,10,13,15-19,21,23-26H,1-3,6-9H2,(H,27,28)/t13-,15+,16+,17+,18-,19+,21?,22+/m1/s1

IUPAC Name

(2S,3S,4S,5R)-6-[(1S,9S,10S)-17-azatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2(7),3,5-trien-4-yloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

SMILES

[H][C@]12CCCC[C@]11CCN[C@H]2CC2=C1C=C(OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C=C2

Reactions

Dextromethorphan

Dextrorphan

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00di-0200900000-070a8439879f9aae3303
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014l-0724900000-7291e5deee1cfd03fb97
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0fdo-0259800000-71eda45b4e07079b5724
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0mif-7659400000-d4c8b824fbaf519a3cdc
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-006x-5397100000-ded1b88cff9ee62589e6
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-4191000000-97d803310e3794a5e920

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	193.55905	predicted	DeepCCS 1.0 (2019)
[M+H]+	195.56763	predicted	DeepCCS 1.0 (2019)
[M+Na]+	201.89645	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	1.53 mg/mL	ALOGPS
logP	-0.33	ALOGPS
logP	-1.5	Chemaxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	2.85	Chemaxon
pKa (Strongest Basic)	10.21	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	8	Chemaxon
Hydrogen Donor Count	5	Chemaxon
Polar Surface Area	128.48 Å²	Chemaxon
Rotatable Bond Count	3	Chemaxon
Refractivity	104.8 m³·mol^-1	Chemaxon
Polarizability	42.75 Å³	Chemaxon
Number of Rings	5	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite 3-Hydroxymorphinan O-glucuronide

Structure for 3-Hydroxymorphinan O-glucuronide

Collision Cross Sections (CCS)