Metabolite Dextrorphan O-glucuronide

Name

Dextrorphan O-glucuronide

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 433.4947
Monoisotopic: 433.210052351

Chemical Formula

C₂₃H₃₁NO₇

InChI Key

YQAUTKINOXBFCA-DCWOAAMISA-N

InChI

InChI=1S/C23H31NO7/c1-24-9-8-23-7-3-2-4-14(23)16(24)10-12-5-6-13(11-15(12)23)30-22-19(27)17(25)18(26)20(31-22)21(28)29/h5-6,11,14,16-20,22,25-27H,2-4,7-10H2,1H3,(H,28,29)/t14-,16+,17+,18+,19-,20+,22?,23+/m1/s1

IUPAC Name

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

SMILES

[H][C@]12CCCC[C@]11CCN(C)[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	splash10-001i-0050900000-159f3865519a7137f02f
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-0400900000-09944135c1f8d74689f7
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0795600000-f963a2583d4d70d84cc0
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a59-9447600000-3cbd6ec39ffcda0e74ff
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000w-0049100000-b62c4d421dae559c412c
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-8369200000-0336483e240f58dff559

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	195.51964	predicted	DeepCCS 1.0 (2019)
[M+H]+	197.41505	predicted	DeepCCS 1.0 (2019)
[M+Na]+	203.34071	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 21865145
ChEBI: 32645

Predicted Properties

Property	Value	Source
Water Solubility	1.2 mg/mL	ALOGPS
logP	1.38	ALOGPS
logP	-1.3	Chemaxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	2.85	Chemaxon
pKa (Strongest Basic)	9.82	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	8	Chemaxon
Hydrogen Donor Count	4	Chemaxon
Polar Surface Area	119.69 Å²	Chemaxon
Rotatable Bond Count	3	Chemaxon
Refractivity	110.09 m³·mol^-1	Chemaxon
Polarizability	45.14 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 Dextrorphan O-glucuronide

Structure for Dextrorphan O-glucuronide

Collision Cross Sections (CCS)