Metabolite 9-O-demethylemetine glucuronide

Name

9-O-demethylemetine glucuronide

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 660.761
Monoisotopic: 660.325810374

Chemical Formula

C₃₄H₄₈N₂O₁₁

InChI Key

JYOOEMOMWSIXMM-WCXAQALSSA-N

InChI

InChI=1S/C34H48N2O11/c1-5-17-16-36-9-7-20-13-23(43-2)26(45-4)15-34(20,42)27(36)12-19(17)10-22-21-14-24(44-3)25(11-18(21)6-8-35-22)46-33-30(39)28(37)29(38)31(47-33)32(40)41/h11,13-15,17,19-20,22,27-31,33,35,37-39,42H,5-10,12,16H2,1-4H3,(H,40,41)/t17?,19?,20?,22?,27?,28-,29-,30+,31-,33?,34?/m0/s1

IUPAC Name

(2S,3S,4S,5R)-6-{[1-({3-ethyl-11a-hydroxy-9,10-dimethoxy-1H,2H,3H,4H,6H,7H,7aH,11aH,11bH-pyrido[2,1-a]isoquinolin-2-yl}methyl)-7-methoxy-1,2,3,4-tetrahydroisoquinolin-6-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

SMILES

CCC1CN2CCC3C=C(OC)C(OC)=CC3(O)C2CC1CC1NCCC2=C1C=C(OC)C(OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)=C2

Reactions

Ipecac

10-O-demethylemetine and 9-O-demethylemetine
- 9-O-demethylemetine
  
  9-O-demethylemetine glucuronide

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03dr-0000908000-29bd5d46842231e74149
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0000009000-8d771774fe4160a19312
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00ku-0110904000-9afca1ac5127eb01a4a7
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-8900178000-1e51b79dbe0026d8a819
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0400-1910575000-2b7c4b6a80e7c043bf9f
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0avi-4500594000-0f5f9a322f1afa6ff906

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	231.0086	predicted	DeepCCS 1.0 (2019)
[M+H]+	232.85751	predicted	DeepCCS 1.0 (2019)
[M+Na]+	239.16556	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.523 mg/mL	ALOGPS
logP	1.62	ALOGPS
logP	-2.8	Chemaxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	2.76	Chemaxon
pKa (Strongest Basic)	9.98	Chemaxon
Physiological Charge	1	Chemaxon
Hydrogen Acceptor Count	13	Chemaxon
Hydrogen Donor Count	6	Chemaxon
Polar Surface Area	179.64 Å²	Chemaxon
Rotatable Bond Count	9	Chemaxon
Refractivity	171.73 m³·mol^-1	Chemaxon
Polarizability	70.29 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	Yes	Chemaxon

Metabolite 9-O-demethylemetine glucuronide

Structure for 9-O-demethylemetine glucuronide

Collision Cross Sections (CCS)