Metabolite 2-hydroxy-imipramine glucuronide

Name

2-hydroxy-imipramine glucuronide

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 472.5308
Monoisotopic: 472.220951388

Chemical Formula

C₂₅H₃₂N₂O₇

InChI Key

CBEJFHYWZSCYSD-LYVDORBWSA-N

InChI

InChI=1S/C25H32N2O7/c1-26(2)12-5-13-27-18-7-4-3-6-15(18)8-9-16-14-17(10-11-19(16)27)33-25-22(30)20(28)21(29)23(34-25)24(31)32/h3-4,6-7,10-11,14,20-23,25,28-30H,5,8-9,12-13H2,1-2H3,(H,31,32)/t20-,21-,22+,23-,25+/m0/s1

IUPAC Name

(2S,3S,4S,5R,6S)-6-({2-[3-(dimethylamino)propyl]-2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaen-6-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

SMILES

CN(C)CCCN1C2=CC=CC=C2CCC2=CC(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)=CC=C12

Reactions

Imipramine

2-hydroxyimipramine
- 2-hydroxyimipramine
  
  2-hydroxy-imipramine glucuronide

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0a4i-9104200000-9ed61b9880f06db75172
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00di-2010900000-25877b1cfa563a701400
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00di-0010900000-ad0f8374f5569e88d00a
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-05i9-4033900000-55510dfcfe270b8d5d73
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-006t-7944400000-f3db20d6360e6badb2ee
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-052r-9237600000-6835dc793ef4d9808dc4
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0ac0-2296300000-1ac5582d90f96ba59a02

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	238.3916927	predicted	DarkChem Lite v0.1.0
[M-H]-	203.64676	predicted	DeepCCS 1.0 (2019)
[M+H]+	236.7018927	predicted	DarkChem Lite v0.1.0
[M+H]+	205.51292	predicted	DeepCCS 1.0 (2019)
[M+Na]+	235.6742927	predicted	DarkChem Lite v0.1.0
[M+Na]+	211.45393	predicted	DeepCCS 1.0 (2019)

External Links

Human Metabolome Database: HMDB0060717
ChemSpider: 9049659
ChEBI: 192124
ZINC: ZINC000077300530

Predicted Properties

Property	Value	Source
Water Solubility	1.52 mg/mL	ALOGPS
logP	2.25	ALOGPS
logP	-0.7	Chemaxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	2.99	Chemaxon
pKa (Strongest Basic)	9.2	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	9	Chemaxon
Hydrogen Donor Count	4	Chemaxon
Polar Surface Area	122.93 Å²	Chemaxon
Rotatable Bond Count	7	Chemaxon
Refractivity	124.6 m³·mol^-1	Chemaxon
Polarizability	50.85 Å³	Chemaxon
Number of Rings	4	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Metabolite 2-hydroxy-imipramine glucuronide

Structure for 2-hydroxy-imipramine glucuronide

Collision Cross Sections (CCS)