Metabolite 2-hydroxy-desipramine glucuronide

Name

2-hydroxy-desipramine glucuronide

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 458.5042
Monoisotopic: 458.205301324

Chemical Formula

C₂₄H₃₀N₂O₇

InChI Key

XJHAOJJEVSPMBA-QMDPOKHVSA-N

InChI

InChI=1S/C24H30N2O7/c1-25-11-4-12-26-17-6-3-2-5-14(17)7-8-15-13-16(9-10-18(15)26)32-24-21(29)19(27)20(28)22(33-24)23(30)31/h2-3,5-6,9-10,13,19-22,24-25,27-29H,4,7-8,11-12H2,1H3,(H,30,31)/t19-,20-,21+,22-,24+/m0/s1

IUPAC Name

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

SMILES

CNCCCN1C2=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

Desipramine

2-hydroxydesipramine
- 2-hydroxydesipramine
  
  2-hydroxy-desipramine glucuronide

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0006-9105200000-d2db567f92dbadc1b20b
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-05di-3000900000-73f95c7fadbbf4956534
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4r-0035900000-09d822bfc3392fe5426a
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004i-4032900000-6413a018b4bf29ad34f2
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-8879600000-f6807151d2776bafaead
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00r6-6269500000-fd6fddd452be01bb8fd6
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-2096100000-0b9e756463e303c97483
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4r-0035900000-09d822bfc3392fe5426a
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-05di-3000900000-73f95c7fadbbf4956534
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004i-4032900000-6413a018b4bf29ad34f2
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-8879600000-f6807151d2776bafaead
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00r6-6269500000-fd6fddd452be01bb8fd6
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-2096100000-0b9e756463e303c97483

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	230.652299	predicted	DarkChem Lite v0.1.0
[M-H]-	230.652299	predicted	DarkChem Lite v0.1.0
[M-H]-	198.3046	predicted	DeepCCS 1.0 (2019)
[M-H]-	198.3046	predicted	DeepCCS 1.0 (2019)
[M+H]+	231.381199	predicted	DarkChem Lite v0.1.0
[M+H]+	231.381199	predicted	DarkChem Lite v0.1.0
[M+H]+	200.48024	predicted	DeepCCS 1.0 (2019)
[M+H]+	200.48024	predicted	DeepCCS 1.0 (2019)
[M+Na]+	231.168699	predicted	DarkChem Lite v0.1.0
[M+Na]+	231.168699	predicted	DarkChem Lite v0.1.0
[M+Na]+	206.23505	predicted	DeepCCS 1.0 (2019)
[M+Na]+	206.23505	predicted	DeepCCS 1.0 (2019)

External Links

Human Metabolome Database: HMDB0060716
ChemSpider: 30778581
ZINC: ZINC000077293633

Predicted Properties

Property	Value	Source
Water Solubility	1.76 mg/mL	ALOGPS
logP	0.58	ALOGPS
logP	-0.83	Chemaxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	3	Chemaxon
pKa (Strongest Basic)	10.02	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	9	Chemaxon
Hydrogen Donor Count	5	Chemaxon
Polar Surface Area	131.72 Å²	Chemaxon
Rotatable Bond Count	7	Chemaxon
Refractivity	119.3 m³·mol^-1	Chemaxon
Polarizability	48.99 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-desipramine glucuronide

Structure for 2-hydroxy-desipramine glucuronide

Collision Cross Sections (CCS)