Metabolite 8-hydroxyclomipramine glucuronide

Name

8-hydroxyclomipramine glucuronide

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 522.975
Monoisotopic: 522.176893685

Chemical Formula

C₂₅H₃₁ClN₂O₈

InChI Key

UQBOPEJATBRQRS-MDYSUIJBSA-N

InChI

InChI=1S/C25H31ClN2O8/c1-27(2)10-3-11-28-16-8-9-18(29)22(15(16)7-5-13-4-6-14(26)12-17(13)28)35-25-21(32)19(30)20(31)23(36-25)24(33)34/h4,6,8-9,12,19-21,23,25,29-32H,3,5,7,10-11H2,1-2H3,(H,33,34)/t19-,20-,21+,23-,25+/m0/s1

IUPAC Name

(2S,3S,4S,5R,6S)-6-({14-chloro-2-[3-(dimethylamino)propyl]-6-hydroxy-2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-7-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

SMILES

CN(C)CCCN1C2=C(CCC3=C1C=CC(O)=C3O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C=CC(Cl)=C2

Reactions

Clomipramine

8-hydroxyclomipramine
- 8-hydroxyclomipramine
  
  8-hydroxyclomipramine glucuronide
- 8-hydroxyclomipramine
  
  8-hydroxydesmethyl clomipramine
  - 8-hydroxydesmethyl clomipramine
    
    8-hyroxydesmethyl clomipramine glucuronide

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0002-0009020000-832d2069574a741f39fa
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00di-0000090000-bd4752f2477f477eb2a9
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00gi-4402940000-d7fdccfbea4092f9db9d
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0f6t-2029010000-6e87c6400a06d1625c0f
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0zi0-2958310000-3ab9a5956435078d686a
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-9171420000-c3f305d01cbd07b1e57f

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	206.19023	predicted	DeepCCS 1.0 (2019)
[M+H]+	208.01512	predicted	DeepCCS 1.0 (2019)
[M+Na]+	213.62094	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	1.65 mg/mL	ALOGPS
logP	2.39	ALOGPS
logP	-0.4	Chemaxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	2.89	Chemaxon
pKa (Strongest Basic)	9.19	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	10	Chemaxon
Hydrogen Donor Count	5	Chemaxon
Polar Surface Area	143.16 Å²	Chemaxon
Rotatable Bond Count	7	Chemaxon
Refractivity	131.38 m³·mol^-1	Chemaxon
Polarizability	52.68 Å³	Chemaxon
Number of Rings	4	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	No	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Metabolite 8-hydroxyclomipramine glucuronide

Structure for 8-hydroxyclomipramine glucuronide

Collision Cross Sections (CCS)