Metabolite 2-hydroxydesmethyl clomipramine glucuronide

Name

2-hydroxydesmethyl clomipramine glucuronide

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 508.949
Monoisotopic: 508.161243621

Chemical Formula

C₂₄H₂₉ClN₂O₈

InChI Key

FFAZHDSFJXPRMI-QMDPOKHVSA-N

InChI

InChI=1S/C24H29ClN2O8/c1-26-8-3-9-27-15-4-2-5-18(13(15)7-6-12-10-17(28)14(25)11-16(12)27)34-24-21(31)19(29)20(30)22(35-24)23(32)33/h2,4-5,10-11,19-22,24,26,28-31H,3,6-9H2,1H3,(H,32,33)/t19-,20-,21+,22-,24+/m0/s1

IUPAC Name

(2S,3S,4S,5R,6S)-6-({14-chloro-13-hydroxy-2-[3-(methylamino)propyl]-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

CNCCCN1C2=C(CCC3=C1C=C(Cl)C(O)=C3)C(O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)=CC=C2

Reactions

Clomipramine

2-hydroxyclomipramine
- 2-hydroxyclomipramine
  
  2-hydroxydesmethyl clomipramine
  - 2-hydroxydesmethyl clomipramine
    
    2-hydroxydesmethyl clomipramine glucuronide
- 2-hydroxyclomipramine
  
  2-hydroxyclomipramine glucuronide

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0006-9201300000-f342084acfaa7f4f624f
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-05cr-4019540000-1173115a4f018d4c843a
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-1033590000-45dd6fa929025a9075e1
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004i-3003910000-635a9132efa759bb1b62
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-8614940000-5a5a02ec11aec381b45c
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0abc-2609620000-9d3a47fcf95a6a459823
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00dr-2193300000-6e92d6de394b5745c9a2

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	197.46739	predicted	DeepCCS 1.0 (2019)
[M+H]+	199.29228	predicted	DeepCCS 1.0 (2019)
[M+Na]+	204.89812	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 59695377
ZINC: ZINC000098043951

Predicted Properties

Property	Value	Source
Water Solubility	1.34 mg/mL	ALOGPS
logP	1.24	ALOGPS
logP	-0.53	Chemaxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	3.05	Chemaxon
pKa (Strongest Basic)	10.05	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	10	Chemaxon
Hydrogen Donor Count	6	Chemaxon
Polar Surface Area	151.95 Å²	Chemaxon
Rotatable Bond Count	7	Chemaxon
Refractivity	126.09 m³·mol^-1	Chemaxon
Polarizability	50.84 Å³	Chemaxon
Number of Rings	4	Chemaxon
Bioavailability	0	Chemaxon
Rule of Five	No	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Metabolite 2-hydroxydesmethyl clomipramine glucuronide

Structure for 2-hydroxydesmethyl clomipramine glucuronide

Collision Cross Sections (CCS)