Metabolite 2-hydroxyclomipramine glucuronide

Name

2-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

FHDAIUXAPWZOKI-LYVDORBWSA-N

InChI

InChI=1S/C25H31ClN2O8/c1-27(2)9-4-10-28-16-5-3-6-19(14(16)8-7-13-11-18(29)15(26)12-17(13)28)35-25-22(32)20(30)21(31)23(36-25)24(33)34/h3,5-6,11-12,20-23,25,29-32H,4,7-10H2,1-2H3,(H,33,34)/t20-,21-,22+,23-,25+/m0/s1

IUPAC Name

(2S,3S,4S,5R,6S)-6-({14-chloro-2-[3-(dimethylamino)propyl]-13-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=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	splash10-0a4l-9200210000-cd56be6b64bbd849cc1a
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0092-2009150000-950e6f89c6eed460186e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00di-2013090000-291535b088b70ce11c77
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0079-4002950000-085efb05b5d67af4d6a4
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00fs-6802930000-3fe791071d4fd51e4eb6
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0ac0-4519610000-67178a1c9514dc2b016e
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-007a-1193510000-12e8e03ae4ccedb66697

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	198.81702	predicted	DeepCCS 1.0 (2019)
[M+H]+	200.64189	predicted	DeepCCS 1.0 (2019)
[M+Na]+	206.24773	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 59695378
ZINC: ZINC000098043962

Predicted Properties

Property	Value	Source
Water Solubility	1.6 mg/mL	ALOGPS
logP	2.39	ALOGPS
logP	-0.4	Chemaxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	3.05	Chemaxon
pKa (Strongest Basic)	9.39	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	52.65 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 2-hydroxyclomipramine glucuronide

Structure for 2-hydroxyclomipramine glucuronide

Collision Cross Sections (CCS)