Metabolite Haloperidol glucuronide

Name

Haloperidol glucuronide

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 551.988
Monoisotopic: 551.172222885

Chemical Formula

C₂₇H₃₁ClFNO₈

InChI Key

ZFNLYKVTHNLKNZ-BFZHNPFYSA-N

InChI

InChI=1S/C27H31ClFNO8/c28-18-7-5-17(6-8-18)27(38-26-23(34)21(32)22(33)24(37-26)25(35)36)11-14-30(15-12-27)13-1-2-20(31)16-3-9-19(29)10-4-16/h3-10,21-24,26,32-34H,1-2,11-15H2,(H,35,36)/t21-,22-,23+,24-,26?/m0/s1

IUPAC Name

(2S,3S,4S,5R)-6-{[4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

SMILES

O[C@@H]1[C@@H](O)C(OC2(CCN(CCCC(=O)C3=CC=C(F)C=C3)CC2)C2=CC=C(Cl)C=C2)O[C@@H]([C@H]1O)C(O)=O

Reactions

Haloperidol

Haloperidol glucuronide

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-05fr-9601210000-713f223293e64e8fa0b7
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0ue9-0000090000-5a2fb56459639a28555a
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0109010000-9dc36737d6085827c3ff
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0ugv-2900250000-c5804be1ca8afece03c5
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0209000000-094b9b5dabc782c7d91d
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00di-0903010000-69ee9dca8921529d159b
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-9621320000-619d4bb6ffe01597107a

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	238.383537	predicted	DarkChem Lite v0.1.0
[M-H]-	222.20177	predicted	DeepCCS 1.0 (2019)
[M+H]+	238.232137	predicted	DarkChem Lite v0.1.0
[M+H]+	224.59732	predicted	DeepCCS 1.0 (2019)
[M+Na]+	237.831237	predicted	DarkChem Lite v0.1.0
[M+Na]+	230.50984	predicted	DeepCCS 1.0 (2019)

External Links

Human Metabolome Database: HMDB0060904
ChemSpider: 35031813

Predicted Properties

Property	Value	Source
Water Solubility	0.127 mg/mL	ALOGPS
logP	2.55	ALOGPS
logP	-0.52	Chemaxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	3.17	Chemaxon
pKa (Strongest Basic)	8.24	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	9	Chemaxon
Hydrogen Donor Count	4	Chemaxon
Polar Surface Area	136.76 Å²	Chemaxon
Rotatable Bond Count	9	Chemaxon
Refractivity	134.87 m³·mol^-1	Chemaxon
Polarizability	55.82 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 Haloperidol glucuronide

Structure for Haloperidol glucuronide

Collision Cross Sections (CCS)