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Glycolithocholic acid

Glycolithocholic acid structure

CAS No:
474-74-8
Formula:
C26H43NO4
Chemical Name:
Glycolithocholic acid
Synonyms:
Glycine,N-[(3α,5β)-3-hydroxy-24-oxocholan-24-yl]-;Glycolithocholic acid;Glycine,N-(3α-hydroxy-5β-cholan-24-oyl)-;5β-Cholan-24-amide,N-(carboxymethyl)-3α-hydroxy-;Cholane,glycine deriv.;N-[(3α,5β)-3-Hydroxy-24-oxocholan-24-yl]glycine;3α-Hydroxy-5β-cholanoylglycine;Lithocholic acid glycine conjugate;Lithocholylglycine;3α-Hydroxy-5β-cholanic acid glycine ester;3α-Hydroxy-N-(carboxymethyl)-5β-cholan-24-amide;N-(3α-Hydroxy-5β-cholanoyl)glycine
Categories:
Pharmaceutical Intermediates > Bulk Drug Intermediates

Description

ChEBI: The glycine conjugate of lithocholic acid.

Solid

Glycolithocholic acid is the glycine conjugate of lithocholic acid. It is a bile acid glycine conjugate and a N-acylglycine. It derives from a lithocholic acid. It is a conjugate acid of a glycolithocholate.

Glycolithocholic acid Basic Attributes

Molecular Weight：

433.62400

Exact Mass：

433.62

UNII：

Q53GV75CJG

Characteristics

PSA：

86.63000

XLogP3：

5.01420

Appearance：

Solid

Density：

1.112g/cm3

Melting Point：

212-214 °C

Boiling Point：

619.7ºC at 760mmHg

Flash Point：

328.6ºC

Collision Cross Section：

200.9 Å² [M+H]+ [CCS Type: DT, Method: single field calibrated with Agilent tune mix (Agilent)]|205.49 Å² [M+Na-2H]- [CCS Type: DT, Method: single field calibrated with Agilent tune mix (Agilent)]|218.9 Å² [M-H]- [CCS Type: DT, Method: stepped-field]|199.5 Å² [M-H]- [CCS Type: DT, Method: single field calibrated]|209.2 Å² [M+H-H2O]+ [CCS Type: DT, Method: single field calibrated]|216.9 Å² [M+K-H+HCOO]- [CCS Type: DT, Method: single field calibrated]|211.8 Å² [M+Na-H+Cl]- [CCS Type: DT, Method: single field calibrated]|214.5 Å² [M+Na-H+HCOO]- [CCS Type: DT, Method: single field calibrated]|211.6 Å² [M+Na]+ [CCS Type: DT, Method: single field calibrated]

Drug Information

MeSH Entry Terms：

3a-Hydroxy-5b-cholanic acid glycine ester

Glycolithocholic acid Use and Manufacturing

Uses

A metabolite in human hepatic bile.

Use Classification：

Lipids -> Sterol Lipids [ST] -> Steroid conjugates [ST05] -> Glycine conjugates [ST0503]

Computed Properties

Molecular Weight:433.6
XLogP3:5.6
Hydrogen Bond Donor Count:3
Hydrogen Bond Acceptor Count:4
Rotatable Bond Count:6
Exact Mass:433.31920885
Monoisotopic Mass:433.31920885
Topological Polar Surface Area:86.6
Heavy Atom Count:31
Complexity:695
Defined Atom Stereocenter Count:9
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes