Glycolithocholic acid

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Systematic / IUPAC Name: 2-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-Hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetic acid

ID: Reference14025

Other Names: Lithocholic acid glycine conjugate;
AA-2651

Formula: C26H43NO4

Class: Therapeutics/Prescription Drugs Steroids/Vitamins/Hormones Endogenous Metabolites

Spectral Data

Glycolithocholic acid mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.

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Available MS Data

Used Instruments Orbitrap ID-X with ETD_Cal Gateshead
No. of Spectral Trees 2
No. of Spectra 704
Tandem Spectra MS1, MS2, MS3
Ionization Methods NSI
Analyzers FT
Last Modification 8/7/2026 8:56:05 AM
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Identificators

InChI InChI=1S/C26H43NO4/c1-16(4-9-23(29)27-15-24(30)31)20-7-8-21-19-6-5-17-14-18(28)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-22,28H,4-15H2,1-3H3,(H,27,29)(H,30,31)/t16-,17-,18-,19+,20-,21+,22+,25+,26-/m1/s1
InChI Key XBSQTYHEGZTYJE-OETIFKLTSA-N
Canonical SMILES C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
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Other Names Lithocholic acid glycine conjugate;
AA-2651

In Other Databases

PubChem 115245
KEGG C15557
ChemSpider 103116
ChEBI CHEBI:37998
ChEMBL CHEMBL258818
HMDb HMDB0000698; HMDB0000698