Glycodeoxycholic acid

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Systematic / IUPAC Name: 2-({(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-Dihydroxy-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: Reference1291

Other Names: N-(3α,12α-Dihydroxy-5β-cholan-24-oyl)glycine;
Glycodeoxycholate;
Deoxycholylglycine

Formula: C26H43NO5

Class: Endogenous Metabolites

Spectral Data

Glycodeoxycholic 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 Elite; Orbitrap Fusion with FAIMS
No. of Spectral Trees 2
No. of Spectra 789
Tandem Spectra MS1, MS2, MS3, MS4
Ionization Methods ESI; NSI
Analyzers FT
Last Modification 8/6/2020 11:07:36 AM
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Identificators

InChI InChI=1S/C26H43NO5/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16-,17-,18+,19-,20+,21+,22+,25+,26-/m1/s1
InChI Key WVULKSPCQVQLCU-BUXLTGKBSA-N
Canonical SMILES O=C(O)CNC(=O)CCC(C4CCC3C2C(C1(C)CCC(O)CC1CC2)CC(O)C34C)C
CAS 360656
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Other Names N-(3α,12α-Dihydroxy-5β-cholan-24-oyl)glycine;
Glycodeoxycholate;
Deoxycholylglycine

In Other Databases

KEGG C05464
Wikipedia Glycodeoxycholic acid
ChemIDPlus 016409340
ChEBI CHEBI:27471
ChEMBL CHEMBL258605
PubChem 3035026
ChemSpider 2299354