Glycoursodeoxycholic acid

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Systematic / IUPAC Name: N-[(3α,5β,7β)-3,7-Dihydroxy-24-oxocholan-24-yl]glycine

ID: Reference1293

Other Names: 3α,7β-Dihydroxy-5β-cholanoylglycine;
Glycoursodeoxycholic acid;
Glycoursodeoxycholate;
Ursodeoxycholylglycine

Formula: C26H43NO5

Class: Endogenous Metabolites

Spectral Data

Glycoursodeoxycholic 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
No. of Spectral Trees 1
No. of Spectra 84
Tandem Spectra MS1, MS2, MS3
Ionization Methods ESI
Analyzers FT
Last Modification 12/4/2014 10:27:05 AM
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Identificators

InChI InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21+,24+,25+,26-/m1/s1
InChI Key GHCZAUBVMUEKKP-XROMFQGDSA-N
Canonical SMILES O=C(O)CNC(=O)CCC(C4C3(C(C1C(C2(C(CC1O)CC(O)CC2)C)CC3)CC4)C)C
CAS 64480666
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Other Names 3α,7β-Dihydroxy-5β-cholanoylglycine;
Glycoursodeoxycholic acid;
Glycoursodeoxycholate;
Ursodeoxycholylglycine

In Other Databases

ChemSpider 9973534
PubChem 12310288
HMDb HMDB00708
ChEMBL CHEMBL409348