Dataset

Glycodeoxycholic acid

This MassBank record with Accession MSBNK-BGC_Munich-RP005401 contains the MS2 mass spectrum of Glycodeoxycholic acid with the InChIkey WVULKSPCQVQLCU-XMPMLJJQSA-N.

Chemical Info

molecular Image
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
SMILES C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CCC4[C@@]3(CC[C@H](C4)O)C)O)C
InChI Key WVULKSPCQVQLCU-XMPMLJJQSA-N
Molecular Formula C26H43NO5
Exact Mass 449.314 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-BGC_Munich-RP005401
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T12:31:39.033178
MetadataModified 2025-02-09T08:46:11.871524
MetadataPublished 2017-10-21
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
SCHEMBL24840 SureChEMBL
18602029 PubChem
J1.250.554J Nikkaji
The data in this table is sourced from UniChem at EBI.