Dataset

Glycochenodeoxycholate

This MassBank record with Accession MSBNK-BGC_Munich-RP005202 contains the MS2 mass spectrum of Glycochenodeoxycholate with the InChIkey GHCZAUBVMUEKKP-GYPHWSFCSA-N.

Chemical Info

molecular Image
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
SMILES C[C@H](CC/C(=N/CC(=O)O)/O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
InChI Key GHCZAUBVMUEKKP-GYPHWSFCSA-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-RP005202
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T12:28:14.595920
MetadataModified 2025-02-08T21:14:54.655666
MetadataPublished 2017-10-21
Related Molecule
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
CHEMBL1552 ChEMBL
C05466 KEGG Ligand
J22.601G Nikkaji
50375590 BindingDB
4545 Guide to Pharmacology
LMST05030008 LipidMaps
HMDB0000637 Human Metabolome Database
HY-N2334 MedChemExpress
CHO PDBe
12544 PubChem
60020711 NMRShiftDB
PD008534 ProbesDrugs
640-79-9 ACToR
dgchol Recon
DB02123 DrugBank
1939099 eMolecules
SCHEMBL236354 SureChEMBL
451ZNJ667Y FDA SRS
36274 ChEBI
153388 Brenda
29515 Brenda
154372 Brenda
4818 Brenda
ZINC000003914812 ZINC
MTBLC36274 Metabolights
90016 Brenda
The data in this table is sourced from UniChem at EBI.