Dataset

Chenodeoxycholic acid

This MassBank record with Accession MSBNK-Washington_State_Univ-BML00990 contains the MS2 mass spectrum of Chenodeoxycholic acid with the InChIkey RUDATBOHQWOJDD-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)
SMILES CC(CCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C
InChI Key RUDATBOHQWOJDD-UHFFFAOYSA-N
Molecular Formula C24H40O4
Exact Mass 392.293 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Washington_State_Univ-BML00990
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T22:27:42.550918
MetadataModified 2024-01-11T22:27:42.704794
MetadataPublished 2016-01-19
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
CHNOCH CCDC
10009059 NMRShiftDB
HMDB0246080 Human Metabolome Database
SCHEMBL14845504 SureChEMBL
PD055478 ProbesDrugs
5645 PubChem
15004948 PubChem: Thomson Pharma
MCULE-8636111494 Mcule
777765 eMolecules
The data in this table is sourced from UniChem at EBI.