Dataset

Dehydrocholic acid

This MassBank record with Accession MSBNK-Washington_State_Univ-BML81056 contains the MS mass spectrum of Dehydrocholic acid with the InChIkey OHXPGWPVLFPUSM-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C24H34O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-14,16-18,22H,4-12H2,1-3H3,(H,28,29)
SMILES CC(CCC(=O)O)C1CCC2C1(C(=O)CC3C2C(=O)CC4C3(CCC(=O)C4)C)C
InChI Key OHXPGWPVLFPUSM-UHFFFAOYSA-N
Molecular Formula C24H34O5
Exact Mass 402.241 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-BML81056
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T22:26:56.460061
MetadataModified 2024-01-11T22:26:56.610821
MetadataPublished 2016-01-19
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
MCULE-5802470514 Mcule
10633 Brenda
CHEMBL4093171 ChEMBL
SCHEMBL11911897 SureChEMBL
81-23-2 ACToR
PD055278 ProbesDrugs
257034 Brenda
50238656 BindingDB
987997 eMolecules
2975 PubChem
The data in this table is sourced from UniChem at EBI.