Dataset

Lithocholic acid

This MassBank record with Accession MSBNK-Washington_State_Univ-BML01111 contains the MS2 mass spectrum of Lithocholic acid with the InChIkey SMEROWZSTRWXGI-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)
SMILES CC(CCC(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C
InChI Key SMEROWZSTRWXGI-UHFFFAOYSA-N
Molecular Formula C24H40O3
Exact Mass 376.298 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-BML01111
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T22:22:50.809677
MetadataModified 2024-01-11T22:22:51.013267
MetadataPublished 2016-01-19
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
MCULE-1781204332 Mcule
500165 PubChem
10009061 NMRShiftDB
PD055983 ProbesDrugs
SCHEMBL75701 SureChEMBL
The data in this table is sourced from UniChem at EBI.