Dataset

Lithocholic acid

This MassBank record with Accession MSBNK-Antwerp_Univ-METOX_N105727_9CB7 contains the MS2 mass spectrum of Lithocholic acid with the InChIkey SMEROWZSTRWXGI-YPLGJCPNSA-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)/t15-,16?,17-,18+,19-,20+,21+,23+,24-/m1/s1
SMILES [H][C@@]12CC[C@H]([C@H](C)CCC(O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2C[C@H](O)CC[C@]12C
InChI Key SMEROWZSTRWXGI-YPLGJCPNSA-N
Molecular Formula C24H40O3
Exact Mass 376.298 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Antwerp_Univ-METOX_N105727_9CB7
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T09:29:24.428323
MetadataModified 2024-01-11T09:29:24.607720
MetadataPublished 2022-04-09
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
8294147 eMolecules
11740284 PubChem
16846705 PubChem: Thomson Pharma
180957 ChEBI
CHEMBL4794162 ChEMBL
J1.264.315B Nikkaji
SCHEMBL28450 SureChEMBL
The data in this table is sourced from UniChem at EBI.