Dataset

Cholic acid

This MassBank record with Accession MSBNK-Washington_State_Univ-BML00989 contains the MS2 mass spectrum of Cholic acid with the InChIkey BHQCQFFYRZLCQQ-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C24H40O5/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/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)
SMILES CC(CCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C
InChI Key BHQCQFFYRZLCQQ-UHFFFAOYSA-N
Molecular Formula C24H40O5
Exact Mass 408.288 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-BML00989
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T22:28:45.725462
MetadataModified 2024-01-11T22:28:45.875604
MetadataPublished 2016-01-19
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
303 PubChem
PD056365 ProbesDrugs
81-25-4 ACToR
SCHEMBL171402 SureChEMBL
DIPFAJ CCDC
10007817 NMRShiftDB
MCULE-9639307076 Mcule
HMDB0249206 Human Metabolome Database
777761 eMolecules
The data in this table is sourced from UniChem at EBI.