Dataset

Dehydrocholic acid; LC-ESI-QTOF; MS; NEGATIVE

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 Information

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
MetadataPublished 2016-01-19
Related Molecule
  • 4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEMBL4093171 chembl
    11911897 surechembl
    2975 pubchem
    PD055278 probes_and_drugs
    10633 brenda
    257034 brenda
    Molport-001-790-616 molport
    50238656 bindingdb
    The data in this table is sourced from UniChem at EBI.