Dataset

Deoxycholic acid methyl ester; LC-ESI-QTOF; MS; POSITIVE

This MassBank record with Accession MSBNK-Washington_State_Univ-BML81080 contains the MS mass spectrum of Deoxycholic acid methyl ester with the InChIkey ZHUOOEGSSFNTNP-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C25H42O4/c1-15(5-10-23(28)29-4)19-8-9-20-18-7-6-16-13-17(26)11-12-24(16,2)21(18)14-22(27)25(19,20)3/h15-22,26-27H,5-14H2,1-4H3
SMILES CC(CCC(=O)OC)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C
InChI Key ZHUOOEGSSFNTNP-UHFFFAOYSA-N
Molecular Formula C25H42O4
Exact Mass 406.308 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-BML81080
Version
Author
Maintainer
Language
MetadataPublished 2016-01-19
Related Molecule
  • methyl 4-(3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    95608 pubchem
    PD029930 probes_and_drugs
    Molport-001-780-173 molport
    The data in this table is sourced from UniChem at EBI.