Dataset

Stearic acid; LC-ESI-QTOF; MS

This MassBank record with Accession MSBNK-BS-BS003930 contains the MS mass spectrum of Stearic acid with the InChIkey QIQXTHQIDYTFRH-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20)
SMILES C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(=O)O[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])([H])[H]
InChI Key QIQXTHQIDYTFRH-UHFFFAOYSA-N
Molecular Formula C18H36O2
Exact Mass 284.272 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-BS-BS003930
Version
Author
Maintainer
Language
MetadataPublished 2017-12-01
Related Molecule
  • octadecanoic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    DB03193 drugbank
    CHEBI:28842 chebi
    LMFA01010018 lipidmaps
    STE rcsb_pdb
    CHEMBL46403 chembl
    659 surechembl
    7583675 surechembl
    139057051 pubchem
    5281 pubchem
    4ELV7Z65AP fdasrs
    3377 gtopdb
    PD007733 probes_and_drugs
    STARAC CCDC
    101697 brenda
    10738 brenda
    1359 brenda
    177583 brenda
    180906 brenda
    183591 brenda
    20881 brenda
    2739 brenda
    3687 brenda
    6047 brenda
    7263 brenda
    833 brenda
    97314 brenda
    98336 brenda
    HMDB0000827 hmdb
    Molport-002-317-291 molport
    4611 drugcentral
    50240485 bindingdb
    The data in this table is sourced from UniChem at EBI.