Dataset

Ursolic acid; LC-APCI-QTOF; MS; NEGATIVE

This MassBank record with Accession MSBNK-Washington_State_Univ-BML82318 contains the MS mass spectrum of Ursolic acid with the InChIkey WCGUUGGRBIKTOS-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C30H48O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)
SMILES CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1C)C)C(=O)O
InChI Key WCGUUGGRBIKTOS-UHFFFAOYSA-N
Molecular Formula C30H48O3
Exact Mass 456.360 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-BML82318
Version
Author
Maintainer
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MetadataPublished 2016-01-19
Related Molecule
  • 10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    MCULE-6367656540 Mcule
    739483 eMolecules
    220774 PubChem
    60024013 NMRShiftDB
    SCHEMBL13395361 SureChEMBL
    77-52-1 ACToR
    LSM-6404 LINCS
    CHEMBL1979720 ChEMBL
    PD055485 ProbesDrugs
    HMDB0038703 Human Metabolome Database
    95136 ChEBI
    The data in this table is sourced from UniChem at EBI.