Dataset

Ursolic acid; LC-ESI-QTOF; MS2; CE:30 eV; [M-H]-

This MassBank record with Accession MSBNK-BS-BS003169 contains the MS2 mass spectrum of Ursolic acid with the InChIkey WCGUUGGRBIKTOS-GPOJBZKASA-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)/t18-,19+,21+,22-,23+,24+,27+,28-,29-,30+/m1/s1
SMILES C([C@]1([H])C(C([C@@]2(C(C([C@@]3(C(=C(C([C@@]4([H])[C@]3(C(C([C@]5([H])[C@@]4(C(C([C@@]([H])(C5(C([H])([H])[H])C([H])([H])[H])O[H])([H])[H])([H])[H])C([H])([H])[H])([H])[H])([H])[H])C([H])([H])[H])([H])[H])[H])[C@]2([H])[C@@]1([H])C([H])([H])[H])C([H])([H])[H])([H])[H])([H])[H])C(=O)O[H])([H])[H])([H])[H])([H])([H])[H]
InChI Key WCGUUGGRBIKTOS-GPOJBZKASA-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-nc-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-BS-BS003169
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Maintainer
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MetadataPublished 2017-12-01
Related Molecule
  • (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-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
    DB15588 DrugBank
    URSOLIC ACID rxnorm
    URSOLIC ACID clinicaltrials
    50148911 BindingDB
    LMPR0106180007 LipidMaps
    J4.206D Nikkaji
    TARDEV CCDC
    HY-N0140 MedChemExpress
    C08988 KEGG Ligand
    CHEMBL169 ChEMBL
    9908 ChEBI
    12015328 PubChem: Drugs of the Future
    127316 Brenda
    2291 Brenda
    MTBLC9908 Metabolights
    6Q5 PDBe
    ZINC000003978827 ZINC
    204176 Brenda
    DTXSID70883221 EPA CompTox Dashboard
    HMDB0002395 Human Metabolome Database
    60018518 NMRShiftDB
    P3M2575F3F FDA SRS
    16040959 PubChem: Thomson Pharma
    209545-05-1 ACToR
    14931345 PubChem: Thomson Pharma
    SCHEMBL70205 SureChEMBL
    PD012044 ProbesDrugs
    LSM-4889 LINCS
    64945 PubChem
    532067 eMolecules
    30154579 eMolecules
    The data in this table is sourced from UniChem at EBI.