Dataset

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

This MassBank record with Accession MSBNK-BS-BS003837 contains the MS2 mass spectrum of Madecassic acid with the InChIkey PRAUVHZJPXOEIF-AOLYGAPISA-N.

Chemical Information

molecular Image
InChI InChI=1S/C30H48O6/c1-16-9-10-30(25(35)36)12-11-28(5)18(22(30)17(16)2)7-8-21-26(3)13-20(33)24(34)27(4,15-31)23(26)19(32)14-29(21,28)6/h7,16-17,19-24,31-34H,8-15H2,1-6H3,(H,35,36)/t16-,17+,19-,20-,21-,22+,23-,24+,26-,27+,28-,29-,30+/m1/s1
SMILES C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(C[C@H]([C@@H]5[C@@]4(C[C@H]([C@@H]([C@@]5(C)CO)O)O)C)O)C)[C@@H]2[C@H]1C)C)C(=O)O
InChI Key PRAUVHZJPXOEIF-AOLYGAPISA-N
Molecular Formula C30H48O6
Exact Mass 504.345 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-BS003837
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Maintainer
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MetadataPublished 2017-12-01
Related Molecule
  • (1S,2R,4aS,6aR,6aS,6bR,8R,8aR,9R,10R,11R,12aR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-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
    DB14037 drugbank
    CHEBI:73058 chebi
    CHEMBL481854 chembl
    153239 surechembl
    73412 pubchem
    M7O1N24J82 fdasrs
    PD044736 probes_and_drugs
    Molport-028-744-491 molport
    50244879 bindingdb
    The data in this table is sourced from UniChem at EBI.