Dataset

Corosolic acid; LC-ESI-QTOF; MS2

This MassBank record with Accession MSBNK-RIKEN-PR303792 contains the MS2 mass spectrum of Corosolic acid with the InChIkey HFGSQOYIOKBQOW-ZSDYHTTISA-N.

Chemical Information

molecular Image
InChI InChI=1S/C30H48O4/c1-17-10-13-30(25(33)34)15-14-28(6)19(23(30)18(17)2)8-9-22-27(5)16-20(31)24(32)26(3,4)21(27)11-12-29(22,28)7/h8,17-18,20-24,31-32H,9-16H2,1-7H3,(H,33,34)/t17-,18+,20-,21+,22-,23+,24+,27+,28-,29-,30+/m1/s1
SMILES C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C(O)=O
InChI Key HFGSQOYIOKBQOW-ZSDYHTTISA-N
Molecular Formula C30H48O4
Exact Mass 472.710 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-RIKEN-PR303792
Version
Author
Maintainer
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MetadataPublished 2019-03-28
Related Molecule
  • (1S,2R,4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-10,11-dihydroxy-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
    AMX2I57A98 FDA SRS
    67895 ChEBI
    J14.066J Nikkaji
    HMDB0304746 Human Metabolome Database
    50222205 BindingDB
    HY-N0280 MedChemExpress
    127318 Brenda
    CHEMBL391533 ChEMBL
    12015839 PubChem: Drugs of the Future
    ZINC000008829484 ZINC
    CB9466988 ChemicalBook
    62419 Brenda
    17301 Brenda
    33865 Brenda
    MTBLC67895 Metabolights
    SCHEMBL335528 SureChEMBL
    6918774 PubChem
    60018719 NMRShiftDB
    16394488 PubChem: Thomson Pharma
    PD052380 ProbesDrugs
    The data in this table is sourced from UniChem at EBI.