Dataset

Mangostin; LC-APCI-QTOF; MS; POSITIVE

This MassBank record with Accession MSBNK-Washington_State_Univ-BML81667 contains the MS mass spectrum of Mangostin with the InChIkey GNRIZKKCNOBBMO-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C24H26O6/c1-12(2)6-8-14-16(25)10-19-21(22(14)27)23(28)20-15(9-7-13(3)4)24(29-5)17(26)11-18(20)30-19/h6-7,10-11,25-27H,8-9H2,1-5H3
SMILES CC(=CCC1=C(C=C2C(=C1O)C(=O)C3=C(C(=C(C=C3O2)O)OC)CC=C(C)C)O)C
InChI Key GNRIZKKCNOBBMO-UHFFFAOYSA-N
Molecular Formula C24H26O6
Exact Mass 410.173 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-BML81667
Version
Author
Maintainer
Language
MetadataPublished 2016-01-19
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    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    14904210 PubChem: Thomson Pharma
    U6RIV93RU1 FDA SRS
    PD000768 ProbesDrugs
    60025318 NMRShiftDB
    6147-11-1 ACToR
    SCHEMBL354735 SureChEMBL
    HMDB0035796 Human Metabolome Database
    213713 Brenda
    ZINC000005430812 ZINC
    MTBLC67547 Metabolights
    10096 Brenda
    67547 ChEBI
    5281650 PubChem
    C10080 KEGG Ligand
    CHEMBL323197 ChEMBL
    CB01040698 ChemicalBook
    HY-N0328 MedChemExpress
    MKS PDBe
    50214969 BindingDB
    DTXSID00210420 EPA CompTox Dashboard
    J8.348H Nikkaji
    WAFVAC CCDC
    MCULE-1080742368 Mcule
    220839 Brenda
    730801 eMolecules
    CB0739500 ChemicalBook
    The data in this table is sourced from UniChem at EBI.