Dataset

Altersolanol A; LC-ESI-ITFT; MS2; CE: 50; R=17500; [M+H]+

This MassBank record with Accession MSBNK-AAFC-AC000070 contains the MS2 mass spectrum of Altersolanol A with the InChIkey VSMBLBOUQJNJIL-JJXSEGSLSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C16H16O8/c1-16(23)14(21)10-9(13(20)15(16)22)12(19)8-6(11(10)18)3-5(24-2)4-7(8)17/h3-4,13-15,17,20-23H,1-2H3/t13-,14+,15+,16-/m0/s1
SMILES C[C@]1([C@@H]([C@H](C2=C([C@H]1O)C(=O)C3=CC(=CC(=C3C2=O)O)OC)O)O)O
InChI Key VSMBLBOUQJNJIL-JJXSEGSLSA-N
Molecular Formula C16H16O8
Exact Mass 336.084 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-AAFC-AC000070
Version
Author
Maintainer
Language
MetadataPublished 2017-07-07
Related Molecule
  • (1S,2R,3S,4R)-1,2,3,4,8-pentahydroxy-6-methoxy-3-methyl-2,4-dihydro-1H-anthracene-9,10-dione
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    89644 PubChem
    15495599 PubChem: Thomson Pharma
    70000557 NMRShiftDB
    31239937 eMolecules
    DTXSID10891800 EPA CompTox Dashboard
    SCHEMBL2793105 SureChEMBL
    J16.205A Nikkaji
    2615 ChEBI
    RIJHOH CCDC
    50480485 BindingDB
    CHEMBL512054 ChEMBL
    C10296 KEGG Ligand
    The data in this table is sourced from UniChem at EBI.