Dataset

Averufin; LC-ESI-ITFT; MS2; CE: 35; R=17500; [M+H]+

This MassBank record with Accession MSBNK-AAFC-AC000074 contains the MS2 mass spectrum of Averufin with the InChIkey RYFFZJHGQCKWMV-YUNKPMOVSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C20H16O7/c1-20-4-2-3-12(26-20)16-13(27-20)7-10-15(19(16)25)18(24)14-9(17(10)23)5-8(21)6-11(14)22/h5-7,12,21-22,25H,2-4H2,1H3/t12-,20-/m0/s1
SMILES C[C@]12CCC[C@H](O1)C3=C(O2)C=C4C(=C3O)C(=O)C5=C(C=C(C=C5C4=O)O)O
InChI Key RYFFZJHGQCKWMV-YUNKPMOVSA-N
Molecular Formula C20H16O7
Exact Mass 368.090 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-AC000074
Version
Author
Maintainer
Language
MetadataPublished 2017-07-07
Related Molecule
  • (1S,17S)-3,7,9-trihydroxy-17-methyl-16,21-dioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6(11),7,9,13-hexaene-5,12-dione
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEBI:71537 chebi
    CHEMBL1706207 chembl
    638296 pubchem
    AVERUF CCDC
    196330 brenda
    88386 brenda
    7R1N64C5MZ fdasrs
    193536 bindingdb
    193932 bindingdb
    The data in this table is sourced from UniChem at EBI.