Dataset

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

This MassBank record with Accession MSBNK-AAFC-AC000075 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-AC000075
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
    CHEMBL1706207 ChEMBL
    AVERUF CCDC
    88955 BindingDB
    71537 ChEBI
    60076726 NMRShiftDB
    638296 PubChem
    71537 Rhea
    DTXSID10891789 EPA CompTox Dashboard
    88386 Brenda
    196330 Brenda
    MTBLC71537 Metabolights
    The data in this table is sourced from UniChem at EBI.