Dataset

Beta-Peltatin

This MassBank record with Accession MSBNK-Washington_State_Univ-BML82437 contains the MS mass spectrum of Beta-Peltatin with the InChIkey HLBPOYVRLSXWJJ-PDSMFRHLSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C22H22O8/c1-25-14-5-10(6-15(26-2)20(14)27-3)17-12-7-16-21(30-9-29-16)19(23)13(12)4-11-8-28-22(24)18(11)17/h5-7,11,17-18,23H,4,8-9H2,1-3H3/t11-,17+,18-/m0/s1
SMILES COC1=CC(=CC(=C1OC)OC)[C@H]2[C@@H]3[C@@H](CC4=C(C5=C(C=C24)OCO5)O)COC3=O
InChI Key HLBPOYVRLSXWJJ-PDSMFRHLSA-N
Molecular Formula C22H22O8
Exact Mass 414.131 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-BML82437
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T22:25:13.221883
MetadataModified 2024-01-11T22:25:13.378397
MetadataPublished 2016-01-19
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
CHEMBL97543 ChEMBL
ZINC000003871713 ZINC
DTXSID10199732 EPA CompTox Dashboard
MTBLC74867 Metabolights
3U9W61G72Y FDA SRS
J6.583H Nikkaji
SCHEMBL516627 SureChEMBL
518-29-6 ACToR
PD011677 ProbesDrugs
74867 ChEBI
60061238 NMRShiftDB
LSM-19963 LINCS
92122 PubChem
The data in this table is sourced from UniChem at EBI.