Dataset

Alpha-Peltatin

This MassBank record with Accession MSBNK-Washington_State_Univ-BML82428 contains the MS mass spectrum of Alpha-Peltatin with the InChIkey JGGWNGRBXJWAOC-HKJPBSJPSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C21H20O8/c1-25-13-4-9(5-14(26-2)19(13)23)16-11-6-15-20(29-8-28-15)18(22)12(11)3-10-7-27-21(24)17(10)16/h4-6,10,16-17,22-23H,3,7-8H2,1-2H3/t10-,16+,17-/m0/s1
SMILES COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H]3[C@@H](CC4=C(C5=C(C=C24)OCO5)O)COC3=O
InChI Key JGGWNGRBXJWAOC-HKJPBSJPSA-N
Molecular Formula C21H20O8
Exact Mass 400.116 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-BML82428
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T22:26:45.712217
MetadataModified 2024-01-11T22:26:45.862236
MetadataPublished 2016-01-19
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
SCHEMBL15220296 SureChEMBL
J13.797I Nikkaji
EHO76Y1JAO FDA SRS
92129 PubChem
10324 ChEBI
568-53-6 ACToR
PD011321 ProbesDrugs
60061236 NMRShiftDB
MTBLC10324 Metabolights
ZINC000003776888 ZINC
DTXSID30205349 EPA CompTox Dashboard
CHEMBL95972 ChEMBL
C10729 KEGG Ligand
The data in this table is sourced from UniChem at EBI.