Dataset

Atractylenolide III

This MassBank record with Accession MSBNK-RIKEN-PR303501 contains the MS2 mass spectrum of Atractylenolide III with the InChIkey FBMORZZOJSDNRQ-GLQYFDAESA-N.

Chemical Info

molecular Image
InChI InChI=1S/C15H20O3/c1-9-5-4-6-14(3)8-15(17)12(7-11(9)14)10(2)13(16)18-15/h11,17H,1,4-8H2,2-3H3/t11-,14+,15-/m0/s1
SMILES CC1=C2C[C@H]3C(=C)CCC[C@]3(C)C[C@]2(O)OC1=O
InChI Key FBMORZZOJSDNRQ-GLQYFDAESA-N
Molecular Formula C15H20O3
Exact Mass 248.322 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-RIKEN-PR303501
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T20:41:39.060619
MetadataModified 2024-01-11T20:41:39.236197
MetadataPublished 2019-03-28
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
60022938 NMRShiftDB
15094316 PubChem: Thomson Pharma
73030-71-4 ACToR
PD052467 ProbesDrugs
J11.964D Nikkaji
CB1678604 ChemicalBook
210375 Brenda
MTBLC69958 Metabolights
SCHEMBL19082784 SureChEMBL
155948 PubChem
HY-N0203 MedChemExpress
UVUZOD CCDC
DTXSID50223308 EPA CompTox Dashboard
ZINC000005373275 ZINC
69958 ChEBI
50241945 BindingDB
MCULE-9995877189 Mcule
CHEMBL486961 ChEMBL
The data in this table is sourced from UniChem at EBI.