Dataset

Celestolide

This MassBank record with Accession MSBNK-Athens_Univ-AU244701 contains the MS2 mass spectrum of Celestolide with the InChIkey IKTHMQYJOWTSJO-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C17H24O/c1-11(18)14-9-12(16(2,3)4)10-15-13(14)7-8-17(15,5)6/h9-10H,7-8H2,1-6H3
SMILES CC(=O)C1=C2CCC(C)(C)C2=CC(=C1)C(C)(C)C
InChI Key IKTHMQYJOWTSJO-UHFFFAOYSA-N
Molecular Formula C17H24O
Exact Mass 244.183 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Athens_Univ-AU244701
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T10:07:26.582736
MetadataModified 2025-02-08T19:04:14.225120
MetadataPublished 2019-04-05
Related Molecule
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
CHEMBL3188960 ChEMBL
TANSIK CCDC
172483 ChEBI
J13.559C Nikkaji
DTXSID9044536 EPA CompTox Dashboard
MCULE-7921984241 Mcule
CB5406038 ChemicalBook
61585 PubChem
ZINC000003881431 ZINC
HMDB0031867 Human Metabolome Database
E1HM68Q21P FDA SRS
16387700 PubChem: Thomson Pharma
SCHEMBL112943 SureChEMBL
13171-00-1 ACToR
929931 eMolecules
The data in this table is sourced from UniChem at EBI.