Dataset

Diacetoxyscirpenol

This MassBank record with Accession MSBNK-AAFC-AC000125 contains the MS2 mass spectrum of Diacetoxyscirpenol with the InChIkey AUGQEEXBDZWUJY-ZLJUKNTDSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C19H26O7/c1-10-5-6-18(8-23-11(2)20)13(7-10)26-16-14(22)15(25-12(3)21)17(18,4)19(16)9-24-19/h7,13-16,22H,5-6,8-9H2,1-4H3/t13-,14-,15-,16-,17-,18-,19-/m1/s1
SMILES CC1=C[C@@H]2[C@](CC1)([C@]3([C@@H]([C@H]([C@H]([C@]34CO4)O2)O)OC(=O)C)C)COC(=O)C
InChI Key AUGQEEXBDZWUJY-ZLJUKNTDSA-N
Molecular Formula C19H26O7
Exact Mass 366.168 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-AC000125
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T09:22:51.200157
MetadataModified 2024-01-11T09:22:51.368196
MetadataPublished 2017-07-07
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
91518 PubChem
CHEMBL2005379 ChEMBL
60066076 NMRShiftDB
109547-11-7 ACToR
PD063329 ProbesDrugs
MTBLC4478 Metabolights
ZINC000004098261 ZINC
4478 ChEBI
SCHEMBL16444688 SureChEMBL
CB1332926 ChemicalBook
C09662 KEGG Ligand
The data in this table is sourced from UniChem at EBI.