Dataset

Withanone

This MassBank record with Accession MSBNK-RIKEN-PR303763 contains the MS2 mass spectrum of Withanone with the InChIkey FAZIYUIDUNHZRG-PCTWTJKKSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C28H38O6/c1-14-13-19(33-24(30)15(14)2)16(3)27(31)12-9-17-21-18(8-11-25(17,27)4)26(5)20(29)7-6-10-28(26,32)23-22(21)34-23/h6-7,16-19,21-23,31-32H,8-13H2,1-5H3/t16-,17+,18+,19-,21+,22+,23+,25+,26+,27+,28+/m1/s1
SMILES C[C@H]([C@H]1CC(C)=C(C)C(=O)O1)[C@@]1(O)CC[C@H]2[C@@H]3[C@@H]4O[C@@H]4[C@@]4(O)CC=CC(=O)[C@]4(C)[C@H]3CC[C@]12C
InChI Key FAZIYUIDUNHZRG-PCTWTJKKSA-N
Molecular Formula C28H38O6
Exact Mass 470.606 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-PR303763
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T20:18:26.325094
MetadataModified 2025-02-09T18:31:11.007487
MetadataPublished 2019-03-28
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
ZINC000042876996 ZINC
SCHEMBL2234025 SureChEMBL
PD150471 ProbesDrugs
60059399 NMRShiftDB
21679027 PubChem
36095545 eMolecules
CB62286541 ChemicalBook
GY036XA633 FDA SRS
HEQYAE CCDC
J17.350I Nikkaji
CHEMBL516703 ChEMBL
The data in this table is sourced from UniChem at EBI.