Dataset

Heliotrine

This MassBank record with Accession MSBNK-NaToxAq-NA002909 contains the MS2 mass spectrum of Heliotrine with the InChIkey LMFKRLGHEKVMNT-UJDVCPFMSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C16H27NO5/c1-10(2)16(20,11(3)21-4)15(19)22-9-12-5-7-17-8-6-13(18)14(12)17/h5,10-11,13-14,18,20H,6-9H2,1-4H3/t11-,13+,14-,16+/m1/s1
SMILES C[C@H]([C@@](C(C)C)(C(=O)OCC1=CCN2[C@H]1[C@H](CC2)O)O)OC
InChI Key LMFKRLGHEKVMNT-UJDVCPFMSA-N
Molecular Formula C16H27NO5
Exact Mass 313.189 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-NaToxAq-NA002909
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T19:15:53.524830
MetadataModified 2025-02-09T17:10:13.357159
MetadataPublished 2020-02-21
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
C10324 KEGG Ligand
J4.476H Nikkaji
HY-126128 MedChemExpress
5643 ChEBI
ZYB88Y4FUZ FDA SRS
DTXSID3075381 EPA CompTox Dashboard
906426 PubChem
CHEMBL2165593 ChEMBL
303-33-3 ACToR
60077921 NMRShiftDB
539361 eMolecules
ZINC000000488161 ZINC
MCULE-1156496490 Mcule
The data in this table is sourced from UniChem at EBI.