Dataset

Aconitine

This MassBank record with Accession MSBNK-RIKEN-PR300741 contains the MS2 mass spectrum of Aconitine with the InChIkey XFSBVAOIAHNAPC-XTHSEXKGSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C34H47NO11/c1-7-35-15-31(16-41-3)20(37)13-21(42-4)33-19-14-32(40)28(45-30(39)18-11-9-8-10-12-18)22(19)34(46-17(2)36,27(38)29(32)44-6)23(26(33)35)24(43-5)25(31)33/h8-12,19-29,37-38,40H,7,13-16H2,1-6H3/t19-,20-,21+,22-,23+,24+,25-,26?,27+,28-,29+,31+,32-,33+,34-/m1/s1
SMILES CCN1C[C@@]2(COC)[C@H]3[C@@H](OC)[C@H]4C1[C@@]3([C@@H]1C[C@@]3(O)[C@H](OC(=O)C5=CC=CC=C5)[C@@H]1[C@]4(OC(C)=O)[C@@H](O)[C@@H]3OC)[C@H](C[C@H]2O)OC
InChI Key XFSBVAOIAHNAPC-XTHSEXKGSA-N
Molecular Formula C34H47NO11
Exact Mass 645.746 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-PR300741
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T20:41:39.502134
MetadataModified 2024-01-11T20:41:39.659208
MetadataPublished 2019-03-28
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
2430 ChEBI
C06091 KEGG Ligand
2617 Guide to Pharmacology
DTXSID4046319 EPA CompTox Dashboard
245005 PubChem
302-27-2 ACToR
163428224 PubChem: Thomson Pharma
PD047426 ProbesDrugs
CHEMBL1979562 ChEMBL
26424222 eMolecules
SCHEMBL73323 SureChEMBL
The data in this table is sourced from UniChem at EBI.