Dataset

Ajmalicine

This MassBank record with Accession MSBNK-Fiocruz-FIO00003 contains the MS2 mass spectrum of Ajmalicine with the InChIkey GRTOGORTSDXSFK-XJTZBENFSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/t12-,15-,16+,19-/m0/s1
SMILES CC1C2CN3CCC4=C(C3CC2C(=CO1)C(=O)OC)NC5=CC=CC=C45
InChI Key GRTOGORTSDXSFK-XJTZBENFSA-N
Molecular Formula C21H24N2O3
Exact Mass 352.179 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Fiocruz-FIO00003
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T16:35:07.260189
MetadataModified 2024-01-11T16:35:07.448159
MetadataPublished 2016-01-19
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
672997 eMolecules
29549794 eMolecules
441975 PubChem
60026220 NMRShiftDB
PD050912 ProbesDrugs
4QJL8OX71Z FDA SRS
LSM-15373 LINCS
4373-34-6 ACToR
SCHEMBL309914 SureChEMBL
16925192 PubChem: Thomson Pharma
15373842 PubChem: Thomson Pharma
CB7129678 ChemicalBook
MTBLC2524 Metabolights
ZINC000053147422 ZINC
AJMALICINE rxnorm
DB15949 DrugBank
HY-N1919 MedChemExpress
8746 Guide to Pharmacology
2524 ChEBI
50030612 BindingDB
J13.108C Nikkaji
AJN PDBe
254205 Brenda
TOYVEK CCDC
MCULE-2755269650 Mcule
CHEMBL123325 ChEMBL
C09024 KEGG Ligand
The data in this table is sourced from UniChem at EBI.