Dataset

Convallatoxin

This MassBank record with Accession MSBNK-Waters-WA001713 contains the MS mass spectrum of Convallatoxin with the InChIkey HULMNSIAKWANQO-JQKSAQOKSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C29H42O10/c1-15-22(32)23(33)24(34)25(38-15)39-17-3-8-27(14-30)19-4-7-26(2)18(16-11-21(31)37-13-16)6-10-29(26,36)20(19)5-9-28(27,35)12-17/h11,14-15,17-20,22-25,32-36H,3-10,12-13H2,1-2H3/t15-,17-,18+,19-,20+,22-,23+,24+,25-,26+,27-,28-,29-/m0/s1
SMILES C(=O)(C=1)OCC1C(C(C)62)CCC(O)2C(C5)([H])C(CC6)([H])C(C3)(C(O)(C5)CC(OC(C(O)4)(OC(C)C(O)C4O)[H])C3)C=O
InChI Key HULMNSIAKWANQO-JQKSAQOKSA-N
Molecular Formula C29H42O10
Exact Mass 550.278 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-Waters-WA001713
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T22:48:59.295705
MetadataModified 2024-01-11T22:48:59.464108
MetadataPublished 2016-01-19
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
50480587 BindingDB
ZINC000008214530 ZINC
LMST01120013 LipidMaps
HY-N2453 MedChemExpress
J6.240E Nikkaji
CHEMBL399336 ChEMBL
C08858 KEGG Ligand
27663 ChEBI
29479548 eMolecules
30512670 eMolecules
441852 PubChem
60062066 NMRShiftDB
14861562 PubChem: Thomson Pharma
SCHEMBL308440 SureChEMBL
PD132922 ProbesDrugs
MTBLC27663 Metabolights
CB4190741 ChemicalBook
JY264VIR1Y FDA SRS
The data in this table is sourced from UniChem at EBI.