Dataset

Reserpine

This MassBank record with Accession MSBNK-Fiocruz-FIO00576 contains the MS2 mass spectrum of Reserpine with the InChIkey QEVHRUUCFGRFIF-MDEJGZGSSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1
SMILES CO[C@H]1[C@@H](C[C@@H]2CN3CCC4=C([C@H]3C[C@@H]2[C@@H]1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC
InChI Key QEVHRUUCFGRFIF-MDEJGZGSSA-N
Molecular Formula C33H40N2O9
Exact Mass 608.273 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-FIO00576
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T16:42:58.621735
MetadataModified 2024-01-11T16:42:58.806582
MetadataPublished 2016-01-19
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
30154510 eMolecules
531303 eMolecules
C06539 KEGG Ligand
CHEMBL772 ChEMBL
28487 ChEBI
DB00206 DrugBank
ZINC000003938746 ZINC
50017712 BindingDB
229880 Brenda
229881 Brenda
RESERPINE DailyMed
RESERPINE rxnorm
2370 DrugCentral
SERPASIL clinicaltrials
HY-N0480 MedChemExpress
MCULE-9946449258 Mcule
DTXSID7021237 EPA CompTox Dashboard
RESERPINE clinicaltrials
HMDB0014351 Human Metabolome Database
CB4206679 ChemicalBook
reserpine DailyMed
MTBLC28487 Metabolights
9562 Brenda
4823 Guide to Pharmacology
SCHEMBL2589 SureChEMBL
MCULE-9131256292 Mcule
J1.359E Nikkaji
RSERPN CCDC
5770 PubChem
60032776 NMRShiftDB
YHR PDBe
PD001766 ProbesDrugs
8B1QWR724A FDA SRS
16543090 PubChem: Thomson Pharma
1407-38-1 ACToR
PA451236 PharmGKB
Reserpine Selleck
14887357 PubChem: Thomson Pharma
LSM-4162 LINCS
The data in this table is sourced from UniChem at EBI.