Dataset

Reserpine

This MassBank record with Accession MSBNK-Fiocruz-FIO00573 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-FIO00573
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T16:36:43.726422
MetadataModified 2024-01-11T16:36:43.911134
MetadataPublished 2016-01-19
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
4823 Guide to Pharmacology
J1.359E Nikkaji
SCHEMBL2589 SureChEMBL
ZINC000003938746 ZINC
2370 DrugCentral
DTXSID7021237 EPA CompTox Dashboard
MCULE-9946449258 Mcule
HY-N0480 MedChemExpress
SERPASIL clinicaltrials
RESERPINE clinicaltrials
RESERPINE DailyMed
RESERPINE rxnorm
229881 Brenda
229880 Brenda
50017712 BindingDB
RSERPN CCDC
C06539 KEGG Ligand
CHEMBL772 ChEMBL
28487 ChEBI
DB00206 DrugBank
5770 PubChem
60032776 NMRShiftDB
YHR PDBe
PD001766 ProbesDrugs
8B1QWR724A FDA SRS
LSM-4162 LINCS
1407-38-1 ACToR
PA451236 PharmGKB
Reserpine Selleck
14887357 PubChem: Thomson Pharma
16543090 PubChem: Thomson Pharma
MTBLC28487 Metabolights
reserpine DailyMed
CB4206679 ChemicalBook
HMDB0014351 Human Metabolome Database
9562 Brenda
30154510 eMolecules
531303 eMolecules
MCULE-9131256292 Mcule
The data in this table is sourced from UniChem at EBI.