Dataset

Isoreserpin

This MassBank record with Accession MSBNK-RIKEN-PR300983 contains the MS2 mass spectrum of Isoreserpin with the InChIkey QEVHRUUCFGRFIF-VPHNHGCZSA-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-VPHNHGCZSA-N
Molecular Formula C33H40N2O9
Exact Mass 608.688 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-PR300983
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T20:02:13.220735
MetadataModified 2025-02-09T18:32:28.730044
MetadataPublished 2019-03-28
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
5701996 PubChem
60064043 NMRShiftDB
16929125 PubChem: Thomson Pharma
PD002015 ProbesDrugs
LSM-2816 LINCS
500144 eMolecules
ZINC000003978051 ZINC
MTBLC92652 Metabolights
DTXSID50858952 EPA CompTox Dashboard
MCULE-1769487414 Mcule
SCHEMBL731599 SureChEMBL
J125.604A Nikkaji
92652 ChEBI
CHEMBL388848 ChEMBL
The data in this table is sourced from UniChem at EBI.