Dataset

Reserpic acid

This MassBank record with Accession MSBNK-RIKEN-PR301757 contains the MS2 mass spectrum of Reserpic acid with the InChIkey JVHNBFFHWQQPLL-WOXROFTLSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C22H28N2O5/c1-28-12-3-4-13-14-5-6-24-10-11-7-18(25)21(29-2)19(22(26)27)15(11)9-17(24)20(14)23-16(13)8-12/h3-4,8,11,15,17-19,21,23,25H,5-7,9-10H2,1-2H3,(H,26,27)/t11-,15+,17-,18-,19+,21+/m1/s1
SMILES CO[C@H]1[C@H](O)C[C@@H]2CN3CCC4=C(NC5=C4C=CC(OC)=C5)[C@H]3C[C@@H]2[C@@H]1C(O)=O
InChI Key JVHNBFFHWQQPLL-WOXROFTLSA-N
Molecular Formula C22H28N2O5
Exact Mass 400.475 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-PR301757
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T19:47:55.834560
MetadataModified 2025-02-09T18:28:19.780256
MetadataPublished 2019-03-28
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
65747 PubChem
60029685 NMRShiftDB
15450736 PubChem: Thomson Pharma
LSM-2712 LINCS
83-60-3 ACToR
PD008753 ProbesDrugs
K6L9W0QP1W FDA SRS
SCHEMBL571464 SureChEMBL
MTBLC46690 Metabolights
ZINC000004245692 ZINC
DTXSID50232112 EPA CompTox Dashboard
50374533 BindingDB
J39.783K Nikkaji
CHEMBL411716 ChEMBL
46690 ChEBI
The data in this table is sourced from UniChem at EBI.