Dataset

Rifampicin

This MassBank record with Accession MSBNK-Washington_State_Univ-BML82086 contains the MS mass spectrum of Rifampicin with the InChIkey JQXXHWHPUNPDRT-WLSIYKJHSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C43H58N4O12/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,34-35,39,49-53H,15-18H2,1-10H3,(H,45,55)/b12-11+,19-14+,22-13-,44-20+/t21-,23+,24+,25+,29-,34-,35+,39+,43-/m0/s1
SMILES C[C@H]1/C=C/C=C(C(=O)NC2=C(C(=C3C(=C2O)C(=C(C4=C3C(=O)[C@](O4)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)C)O)O)/C=N/N5CCN(CC5)C)/C
InChI Key JQXXHWHPUNPDRT-WLSIYKJHSA-N
Molecular Formula C43H58N4O12
Exact Mass 822.405 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Washington_State_Univ-BML82086
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T22:24:04.229697
MetadataModified 2024-01-11T22:24:04.416670
MetadataPublished 2016-01-19
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
24714737 PubChem: Drugs of the Future
RFP PDBe
28077 ChEBI
C06688 KEGG Ligand
511733 eMolecules
DTXSID6021244 EPA CompTox Dashboard
LSM-43162 LINCS
50370232 BindingDB
RIFAMPIN DailyMed
RIFAMPIN rxnorm
RIFADIN rxnorm
L-5103 clinicaltrials
EREMFAT clinicaltrials
RIFADIN clinicaltrials
RIFADINE clinicaltrials
RIFAMPICIN clinicaltrials
RIFAMPIN clinicaltrials
RIMACTAN clinicaltrials
RIMACTANE clinicaltrials
HY-B0272 MedChemExpress
rifampin DailyMed
135398735 PubChem
136262914 PubChem
71365 Rhea
CB7474473 ChemicalBook
ZINC000169621223 ZINC
MTBLC71365 Metabolights
MTBLC28077 Metabolights
14865086 PubChem: Thomson Pharma
Rifampin(Rifadin) Selleck
14791501 PubChem: Thomson Pharma
71365 ChEBI
VJT6J7R4TR FDA SRS
13292-46-1 ACToR
PD009580 ProbesDrugs
DB01045 DrugBank
rifampicin Atlas
CHEMBL374478 ChEMBL
LOPZEX CCDC
2765 Guide to Pharmacology
SCHEMBL23490 SureChEMBL
The data in this table is sourced from UniChem at EBI.