Dataset

(-)-Podophyllotoxin

This MassBank record with Accession MSBNK-RIKEN-PR303992 contains the MS2 mass spectrum of (-)-Podophyllotoxin with the InChIkey YJGVMLPVUAXIQN-XVVDYKMHSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C22H22O8/c1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h4-7,13,18-20,23H,8-9H2,1-3H3/t13-,18+,19-,20-/m0/s1
SMILES COC1=CC(=CC(OC)=C1OC)[C@H]1[C@@H]2[C@H](COC2=O)[C@@H](O)C2=CC3=C(OCO3)C=C12
InChI Key YJGVMLPVUAXIQN-XVVDYKMHSA-N
Molecular Formula C22H22O8
Exact Mass 414.410 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-PR303992
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T20:42:23.842146
MetadataModified 2024-01-11T20:42:24.012579
MetadataPublished 2019-03-28
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
CHEMBL61 ChEMBL
SAM002548978 NIH Clinical Collection
POD PDBe
12012576 PubChem: Drugs of the Future
C10874 KEGG Ligand
DB01179 DrugBank
29541903 eMolecules
531049 eMolecules
MTBLC50305 Metabolights
HMDB0015310 Human Metabolome Database
56534 Brenda
podofilox DailyMed
CB1147810 ChemicalBook
PA450993 PharmGKB
14904431 PubChem: Thomson Pharma
CONDYLOX rxnorm
PODOFILOX clinicaltrials
PODOPHYLLOTOXIN clinicaltrials
CONDYLOX clinicaltrials
HY-15552 MedChemExpress
ZINC000003861806 ZINC
PODOFILOX DailyMed
3481 DrugCentral
50035218 BindingDB
DTXSID3045645 EPA CompTox Dashboard
PODOFILOX rxnorm
10607 PubChem
60022424 NMRShiftDB
PD000047 ProbesDrugs
14806584 PubChem: Thomson Pharma
LSM-3055 LINCS
518-28-5 ACToR
L36H50F353 FDA SRS
J6.582J Nikkaji
SCHEMBL42243 SureChEMBL
MCULE-9617461427 Mcule
SOGQOX CCDC
50305 ChEBI
The data in this table is sourced from UniChem at EBI.