Dataset

YAC_4B (Compound 14) Rotenone.

A secondary metabolite determined by NMR spectroscopic, mass spectrometric, and single-crystal X-ray diffractometric analyses.

Chemical Info

molecular Image
InChI InChI=1S/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3/t16-,20-,21+/m1/s1
SMILES C=C(C)[C@H]1CC2=C(C=CC3=C2O[C@@H]2COC4=CC(OC)=C(OC)C=C4[C@@H]2C3=O)O1
InChI Key JUVIOZPCNVVQFO-HBGVWJBISA-N

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p62.s434.d2230
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D2230
Version
Author Atilaw Y, Muiva-Mutisya L, Bogaerts J, Duffy S, Valkonen A, Heydenreich M, Avery VM, Rissanen K, Erdélyi M, Yenesew A.
Maintainer
Language english
MetadataCreated 2024-05-15T08:45:02.872616
MetadataModified 2024-09-23T09:37:32.592677
MetadataPublished 2024-03-05 20:39:34
Field Value
No additional information available for this Dataset.
Data-Source Molecule ID Data-Source
LSM-5260 LINCS
03L9OT429T FDA SRS
12679-58-2 ACToR
83-79-4 ACToR
PD002240 ProbesDrugs
60066336 NMRShiftDB
15223194 PubChem: Thomson Pharma
rotenone Atlas
PAXWAN CCDC
J108.000H Nikkaji
MCULE-7287067191 Mcule
SCHEMBL42253 SureChEMBL
ZINC000003860715 ZINC
LMPK12060007 LipidMaps
DTXSID6021248 EPA CompTox Dashboard
MCULE-7415617623 Mcule
HY-B1756 MedChemExpress
970 PDBe
ROTENONE rxnorm
50135527 BindingDB
DB11457 DrugBank
MTBLC28201 Metabolights
777 Brenda
6758 PubChem
CB6397762 ChemicalBook
HMDB0034436 Human Metabolome Database
C07593 KEGG Ligand
28201 ChEBI
CHEMBL429023 ChEMBL
510195 eMolecules
30157212 eMolecules
The data in this table is sourced from UniChem at EBI.