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 2025-02-03T15:58:54.332561
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
510195 eMolecules
30157212 eMolecules
ZINC000003860715 ZINC
CB6397762 ChemicalBook
DB11457 DrugBank
HMDB0034436 Human Metabolome Database
777 Brenda
MTBLC28201 Metabolights
MCULE-7287067191 Mcule
SCHEMBL42253 SureChEMBL
J108.000H Nikkaji
PAXWAN CCDC
LMPK12060007 LipidMaps
DTXSID6021248 EPA CompTox Dashboard
HY-B1756 MedChemExpress
970 PDBe
50135527 BindingDB
ROTENONE rxnorm
MCULE-7415617623 Mcule
6758 PubChem
C07593 KEGG Ligand
28201 ChEBI
CHEMBL429023 ChEMBL
The data in this table is sourced from UniChem at EBI.