Metabolomics Structure Database
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MW REGNO: | 70477 |
Common Name: | Oligomycin A |
Systematic Name: | (1R,4S,5E,5'R,6'R,7E,10S,11R,12S,14R,15S,16S,18R,19S,20R,21E,25S,26R,27S,29S)-4-ethyl-11,12,15,19-tetrahydroxy-6'-[(2S)-2-hydroxypropyl]-5',10,12,14,16,18,20,26,29-nonamethyl-spiro[24,28-dioxabicyclo[23.3.1]nonacosa-5,7,21-triene-27,2'-tetrahydropyran]-13,17,23-trione |
RefMet Name: | Oligomycin A |
Synonyms: | Oligomycin; EINECS 209-437-3; BRN 5702132; RP-32705 [PubChem Synonyms] |
Exact Mass: | |
Formula: | C45H74O11 |
InChIKey: | MNULEGDCPYONBU-AWJDAWNUSA-N |
ClassyFire superclass: | Phenylpropanoids and polyketides [C0000261] |
ClassyFire class: | Macrolides and analogues [C0000147] |
ClassyFire subclass: | Macrolides and analogues [C0000147] |
ClassyFire direct parent: | Aliphatic heteropolycyclic compounds |
MoNA MS spectra: | View MS spectra |
NP-MRD NMR spectra: | View NMR spectra |
SMILES: | CC[C@H]1/C=C/C=C/C[C@@H](C)[C@@H]([C@](C)(C(=O)[C@@H](C)[C@@H]([C@@H](C)C(=O)[C@@H](C)[C@@H]([C@@H](C)/C=C/C(=O)O[C@@H]2[C@H](C)[C@H](CC1)O[C@]1(CC[C@H](C)[C@H](C[C@@H](C)O)O1)[C@H]2C)O)O)O)O |
Studies: | Available studies (via RefMet name) |
Select appropriate tab below to view additional details:
External database links:
PubChem CID: | 5281899 |
KEGG ID: | C11311 |
Natural Products Atlas ID: | NP020383 |
NP-MRD ID(NMR): | NP0032713 |
EPA CompTox DB: | DTXCID60809798 |
Plant Metabolite Hub(Pmhub): | MS000022228 |
References
LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200 ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y