Metabolomics Structure Database

MDLMOL SDF CSV TSV

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:	790.5231 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
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)

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All Database Links Calculated Properties Human Pathways

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