Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	70479
Common Name:	Oligomycin C
Systematic Name:	(1R,4S,5E,5'R,6'R,7E,10S,11R,12R,14R,15R,16S,18R,19S,20R,21E,25S,26R,27S,29S)-4-ethyl-11,15,19-trihydroxy-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 C
Synonyms:	AC1NQZ9I; Ambotz11052-72-5; O5251_SIGMA; C11313 [PubChem Synonyms]
Exact Mass:	774.5282 (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:	C45H74O10
InChIKey:	CMMLZMMKTYEOKV-JEKNLLRFSA-N
LIPID MAPS Category:	Polyketides
LIPID MAPS mainclass:	Macrolides
LIPID MAPS subclass:	Macrolides
SMILES:	CC[C@@H]1/C=C/C=C/C[C@H](C)[C@H]([C@@H](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
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5281901
CHEBI ID:	7752
KEGG ID:	C11313
Plant Metabolite Hub(Pmhub):	MS000022230

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