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
LIPID MAPS Category:	Polyketides
LIPID MAPS mainclass:	Macrolides
LIPID MAPS subclass:	Macrolides
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
CHEBI ID:	28285
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
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.