Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	63068
Common Name:	Ionomycin
Systematic Name:	(4R,6S,8S,10Z,12R,14R,16E,18R,19R,20S,21S)-11,19,21-trihydroxy-22-{(2S,2'R,5S,5'S)-5'-[(1R)-1-hydroxyethyl]-2,5'-dimethyloctahydro-2,2'-bifuran-5-yl}-4,6,8,12,14,18,20-heptamethyl-9-oxodocosa-10,16-dienoic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	708.5176 (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:	C41H72O9
InChIKey:	PGHMRUGBZOYCAA-ADZNBVRBSA-N
ClassyFire superclass:	Lipids and lipid-like molecules [C0000012]
NP-MRD NMR spectra:	View NMR spectra
SMILES:	C[C@H](C/C=C/[C@@H](C)[C@H]([C@@H](C)[C@H](C[C@@H]1CC[C@@](C)([C@H]2CC[C@@](C)([C@@H](C)O)O2)O1)O)O)C[C@@H](C)/C(=C/C(=O)[C@@H](C)C[C@@H](C)C[C@H](C)CCC(=O)O)/O
Studies:	-

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External database links:

PubChem CID:	6912226
CHEBI ID:	63954
MetaCyc ID:	CPD-16694
Natural Products Atlas ID:	NP021101
NP-MRD ID(NMR):	NP0022031
EPA CompTox DB:	DTXCID60810203

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