Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	21280
Common Name:	Oleandomycin
Systematic Name:	(3R,5S,6S,7R,8S,9R,12R,13R,14S,15R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-8-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5,7,9,12,13,15-hexamethyl-1,11-dioxaspiro[2.13]hexadecane-10,16-dione
RefMet Name:	Oleandomycin
Synonyms:	[PubChem Synonyms]
Exact Mass:	687.4194 (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:	C35H61NO12
InChIKey:	RZPAKFUAFGMUPI-QESOVKLGSA-N
LIPID MAPS Category:	Polyketides [PK]
LIPID MAPS mainclass:	Macrolides and lactone polyketides [PK04]
MoNA MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	C[C@H]1C[C@@]2(CO2)C(=O)[C@H](C)[C@H]([C@@H](C)[C@@H](C)OC(=O)[C@H](C)[C@H]([C@H](C)[C@H]1O[C@H]1[C@@H]([C@H](C[C@@H](C)O1)N(C)C)O)O[C@H]1C[C@@H]([C@H]([C@H](C)O1)O)OC)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	72493
LIPID MAPS ID:	LMPK04000007
CHEBI ID:	16869
HMDB ID:	HMDB0255932
KEGG ID:	C01946
NP-MRD ID(NMR):	NP0028159
EPA CompTox DB:	DTXCID70197037
Plant Metabolite Hub(Pmhub):	MS000004128

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