Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	21300
Common Name:	Megalomicin C1
Systematic Name:	[(2S,3S,4R,6R)-4-acetyloxy-6-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-[(2S,4R,5R,6S)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-2,4-dimethyloxan-3-yl] acetate
RefMet Name:	Megalomicin C1
Synonyms:	[PubChem Synonyms]
Exact Mass:	960.5770 (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:	C48H84N2O17
InChIKey:	NGOSGEYHKQYUTN-XIBKBKGSSA-N
LIPID MAPS Category:	Polyketides [PK]
LIPID MAPS mainclass:	Macrolides and lactone polyketides [PK04]
SMILES:	CC[C@@H]1[C@](C)([C@@H]([C@@H](C)C(=O)[C@H](C)C[C@](C)([C@@H]([C@@H](C)[C@@H]([C@@H](C)C(=O)O1)O[C@H]1C[C@](C)([C@H]([C@H](C)O1)OC(=O)C)OC(=O)C)O[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)N(C)C)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	443562
LIPID MAPS ID:	LMPK04000028
CHEBI ID:	29626
KEGG ID:	C11987
Natural Products Atlas ID:	NP020347
Plant Metabolite Hub(Pmhub):	MS000022753

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