Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	21299
Common Name:	Megalomicin B
Systematic Name:	[(2S,3S,4R,6R)-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]-4-hydroxy-2,4-dimethyloxan-3-yl] acetate
RefMet Name:	Megalomicin B
Synonyms:	[PubChem Synonyms]
Exact Mass:	918.5664 (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:	C46H82N2O16
InChIKey:	WJOASKOPJZDBAH-WKBCHECCSA-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)O)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:	443561
LIPID MAPS ID:	LMPK04000027
CHEBI ID:	29625
KEGG ID:	C11986
Natural Products Atlas ID:	NP020346
Plant Metabolite Hub(Pmhub):	MS000022752

Calculated physicochemical properties (?):

Heavy Atoms:	64
Rings:	4
Aromatic Rings:	0
Rotatable Bonds:	11
van der Waals Molecular volume:	909.64 Å3 molecule-1
Toplogical Polar Sufrace Area:	240.96 Å2 molecule-1
Hydrogen Bond Donors:	5
Hydrogen Bond Acceptors:	18
logP:	7.31
Molar Refractivity:	241.53
Fraction sp3 Carbons:	0.93
sp3 Carbons:	43

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