Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	62737
Common Name:	Mycinamicin IV
Systematic Name:	[(2R,3R,4E,6E,9R,11S,12S,13S,14E)-2-ethyl-9,11,13-trimethyl-8,16-dioxo-12-{[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl]oxy}oxacyclohexadeca-4,6,14-trien-3-yl]methyl 6-deoxy-2,3-di-O-methyl-beta-D-allopyranoside
RefMet Name:	Mycinamicin IV
Synonyms:	[PubChem Synonyms]
Exact Mass:	695.4245 (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:	C37H61NO11
InChIKey:	DBTIHDIIXPQOFR-JMHKOBKLSA-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@H](/C=C/C=C/C(=O)[C@H](C)C[C@H](C)[C@@H]([C@@H](C)/C=C/C(=O)O1)O[C@H]1[C@@H]([C@H](C[C@@H](C)O1)N(C)C)O)CO[C@H]1[C@@H]([C@@H]([C@@H]([C@@H](C)O1)O)OC)OC
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	6447311
CHEBI ID:	63284
NP-MRD ID(NMR):	NP0022165

Calculated physicochemical properties (?):

Heavy Atoms:	49
Rings:	3
Aromatic Rings:	0
Rotatable Bonds:	9
van der Waals Molecular volume:	706.07 Å3 molecule-1
Toplogical Polar Sufrace Area:	148.66 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	12
logP:	6.87
Molar Refractivity:	189.51
Fraction sp3 Carbons:	0.78
sp3 Carbons:	29

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