Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	62738
Common Name:	Mycinamicin VI
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-beta-D-allopyranoside
RefMet Name:	Mycinamicin VI
Synonyms:	[PubChem Synonyms]
Exact Mass:	667.3932 (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:	C35H57NO11
InChIKey:	ORPUAOXOPLNKNG-GEUQSOIWSA-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)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	23724537
CHEBI ID:	63285
KEGG ID:	C15682
NP-MRD ID(NMR):	NP0021963
Plant Metabolite Hub(Pmhub):	MS000216968

Calculated physicochemical properties (?):

Heavy Atoms:	47
Rings:	3
Aromatic Rings:	0
Rotatable Bonds:	7
van der Waals Molecular volume:	671.47 Å3 molecule-1
Toplogical Polar Sufrace Area:	170.66 Å2 molecule-1
Hydrogen Bond Donors:	4
Hydrogen Bond Acceptors:	12
logP:	5.56
Molar Refractivity:	179.93
Fraction sp3 Carbons:	0.77
sp3 Carbons:	27

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