Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	63677
Common Name:	6'''-oxoneomycin C
Systematic Name:	(1R,2R,3S,4R,6S)-4,6-diamino-2-{[3-O-(2-amino-2-deoxy-alpha-D-gluco-hexodialdo-1,5-pyranosyl)-beta-D-ribofuranosyl]oxy}-3-hydroxycyclohexyl 2,6-diamino-2,6-dideoxy-alpha-D-glucopyranoside
RefMet Name:	6'''-Oxoneomycin C
Synonyms:	6'''-Deamino-6'''-dehydro-6'''-oxoneomycin C [PubChem Synonyms]
Exact Mass:	613.2807 (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:	C23H43N5O14
InChIKey:	ISQZALIQHGXYSL-VZXHOKRSSA-N
ClassyFire superclass:	Organic oxygen compounds [C0004603]
ClassyFire class:	Organooxygen compounds [C0000323]
ClassyFire subclass:	Carbohydrates and carbohydrate conjugates [C0000011]
ClassyFire direct parent:	4,5-disubstituted 2-deoxystreptamines [C0003573]
SMILES:	C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]1[C@@H]([C@H]([C@@H]([C@@H](CN)O1)O)O)N)O[C@H]1[C@@H]([C@@H]([C@@H](CO)O1)O[C@@H]1[C@@H]([C@H]([C@@H]([C@@H](C=O)O1)O)O)N)O)O)N
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	46173952
CHEBI ID:	65098
KEGG ID:	C17589
Plant Metabolite Hub(Pmhub):	MS000025925

Calculated physicochemical properties (?):

Heavy Atoms:	42
Rings:	4
Aromatic Rings:	0
Rotatable Bonds:	9
van der Waals Molecular volume:	532.44 Å3 molecule-1
Toplogical Polar Sufrace Area:	350.37 Å2 molecule-1
Hydrogen Bond Donors:	12
Hydrogen Bond Acceptors:	14
logP:	-2.64
Molar Refractivity:	146.07
Fraction sp3 Carbons:	0.96
sp3 Carbons:	22

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