Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	66288
Common Name:	Concanamycin A
Systematic Name:	(5R)-3-O-(4-O-carbamoyl-2,6-dideoxy-beta-D-arabino-hexopyranosyl)-2,4-dideoxy-1-C-{(2S,3R,4S)-4-[(2R,3S,4E,6E,9R,10S,11S,12R,13R,14E,16Z)-11-ethyl-10,12-dihydroxy-3,17-dimethoxy-7,9,13,15-tetramethyl-18-oxooxacyclooctadeca-4,6,14,16-tetraen-2-yl]-3-hydroxypentan-2-yl}-4-methyl-5-[(1E)-prop-1-en-1-yl]-alpha-D-threo-pentopyranose
RefMet Name:	Concanamycin A
Synonyms:	folimycin [PubChem Synonyms]
Exact Mass:	865.5188 (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:	C46H75NO14
InChIKey:	DJZCTUVALDDONK-HQMSUKCRSA-N
ClassyFire superclass:	Phenylpropanoids and polyketides [C0000261]
ClassyFire class:	Macrolides and analogues [C0000147]
ClassyFire subclass:	Macrolides and analogues [C0000147]
ClassyFire direct parent:	Aliphatic heteromonocyclic compounds
MoNA MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	C/C=C/[C@@H]1[C@@H](C)[C@@H](C[C@@]([C@@H](C)[C@@H]([C@H](C)[C@@H]2[C@H](/C=C/C=C(\C)/C[C@@H](C)[C@@H]([C@H](CC)[C@@H]([C@H](C)/C=C(\C)/C=C(/C(=O)O2)\OC)O)O)OC)O)(O)O1)O[C@H]1C[C@H]([C@@H]([C@@H](C)O1)OC(=O)N)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	6438151
CHEBI ID:	73167
HMDB ID:	HMDB0250430
MetaCyc ID:	CPD-10323
Natural Products Atlas ID:	NP014456
NP-MRD ID(NMR):	NP0022063
Plant Metabolite Hub(Pmhub):	MS000024800

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