Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	68132
Common Name:	Chaksine
Systematic Name:	(3R,7R,11R,15R)-3,11-bis[(5R)-2-amino-4,5-dihydro-1H-imidazol-5-yl]-7,15-dimethyl-1,9-dioxacyclohexadecane-2,10-dione
RefMet Name:	Chaksine
Synonyms:	AC1L3RB7; LS-62215; C09940 [PubChem Synonyms]
Exact Mass:	450.2955 (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:	C22H38N6O4
InChIKey:	CGGAHJGHSHWGLE-WJQMWINMSA-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
SMILES:	C[C@@H]1CCC[C@H]([C@@H]2CN=C(N)N2)C(=O)OC[C@H](C)CCC[C@H]([C@@H]2CN=C(N)N2)C(=O)OC1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	135438603
KEGG ID:	C09940
EPA CompTox DB:	DTXCID60220429
Plant Metabolite Hub(Pmhub):	MS000021153

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