RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0056185
RefMet 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
Synonyms	PubChem Synonyms
Exact mass	450.295454 (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+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C22H38N6O4	View other entries in RefMet with this formula
Molecular descriptors
Molfile	68132 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C22H38N6O4/c1-13-5-3-7-15(17-9-25-21(23)27-17)20(30)32-12-14(2)6-4-8-16(19(29)31-11-13)18-10-26-22(24)28-18/h13-18H,3-12H 2,1-2H3,(H3,23,25,27)(H3,24,26,28)/t13-,14-,15-,16-,17+,18+/m1/s1
InChIKey	CGGAHJGHSHWGLE-WJQMWINMSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
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 Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Polyketides
Main Class	Macrolides
Sub Class	Macrolides
Distribution of Chaksine in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Studies	NMDR Studies reporting Chaksine
External Links
Pubchem CID	135438603
ChEBI ID	3569
KEGG ID	C09940
EPA CompTox	DTXCID60220429
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)