RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0204322
RefMet name	Valinomycin
Synonyms	PubChem Synonyms
Exact mass	1110.63116 (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	C54H90N6O18	View other entries in RefMet with this formula
Molecular descriptors
Molfile	51757 (Download molfile/View MW Metabolite Database details)
InChI
InChIKey	FCFNRCROJUBPLU-DNDCDFAISA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC(C)[C@@H]1C(=O)O[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N[C@H](C(C)C)C(=O)O[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N[C@H](C(C)C)C(=O)O[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N1 Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organic acids
Main Class	Amino acids and peptides
Sub Class	Cyclic peptides
Distribution of Valinomycin in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting Valinomycin
External Links
Pubchem CID	3000706
ChEBI ID	28545
EPA CompTox	DTXCID7021150
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)