RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0200752
RefMet name	Ferrichrome
Systematic name	(cyclo{glycyl-N(5)-(hydroxy-kappaO)-N(5)-[1-(oxo-kappaO)ethyl]-L-ornithyl-N(5)-(hydroxy-kappaO)-N(5)-[1-(oxo-kappaO)ethyl]-L-ornithyl-N(5)-(hydroxy-kappaO)-N(5)-[1-(oxo-kappaO)ethyl]-L-ornithylglycylglycyl})iron
Synonyms	PubChem Synonyms
Exact mass	740.230235 (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	C27H42FeN9O12	View other entries in RefMet with this formula
Molecular descriptors
Molfile	53172 (Download molfile/View MW Metabolite Database details)
InChI
InChIKey	GGUNGDGGXMHBMJ-OCIDDWSYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC1=[O+][Fe-3]2345[O+]=C(C)N(CCC[C@H]6C(=O)N[C@@H](CCCN(C(=[O+]2)C)O5)C(=O)N[C@@H](CCCN1O3)C(=O)NCC(=O)NCC(=O)NCC(=O)N6)O4 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 Ferrichrome 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 Ferrichrome
External Links
Pubchem CID	50909795
ChEBI ID	5019
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)