RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0200676
RefMet name	Coelichelin
Systematic name	(2S)-2-[[(2R)-2-amino-5-[formyl(hydroxy)amino]pentanoyl]amino]-5-[[(2R,3R)-2-[[(2R)-2-amino-5-[formyl(hydroxy)amino]pentanoyl]amino]-3-hydroxybutanoyl]-hydroxyamino]pentanoic acid
Synonyms	PubChem Synonyms
Exact mass	565.270758 (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	C21H39N7O11	View other entries in RefMet with this formula
Molecular descriptors
Molfile	110202 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C21H39N7O11/c1-13(31)17(25-19(33)15(23)6-3-9-27(38)12-30)20(34)28(39)10-4-7-16(21(35)36)24-18(32)14(22)5-2-8-26(37)11-29/ h11-17,31,37-39H,2-10,22-23H2,1H3,(H,24,32)(H,25,33)(H,35,36)/t13-,14-,15-,16+,17-/m1/s1
InChIKey	ZPJLQAOTGYKOBJ-OVYGPGRDSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C[C@H]([C@H](C(=O)N(CCC[C@@H](C(=O)O)NC(=O)[C@@H](CCCN(C=O)O)N)O)NC(=O)[C@@H](CCCN(C=O)O)N)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organic acids
Main Class	Amino acids and peptides
Sub Class	Hybrid peptides
Distribution of Coelichelin 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 Coelichelin
External Links
Pubchem CID	3247071
ChEBI ID	80049
NPAtlas DB	NPA009051
Spectral data for Coelichelin standards
NP-MRD ID(NMR)	View NMR spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)