RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0130722
RefMet name	Ile-Asp-Asp
Systematic name	L-Isoleucyl-L-aspartyl-L-aspartic acid
Synonyms	PubChem Synonyms
Exact mass	361.148517 (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	C14H23N3O8	View other entries in RefMet with this formula
Molecular descriptors
Molfile	82719 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C14H23N3O8/c1-3-6(2)11(15)13(23)16-7(4-9(18)19)12(22)17-8(14(24)25)5-10(20)21/h6-8,11H,3-5,15H2,1-2H3,(H,16,23)(H,17,22)( H,18,19)(H,20,21)(H,24,25)/t6-,7-,8-,11-/m0/s1
InChIKey	HVWXAQVMRBKKFE-UGYAYLCHSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O)N Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organic acids
Main Class	Amino acids and peptides
Sub Class	Tripeptides
Distribution of Ile-Asp-Asp 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 Ile-Asp-Asp
External Links
Pubchem CID	145456078
ChEBI ID	158254
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)