RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0162310
RefMet name	Indospicine
Systematic name	(2S)-2,7-diamino-7-imino-heptanoic acid
Synonyms	PubChem Synonyms
Exact mass	173.116427 (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	C7H15N3O2	View other entries in RefMet with this formula
Molecular descriptors
Molfile	68092 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C7H15N3O2/c8-5(7(11)12)3-1-2-4-6(9)10/h5H,1-4,8H2,(H3,9,10)(H,11,12)/t5-/m0/s1
InChIKey	SILQDLDAWPQMEL-YFKPBYRVSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C(CCC(=N)N)C[C@@H](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	Amino acids
Distribution of Indospicine 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 Indospicine
External Links
Pubchem CID	108010
ChEBI ID	6253
KEGG ID	C08288
EPA CompTox	DTXCID30201003
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)