RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0139084
RefMet name	Astromicin
Systematic name	N-[(1S,2R,3R,4S,5S,6R)-4-amino-3-({(2R,3R,6S)-3-amino-6-[(1S)-1-aminoethyl]tetrahydro-2H-pyran-2-yl}oxy)-2,5-dihydroxy-6-methoxycyclohexyl]-N-methylglycinamide
Synonyms	PubChem Synonyms
Exact mass	405.258734 (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	C17H35N5O6	View other entries in RefMet with this formula
Molecular descriptors
Molfile	55725 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C17H35N5O6/c1-7(19)9-5-4-8(20)17(27-9)28-15-11(21)13(24)16(26-3)12(14(15)25)22(2)10(23)6-18/h7-9,11-17,24-25H,4-6,18-21H2 ,1-3H3/t7-,8+,9-,11-,12-,13-,14+,15+,16+,17+/m0/s1
InChIKey	BIDUPMYXGFNAEJ-APGVDKLISA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C[C@@H]([C@@H]1CC[C@H]([C@H](O1)O[C@@H]1[C@H]([C@@H]([C@@H]([C@H]([C@H]1O)N(C)C(=O)CN)OC)O)N)N)N Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organic oxygen compounds
Main Class	Organooxygen compounds
Sub Class	Organooxygen compounds
Distribution of Astromicin 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 Astromicin
External Links
Pubchem CID	5284517
ChEBI ID	37923
KEGG ID	C17708
HMDB ID	HMDB0248678
EPA CompTox	DTXCID50209187
NPAtlas DB	NP021120
Spectral data for Astromicin 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)