RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0135163
RefMet name	Neomethymycin
Systematic name	(3R,4S,5S,7R,9E,11R,12S)-4-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-[(1R)-1-hydroxyethyl]-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione
Synonyms	PubChem Synonyms
Exact mass	469.303954 (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	C25H43NO7	View other entries in RefMet with this formula
Molecular descriptors
Molfile	21308 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C25H43NO7/c1-13-9-10-20(28)14(2)11-15(3)22(17(5)24(30)32-23(13)18(6)27)33-25-21(29)19(26(7)8)12-16(4)31-25/h9-10,13-19,21 -23,25,27,29H,11-12H2,1-8H3/b10-9+/t13-,14-,15+,16-,17-,18-,19+,21-,22+,23+,25+/m1/s1
InChIKey	UEIVQYHYALXCBD-OTUJEKPESA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C[C@@H]1/C=C/C(=O)[C@H](C)C[C@H](C)[C@@H]([C@@H](C)C(=O)O[C@@H]1[C@@H](C)O)O[C@H]1[C@@H]([C@H](C[C@@H](C)O1)N(C)C)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Polyketides
Main Class	Macrolides
Sub Class	Macrolides
Distribution of Neomethymycin 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 Neomethymycin
External Links
Pubchem CID	5282033
LIPID MAPS	LMPK04000036
ChEBI ID	29656
KEGG ID	C11995
NPAtlas DB	NP015072
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)