RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0160587
RefMet name	Mupirocin
Systematic name	9-{[(2E)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-{[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl}oxan-2-yl]-3-methylbut-2-enoyl]oxy}nonanoic acid
Synonyms	PubChem Synonyms
Sum Composition	FA 26:4;O7	View other entries in RefMet with this sum composition
Exact mass	500.298533 (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	C26H44O9	View other entries in RefMet with this formula
Molecular descriptors
Molfile	42771 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C26H44O9/c1-16(13-23(30)33-11-9-7-5-4-6-8-10-22(28)29)12-20-25(32)24(31)19(15-34-20)14-21-26(35-21)17(2)18(3)27/h13,17-21 ,24-27,31-32H,4-12,14-15H2,1-3H3,(H,28,29)/b16-13+/t17-,18-,19-,20-,21-,24+,25-,26-/m0/s1
InChIKey	MINDHVHHQZYEEK-HBBNESRFSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C/C(=C\C(=O)OCCCCCCCCC(=O)O)/C[C@H]1[C@@H]([C@@H]([C@@H](C[C@H]2[C@H]([C@@H](C)[C@H](C)O)O2)CO1)O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Polyketides
Main Class	Monic acids
Sub Class	Monic acids
Distribution of Mupirocin 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 Mupirocin
External Links
Pubchem CID	446596
ChEBI ID	7025
KEGG ID	C11758
HMDB ID	HMDB0014554
Chemspider ID	393914
EPA CompTox	DTXCID70809986
NPAtlas DB	NP006173
Spectral data for Mupirocin 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)