RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0118471
RefMet name	Pleuromutilin
Systematic name	2-[(2'S,4aS,8S,8aS)-7-formyl-2',4,4,8a-tetramethyl-spiro[2,3,4a,5-tetrahydro-1H-naphthalene-8,5'-tetrahydrofuran]-2'-yl]acetic acid
Synonyms	PubChem Synonyms
Exact mass	378.240625 (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	C22H34O5	View other entries in RefMet with this formula
Molecular descriptors
Molfile	144378 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C22H34O5/c1-6-20(4)11-16(27-17(25)12-23)21(5)13(2)7-9-22(14(3)19(20)26)10-8-15(24)18(21)22/h6,13-14,16,18-19,23,26H,1,7-1 2H2,2-5H3/t13?,14-,16+,18-,19-,20+,21-,22-/m0/s1
InChIKey	ZRZNJUXESFHSIO-BKUNHTPHSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C=C[C@]1(C)C[C@H]([C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@@H]23)[C@@H](C)[C@@H]1O)OC(=O)CO Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Prenol Lipids
Main Class	Isoprenoids
Sub Class	C20 isoprenoids
Distribution of Pleuromutilin 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 Pleuromutilin
External Links
Pubchem CID	9886081
ChEBI ID	8269
KEGG ID	C09169
EPA CompTox	DTXCID2028646
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)