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:
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) |