RefMet Compound Details
| RefMet ID, RefMet name, exact mass and formula | ||
| RefMet ID | RM0050586 | |
|---|---|---|
| RefMet name | Gliotoxin | |
| Systematic name | (3R,5aS,6S,10aR)-6-hydroxy-3-(hydroxymethyl)-2-methyl-2,3,6,10-tetrahydro-5aH-3,10a-epidithiopyrazino[1,2-a]indole-1,4-dione | |
| Synonyms | PubChem Synonyms | |
| Exact mass | 326.039502 (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 | C13H14N2O4S2 | View other entries in RefMet with this formula |
| Molecular descriptors | ||
| Molfile | 53184 (Download molfile/View MW Metabolite Database details) | |
| InChI | InChI=1S/C13H14N2O4S2/c1-14-10(18)12-5-7-3-2-4-8(17)9(7)15(12)11(19)13(14,6-16)21-20-12/h2-4,8-9,16-17H,5-6H2,1H3/t8-,9-,12+,13+/m 0/s1 | |
| InChIKey | FIVPIPIDMRVLAY-RBJBARPLSA-N | View other enantiomers/diastereomers of this metabolite in RefMet |
| SMILES | CN1C(=O)[C@]23CC4=CC=C[C@@H]([C@H]4N2C(=O)[C@@]1(CO)SS3)O
Run Tanimoto similarity search (with similarity coefficient >=0.6) | |
| Chemical/Biochemical Classification | ||
| Super Class | Organoheterocyclic compounds | |
| Main Class | Piperazines | |
| Sub Class | Piperazines | |
| Distribution of Gliotoxin 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 Gliotoxin | |
| External Links | ||
| Pubchem CID | 6223 | |
| ChEBI ID | 5385 | |
| KEGG ID | C10595 | |
| HMDB ID | HMDB0252746 | |
| EPA CompTox | DTXCID701033031 | |
| Spectral data for Gliotoxin standards | ||
| MassBank(EU) | View MS spectra | |
| Structural annotation level | ||
| Annotation level | 1 (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition) | |
