RefMet Compound Details
| RefMet ID, RefMet name, exact mass and formula | ||
| RefMet ID | RM0118432 | |
|---|---|---|
| RefMet name | Bilobalide | |
| Systematic name | (3aS,8R,8aS,9R,10aS)-9-tert-butyl-8,9-dihydroxydihydro-9H-furo[2,3-b]furo[3',2':2,3]cyclopenta[1,2-c]furan-2,4,7(3H,8H)-trione | |
| Synonyms | PubChem Synonyms | |
| Exact mass | 326.100168 (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 | C15H18O8 | View other entries in RefMet with this formula |
| Molecular descriptors | ||
| Molfile | 53009 (Download molfile/View MW Metabolite Database details) | |
| InChI | InChI=1S/C15H18O8/c1-12(2,3)14(20)4-6-13(5-7(16)21-6)10(19)23-11-15(13,14)8(17)9(18)22-11/h6,8,11,17,20H,4-5H2,1-3H3/t6-,8-,11-,13 -,14+,15+/m0/s1 | |
| InChIKey | MOLPUWBMSBJXER-YDGSQGCISA-N | View other enantiomers/diastereomers of this metabolite in RefMet |
| SMILES | CC(C)(C)[C@@]1(C[C@H]2[C@@]3(CC(=O)O2)C(=O)O[C@H]2[C@@]13[C@H](C(=O)O2)O)O
Run Tanimoto similarity search (with similarity coefficient >=0.6) | |
| Chemical/Biochemical Classification | ||
| Super Class | Prenol Lipids | |
| Main Class | Isoprenoids | |
| Sub Class | C15 isoprenoids | |
| Distribution of Bilobalide 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 Bilobalide | |
| External Links | ||
| Pubchem CID | 73581 | |
| ChEBI ID | 3103 | |
| KEGG ID | C07605 | |
| HMDB ID | HMDB0036735 | |
| EPA CompTox | DTXCID901318732 | |
| Structural annotation level | ||
| Annotation level | 1 (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition) | |
