| Number |
qtl-m0250 |
| Declustering Potential(DP) |
40 |
| Collision Energy(CE) |
30 |
| Observed mass(Da) |
360.2283 |
| Exact mass(Da) |
360.2282 |
| Accurate mass error(ppm) |
0.37 |
| Molecular formula |
C20H29N3O3 |
| Ionization model |
|
| Ret. Time(min) |
|
| Precursor ions(Q1) |
360.3 |
| Product ions(Q3) |
185.4 |
| Main fragments |
185.4, 231.3, 159.2, 146.1, 130.1 |
| Compound |
Aspergillimide |
| Identification |
putative |
| class |
Others |
| Organism |
|
| Reference |
|
| CV(%) |
|
| H2 |
|
| ChEBI_ID |
CHEBI:68203 |
| Agricola Citation Links |
|
| ArrayExpress Database Links |
|
| BRAND Names |
|
| Beilstein Registry Numbers |
|
| BioModels Database Links |
|
| CAS Registry Numbers |
|
| COMe Database Links |
|
| ChEBI ID |
|
| ChEBI Name |
asperparaline A;; |
| Charge |
0;; |
| Chinese Abstracts Citation Links |
|
| CiteXplore Citation Links |
|
| Definition |
An alkaloid isolated from Aspergillus aculeatus.;; |
| DrugBank Database Links |
|
| Formulae |
C20H29N3O3;; |
| Gmelin Registry Numbers |
|
| INN |
|
| IUPAC Names |
(1R,5aR,7R,8aR,9aS)-1,1',8,8,11-pentamethyltetrahydro-1H,2'H,5'H,8H,10H-spiro[5a,9a-(epiminomethano)cyclopenta[f]indolizine-7,3'-pyrrolidine]-2',5',10-trione;; |
| InChI |
InChI=1S/C20H29N3O3/c1-12-6-7-23-11-19-10-18(9-14(24)21(4)15(18)25)17(2,3)13(19)8-20(12,23)16(26)22(19)5/h12-13H,6-11H2,1-5H3/t12-,13-,18-,19+,20+/m1/s1;; |
| InChIKey |
RTNMRJRMTGSUAE-DWPFRNKMSA-N;; |
| IntAct Database Links |
|
| IntEnz Database Links |
|
| KEGG COMPOUND Database Links |
|
| KEGG DRUG Database Links |
|
| KEGG GLYCAN Database Links |
|
| LIPID MAPS class Database Links |
|
| LIPID MAPS instance Database Links |
|
| Last Modified |
13 Jan 2014;; |
| Mass |
359.46260;; |
| MolBase Database Links |
|
| PDBeChem Database Links |
|
| Patent Database Links |
|
| PubChem Database Links |
160711515;; |
| PubMed Central Citation Links |
|
| PubMed Citation Links |
21667999;;10705455;; |
| RESID Database Links |
|
| Reactome Database Links |
|
| Rhea Database Links |
|
| SABIO-RK Database Links |
|
| SMILES |
C[C@@H]1CCN2C[C@@]34C[C@@]5(CC(=O)N(C)C5=O)C(C)(C)[C@H]3C[C@@]12C(=O)N4C;; |
| Secondary ChEBI ID |
|
| Star |
3;; |
| Synonyms |
aspergillimide;; |
| UM-BBD compID Database Links |
|
| UniProt Database Links |
|
| ChEBI Image |
 |
| |
|
