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CHEBI:216564 - Aspergilasine A
| Formula | C42H49NO12 |
| Net Charge | 0 |
| Average Mass | 759.849 |
| Monoisotopic Mass | 759.32548 |
| SMILES | CC1=C[C@@H]2/C=C(\C)CC[C@@H](O)[C@H]3O[C@]4(O)[C@@]5(O)C(=O)[C@@]6(C)[C@]78COC[C@@]57C(=O)[C@]5(O)C(=O)[C@@]8(C)[C@]67[C@H]6O[C@H]([C@@H]3[C@@H]6C(=O)[C@]23C(=O)N[C@@H](CC(C)C)[C@@H]3[C@@H]1C)[C@]547 |
| InChI | InChI=1S/C42H49NO12/c1-15(2)10-20-24-18(5)17(4)12-19-11-16(3)8-9-21(44)25-22-23(26(45)37(19,24)32(49)43-20)28-39-33(6)29(46)38(50)31(48)35-13-53-14-36(33,35)34(39,7)30(47)41(35,51)42(52,55-25)40(38,39)27(22)54-28/h11-12,15,18-25,27-28,44,50-52H,8-10,13-14H2,1-7H3,(H,43,49)/b16-11+/t18-,19+,20+,21-,22-,23-,24+,25-,27-,28+,33-,34+,35+,36-,37+,38-,39-,40-,41-,42?/m1/s1 |
| InChIKey | PDFZGABKMSFKOU-NNQLPCCWSA-N |
| Species of Metabolite | Component | Source | Comments |
|---|---|---|---|
| Aspergillus (ncbitaxon:5052) | - | PubMed (28783364) |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| Aspergilasine A (CHEBI:216564) is a triterpenoid (CHEBI:36615) |
| IUPAC Name |
|---|
| (1R,3S,4S,6S,9S,10R,11S,14S,15E,19R,20S,22S,23S,25S,26S,30R,32R,34R,35S,36R,37S)-19,22,23,32-tetrahydroxy-11,12,16,25,34-pentamethyl-9-(2-methylpropyl)-2,21,28-trioxa-8-azadodecacyclo[18.16.1.03,35.04,37.06,10.06,14.022,36.023,30.025,35.026,30.026,34.032,36]heptatriaconta-12,15-diene-5,7,24,31,33-pentone |