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CHEBI:5858 - icaceine
| Formula | C22H33NO4 |
| Net Charge | 0 |
| Average Mass | 375.509 |
| Monoisotopic Mass | 375.24096 |
| SMILES | [H][C@@]12[C@@]3([H])C=C4C5OCC(N(C)C)C5(C)CCC4[C@@]1(C)CC[C@H](O)[C@]2(C)C(=O)O3 |
| InChI | InChI=1S/C22H33NO4/c1-20-9-7-16(24)22(3)17(20)14(27-19(22)25)10-12-13(20)6-8-21(2)15(23(4)5)11-26-18(12)21/h10,13-18,24H,6-9,11H2,1-5H3/t13?,14-,15?,16+,17-,18?,20-,21?,22+/m1/s1 |
| InChIKey | MRVMMDQTZLIFLF-IQTYJBGDSA-N |
| Roles Classification |
|---|
| Chemical Role: | Bronsted base A molecular entity capable of accepting a hydron from a donor (Brønsted acid). |
| Biological Roles: | metabolite Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites. metabolite Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites. |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| icaceine (CHEBI:5858) has role metabolite (CHEBI:25212) |
| icaceine (CHEBI:5858) is a diterpene alkaloid (CHEBI:23847) |
| icaceine (CHEBI:5858) is a diterpene lactone (CHEBI:49193) |
| icaceine (CHEBI:5858) is a pimarane diterpenoid (CHEBI:49192) |
| icaceine (CHEBI:5858) is a tertiary amino compound (CHEBI:50996) |
| IUPAC Name |
|---|
| (3β,6β,9ξ,13ξ)-15-(dimethylamino)-3-hydroxy-6,18:14,16-diepoxypimar-7-en-18-one |