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CHEBI:70548 - simplexin
| Formula | C30H44O8 |
| Net Charge | 0 |
| Average Mass | 532.674 |
| Monoisotopic Mass | 532.30362 |
| SMILES | [H][C@@]12C=C(C)C(=O)[C@@]1(O)[C@H](O)[C@@]1(CO)O[C@@]1([H])[C@@]1([H])[C@H]3O[C@@]4(CCCCCCCCC)O[C@@]21[C@H](C)C[C@]3(C(=C)C)O4 |
| InChI | InChI=1S/C30H44O8/c1-6-7-8-9-10-11-12-13-28-36-23-21-24-27(16-31,35-24)25(33)29(34)20(14-18(4)22(29)32)30(21,38-28)19(5)15-26(23,37-28)17(2)3/h14,19-21,23-25,31,33-34H,2,6-13,15-16H2,1,3-5H3/t19-,20-,21-,23-,24+,25-,26-,27+,28?,29-,30+/m1/s1 |
| InChIKey | JAQJQYMDHBSCKO-ARLDKPGKSA-N |
| Species of Metabolite | Component | Source | Comments |
|---|---|---|---|
| Pimelea elongata (IPNI:74472-3) | |||
| foliage leaf (PO:0009025) | PubMed (21049973) | Airdried and milled foliage and root were soaked in 90% MeOH and extracted with MeOH | |
| root (BTO:0001188) | PubMed (21049973) | Airdried and milled foliage and root were soaked in 90% MeOH and extracted with MeOH | |
| Pimelea simplex (ncbitaxon:746341) | - | PubMed (21049973) | |
| Pimelea simplex subsp. continua (ncbitaxon:746342) | - | PubMed (21049973) | |
| Pimelea simplex subsp. simplex (ncbitaxon:746343) | - | PubMed (21049973) | |
| Pimelea trichostachya (ncbitaxon:360599) | - | PubMed (21049973) |
| Roles Classification |
|---|
| Biological Role: | 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) |
| simplexin (CHEBI:70548) has role metabolite (CHEBI:25212) |
| simplexin (CHEBI:70548) is a organic molecular entity (CHEBI:50860) |
| Synonyms | Source |
|---|---|
| daphnopsis factor R3 | ChEBI |
| pimelea factor P1 | ChEBI |
| Simplexin | KEGG COMPOUND |
| wikstrotoxin D | ChEBI |
| Citations |
|---|