EMBL-EBI | Chemical Biology | ChEBI
Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search
CHEBI:222083 - Anabaenopeptin SA4
| Formula | C44H65N9O9 |
| Net Charge | 0 |
| Average Mass | 864.058 |
| Monoisotopic Mass | 863.49052 |
| SMILES | CCC(C)[C@@H]1NC(=O)[C@H](NC(=O)N[C@@H](CCCCN)C(=O)O)CCCCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CCCc2ccccc2)NC1=O |
| InChI | InChI=1S/C44H65N9O9/c1-4-28(2)37-41(58)48-32(23-15-20-29-16-7-5-8-17-29)42(59)53(3)35(27-36(46)54)40(57)49-34(26-30-18-9-6-10-19-30)38(55)47-25-14-12-21-31(39(56)52-37)50-44(62)51-33(43(60)61)22-11-13-24-45/h5-10,16-19,28,31-35,37H,4,11-15,20-27,45H2,1-3H3,(H2,46,54)(H,47,55)(H,48,58)(H,49,57)(H,52,56)(H,60,61)(H2,50,51,62)/t28?,31-,32+,33+,34+,35+,37+/m1/s1 |
| InChIKey | JSOIQLMWACYOFN-UFKBWYCDSA-N |
| Species of Metabolite | Component | Source | Comments |
|---|---|---|---|
| Nostocspecies (ncbitaxon:1180) | - | PubMed (27604544) |
| Roles Classification |
|---|
| Chemical Role: | Bronsted base A molecular entity capable of accepting a hydron from a donor (Brønsted acid). |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| Anabaenopeptin SA4 (CHEBI:222083) is a cyclic peptide (CHEBI:23449) |
| IUPAC Name |
|---|
| (2S)-6-amino-2-[[(3S,6S,9S,12S,15R)-6-(2-amino-2-oxoethyl)-3-benzyl-12-butan-2-yl-7-methyl-2,5,8,11,14-pentaoxo-9-(3-phenylpropyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]hexanoic acid |