EMBL-EBI | Chemical Biology | ChEBI
Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search
CHEBI:177455 - kansuinin B
| Formula | C38H42O14 |
| Net Charge | 0 |
| Average Mass | 722.740 |
| Monoisotopic Mass | 722.25746 |
| SMILES | [H][C@@]12[C@@H](OC(=O)c3ccccc3)C(=C)[C@H](OC(=O)c3ccccc3)[C@@H](O)C(=O)C(C)(C)[C@H]3O[C@@H]3[C@H](C)C(=O)[C@@]1(OC(C)=O)[C@@H](O)[C@@](C)(O)[C@@H]2OC(C)=O |
| InChI | InChI=1S/C38H42O14/c1-18-26(50-33(44)22-14-10-8-11-15-22)24-31(48-20(3)39)37(7,47)35(46)38(24,52-21(4)40)29(42)19(2)28-32(49-28)36(5,6)30(43)25(41)27(18)51-34(45)23-16-12-9-13-17-23/h8-17,19,24-28,31-32,35,41,46-47H,1H2,2-7H3/t19-,24-,25+,26-,27-,28+,31+,32-,35-,37-,38+/m0/s1 |
| InChIKey | JFOILMZFESGPDU-AOFCAHJOSA-N |
| Species of Metabolite | Component | Source | Comments |
|---|---|---|---|
| Sus scrofa (ncbitaxon:9823) | sausage (ENVO:00002166) | MetaboLights (MTBLS2871) |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| kansuinin B (CHEBI:177455) has functional parent tetracarboxylic acid (CHEBI:35742) |
| kansuinin B (CHEBI:177455) is a organooxygen compound (CHEBI:36963) |
| IUPAC Name |
|---|
| [(1S,3S,4R,6R,9R,10S,12R,13S,14R,15R,16S)-1,14-diacetyloxy-10-benzoyloxy-9,15,16-trihydroxy-3,7,7,15-tetramethyl-11-methylidene-2,8-dioxo-5-oxatricyclo[11.3.0.04,6]hexadecan-12-yl] benzoate |