EMBL-EBI | Chemical Biology | ChEBI
Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search
CHEBI:217536 - Chartarolide C
| Formula | C44H50ClNO9 |
| Net Charge | 0 |
| Average Mass | 772.335 |
| Monoisotopic Mass | 771.31741 |
| SMILES | CC(C)=CCc1c(O)cc2c(c1C)OC(=O)c1c(C)c(Cl)c(O)c(CN3Cc4c(cc(O)c5c4O[C@]4(C5)[C@H](C)CC[C@H]5C(C)(C)[C@H](O)CC[C@@]54C)C3=O)c1O2 |
| InChI | InChI=1S/C44H50ClNO9/c1-20(2)9-11-24-22(4)37-31(16-30(24)48)53-39-28(36(50)35(45)23(5)34(39)41(52)54-37)19-46-18-27-25(40(46)51)15-29(47)26-17-44(55-38(26)27)21(3)10-12-32-42(6,7)33(49)13-14-43(32,44)8/h9,15-16,21,32-33,47-50H,10-14,17-19H2,1-8H3/t21-,32+,33-,43+,44-/m1/s1 |
| InChIKey | HSOOUVIQHJKEQZ-ITVGVYAFSA-N |
| Species of Metabolite | Component | Source | Comments |
|---|---|---|---|
| Stachybotrys (ncbitaxon:74721) | - | DOI (10.1016/j.tetlet.2017.03.079) |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| Chartarolide C (CHEBI:217536) is a carbonyl compound (CHEBI:36586) |
| IUPAC Name |
|---|
| (3R,4aS,7R,8R,8aS)-7'-[[8-chloro-2,9-dihydroxy-4,7-dimethyl-3-(3-methylbut-2-enyl)-6-oxobenzo[b][1,4]benzodioxepin-10-yl]methyl]-3,4'-dihydroxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrouro[2,3-e]isoindole]-6'-one |
| Manual Xrefs | Databases |
|---|---|
| 62285057 | ChemSpider |