EMBL-EBI | Chemical Biology | ChEBI
Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search
CHEBI:203554 - Thielocin-B2
| Formula | C53H58O17 |
| Net Charge | 0 |
| Average Mass | 967.030 |
| Monoisotopic Mass | 966.36740 |
| SMILES | COc1c(C)c(OC(=O)Oc2c(C)c(O)c(C(=O)Oc3c(C)c(C)c(C(=O)Oc4c(C)c(C)c(C(=O)O)c(OC)c4C)c(OC)c3C)c(C)c2-c2c(C)c(C)c(O)c(C)c2OC)c(C)c(C)c1C(=O)O |
| InChI | InChI=1S/C53H58O17/c1-19-23(5)39(54)28(10)44(63-15)33(19)34-27(9)35(40(55)29(11)48(34)70-53(62)69-43-25(7)21(3)37(50(58)59)46(65-17)32(43)14)51(60)67-42-26(8)22(4)38(47(66-18)31(42)13)52(61)68-41-24(6)20(2)36(49(56)57)45(64-16)30(41)12/h54-55H,1-18H3,(H,56,57)(H,58,59) |
| InChIKey | KAZAHCQLRXSOQD-UHFFFAOYSA-N |
| Species of Metabolite | Component | Source | Comments |
|---|---|---|---|
| Thielavia (ncbitaxon:35719) | - | PubMed (7706119) |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| Thielocin-B2 (CHEBI:203554) is a carbonyl compound (CHEBI:36586) |
| IUPAC Name |
|---|
| 4-[4-[4-(4-carboxy-3-methoxy-2,5,6-trimethylphenoxy)carbonyloxy-2-hydroxy-5-(4-hydroxy-2-methoxy-3,5,6-trimethylphenyl)-3,6-dimethylbenzoyl]oxy-2-methoxy-3,5,6-trimethylbenzoyl]oxy-2-methoxy-3,5,6-trimethylbenzoic acid |
| Manual Xrefs | Databases |
|---|---|
| 78434768 | ChemSpider |