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CHEBI:212337 - Thielocin-B3
| Formula | C62H66O20 |
| Net Charge | 0 |
| Average Mass | 1131.190 |
| Monoisotopic Mass | 1130.41474 |
| SMILES | COc1c(C)c(OC(=O)c2c(C)c(C)c(OC(=O)c3c(C)cc(O)c(Cc4c(C)c(C(=O)Oc5c(C)c(C)c(C(=O)Oc6c(C)c(C)c(C(=O)O)c(OC)c6C)c(OC)c5C)c(O)c(C)c4O)c3O)c(C)c2OC)c(C)c(C)c1C(=O)O |
| InChI | InChI=1S/C62H66O20/c1-22-20-39(63)38(48(66)40(22)59(71)79-51-29(8)25(4)44(55(77-18)35(51)14)61(73)81-49-27(6)23(2)42(57(67)68)53(75-16)33(49)12)21-37-31(10)41(47(65)32(11)46(37)64)60(72)80-52-30(9)26(5)45(56(78-19)36(52)15)62(74)82-50-28(7)24(3)43(58(69)70)54(76-17)34(50)13/h20,63-66H,21H2,1-19H3,(H,67,68)(H,69,70) |
| InChIKey | JTCPZOPVHBLBQO-UHFFFAOYSA-N |
| Species of Metabolite | Component | Source | Comments |
|---|---|---|---|
| Thielavia (ncbitaxon:35719) | - | PubMed (8040067) |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| Thielocin-B3 (CHEBI:212337) is a carbonyl compound (CHEBI:36586) |
| IUPAC Name |
|---|
| 4-[4-[3-[[5-[4-(4-carboxy-3-methoxy-2,5,6-trimethylphenoxy)carbonyl-3-methoxy-2,5,6-trimethylphenoxy]carbonyl-2,4-dihydroxy-3,6-dimethylphenyl]methyl]-2,4-dihydroxy-6-methylbenzoyl]oxy-2-methoxy-3,5,6-trimethylbenzoyl]oxy-2-methoxy-3,5,6-trimethylbenzoic acid |
| Manual Xrefs | Databases |
|---|---|
| 17291533 | ChemSpider |