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CHEBI:208881 - Esperamicin A1b
| Formula | C58H78N4O22S4 |
| Net Charge | 0 |
| Average Mass | 1311.536 |
| Monoisotopic Mass | 1310.39905 |
| SMILES | C=C(OC)C(=O)Nc1cc(OC)c(OC)cc1C(=O)OC1C(O)CC(OC2C(=O)C(NC(=O)OC)=C3/C(=C\CSSSC)[C@]2(O)C#C/C=C\C#C[C@@H]3OC2OC(C)C(NOC3CC(O)C(SC)C(C)O3)C(O)C2OC2CC(OC)C(NCC)CO2)OC1C |
| InChI | InChI=1S/C58H78N4O22S4/c1-13-59-35-27-76-42(26-39(35)72-7)81-51-48(65)46(62-84-44-25-37(64)52(85-11)30(4)78-44)28(2)79-56(51)80-38-18-16-14-15-17-20-58(70)33(19-21-87-88-86-12)45(38)47(61-57(69)75-10)49(66)53(58)82-43-24-36(63)50(29(3)77-43)83-55(68)32-22-40(73-8)41(74-9)23-34(32)60-54(67)31(5)71-6/h14-15,19,22-23,28-30,35-39,42-44,46,48,50-53,56,59,62-65,70H,5,13,21,24-27H2,1-4,6-12H3,(H,60,67)(H,61,69)/b15-14-,33-19+/t28?,29?,30?,35?,36?,37?,38-,39?,42?,43?,44?,46?,48?,50?,51?,52?,53?,56?,58+/m0/s1 |
| InChIKey | XRUOAZDGFKHLOS-SWIZYSBBSA-N |
| Species of Metabolite | Component | Source | Comments |
|---|---|---|---|
| Actinomadura (ncbitaxon:1988) | - | PubMed (4077737) |
| Roles Classification |
|---|
| Chemical Role: | Bronsted acid A molecular entity capable of donating a hydron to an acceptor (Brønsted base). |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| Esperamicin A1b (CHEBI:208881) is a amidobenzoic acid (CHEBI:48470) |
| IUPAC Name |
|---|
| [6-[[(2S,5Z,9R,13E)-2-[3-[5-(ethylamino)-4-methoxyoxan-2-yl]oxy-4-hydroxy-5-[(4-hydroxy-6-methyl-5-methylsulanyloxan-2-yl)oxyamino]-6-methyloxan-2-yl]oxy-9-hydroxy-12-(methoxycarbonylamino)-13-[2-(methyltrisulanyl)ethylidene]-11-oxo-10-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-4-hydroxy-2-methyloxan-3-yl] 4,5-dimethoxy-2-(2-methoxyprop-2-enoylamino)benzoate |