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CHEBI:226751 - Esperamicin A2
| Formula | C57H76N4O22S4 |
| Net Charge | 0 |
| Average Mass | 1297.509 |
| Monoisotopic Mass | 1296.38340 |
| 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(NC)CO2)OC1C |
| InChI | InChI=1S/C57H76N4O22S4/c1-27-45(61-83-43-24-36(63)51(84-11)29(3)77-43)47(64)50(80-41-25-38(71-7)34(58-5)26-75-41)55(78-27)79-37-17-15-13-14-16-19-57(69)32(18-20-86-87-85-12)44(37)46(60-56(68)74-10)48(65)52(57)81-42-23-35(62)49(28(2)76-42)82-54(67)31-21-39(72-8)40(73-9)22-33(31)59-53(66)30(4)70-6/h13-14,18,21-22,27-29,34-38,41-43,45,47,49-52,55,58,61-64,69H,4,20,23-26H2,1-3,5-12H3,(H,59,66)(H,60,68)/b14-13-,32-18+/t27?,28?,29?,34?,35?,36?,37-,38?,41?,42?,43?,45?,47?,49?,50?,51?,52?,55?,57+/m0/s1 |
| InChIKey | HPRFQGMNEDASPB-VPVVSHQUSA-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 A2 (CHEBI:226751) is a amidobenzoic acid (CHEBI:48470) |
| IUPAC Name |
|---|
| [4-hydroxy-6-[[(2S,5Z,9R,13E)-9-hydroxy-2-[4-hydroxy-5-[(4-hydroxy-6-methyl-5-methylsulanyloxan-2-yl)oxyamino]-3-[4-methoxy-5-(methylamino)oxan-2-yl]oxy-6-methyloxan-2-yl]oxy-12-(methoxycarbonylamino)-13-[2-(methyltrisulanyl)ethylidene]-11-oxo-10-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-2-methyloxan-3-yl] 4,5-dimethoxy-2-(2-methoxyprop-2-enoylamino)benzoate |