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CHEBI:225397 - Esperamicin O1
| Formula | C59H80N4O23S4 |
| Net Charge | 0 |
| Average Mass | 1341.562 |
| Monoisotopic Mass | 1340.40962 |
| SMILES | C=C(OC)C(=O)Nc1cc(OC)c(OC)cc1C(=O)OC1CC(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(S(C)=O)C(C)O3)C(O)C2OC2CC(OC)C(NC(C)C)CO2)OC(C)C1O |
| InChI | InChI=1S/C59H80N4O23S4/c1-28(2)60-36-27-78-43(25-39(36)74-8)84-52-50(66)47(63-86-45-24-37(64)53(90(13)72)31(5)80-45)29(3)81-57(52)83-38-18-16-14-15-17-20-59(71)34(19-21-88-89-87-12)46(38)48(62-58(70)77-11)51(67)54(59)85-44-26-42(49(65)30(4)79-44)82-56(69)33-22-40(75-9)41(76-10)23-35(33)61-55(68)32(6)73-7/h14-15,19,22-23,28-31,36-39,42-45,47,49-50,52-54,57,60,63-66,71H,6,21,24-27H2,1-5,7-13H3,(H,61,68)(H,62,70)/b15-14-,34-19+/t29?,30?,31?,36?,37?,38-,39?,42?,43?,44?,45?,47?,49?,50?,52?,53?,54?,57?,59+,90?/m0/s1 |
| InChIKey | BLYXCXYNIFQBKC-LTLURGKCSA-N |
| Species of Metabolite | Component | Source | Comments |
|---|---|---|---|
| Actinomadura verrucosospora (ncbitaxon:46165) | - | PubMed (8064295) |
| 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 O1 (CHEBI:225397) is a amidobenzoic acid (CHEBI:48470) |
| IUPAC Name |
|---|
| [3-hydroxy-6-[[(2S,5Z,9R,13E)-9-hydroxy-2-[4-hydroxy-5-[(4-hydroxy-6-methyl-5-methylsulinyloxan-2-yl)oxyamino]-3-[4-methoxy-5-(propan-2-ylamino)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-4-yl] 4,5-dimethoxy-2-(2-methoxyprop-2-enoylamino)benzoate |