EMBL-EBI | Chemical Biology | ChEBI
Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search
CHEBI:203303 - N-propionyl-desacetyl-mycothiol-bimane
| Formula | C28H42N4O14S |
| Net Charge | 0 |
| Average Mass | 690.725 |
| Monoisotopic Mass | 690.24182 |
| SMILES | CCC(=O)N[C@@H](CSCc1c(C)c(=O)n2c(=O)c(C)c(C)n12)C(=O)NC1C(OC2C(O)C(O)C(O)C(O)C2O)OC(CO)C(O)C1O |
| InChI | InChI=1S/C28H42N4O14S/c1-5-15(34)29-12(7-47-8-13-10(3)27(44)32-26(43)9(2)11(4)31(13)32)25(42)30-16-18(36)17(35)14(6-33)45-28(16)46-24-22(40)20(38)19(37)21(39)23(24)41/h12,14,16-24,28,33,35-41H,5-8H2,1-4H3,(H,29,34)(H,30,42)/t12-,14?,16?,17?,18?,19?,20?,21?,22?,23?,24?,28?/m0/s1 |
| InChIKey | YKMLZEKJURNUPR-MRMQBAFOSA-N |
| Species of Metabolite | Component | Source | Comments |
|---|---|---|---|
| Salinispora (ncbitaxon:168694) | - | PubMed (18629474) |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| N-propionyl-desacetyl-mycothiol-bimane (CHEBI:203303) is a N-acyl-hexosamine (CHEBI:21656) |
| IUPAC Name |
|---|
| (2R)-N-[4,5-dihydroxy-6-(hydroxymethyl)-2-(2,3,4,5,6-pentahydroxycyclohexyl)oxyoxan-3-yl]-2-(propanoylamino)-3-[(1,2,6-trimethyl-3,5-dioxopyrazolo[1,2-a]pyrazol-7-yl)methylsulanyl]propanamide |
| Manual Xrefs | Databases |
|---|---|
| 27023383 | ChemSpider |