EMBL-EBI | Chemical Biology | ChEBI
Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search
CHEBI:143022 - N-(2,3-dihydroxybenzoyl)-L-seryl-[N-(C-5-[deoxy-β-D-glucosyl]-2,3-dihydroxybenzoyl)-L-serine]2
| Formula | C42H48N3O26 |
| Net Charge | -1 |
| Average Mass | 1010.841 |
| Monoisotopic Mass | 1010.25315 |
| SMILES | O=C(N[C@@H](COC(=O)[C@H](COC(=O)[C@H](CO)NC(=O)c1cccc(O)c1O)NC(=O)c1cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c1O)C(=O)[O-])c1cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c1O |
| InChI | InChI=1S/C42H49N3O26/c46-8-18(43-37(61)15-2-1-3-21(49)26(15)52)41(66)69-12-20(45-39(63)17-5-14(7-23(51)28(17)54)36-34(60)32(58)30(56)25(10-48)71-36)42(67)68-11-19(40(64)65)44-38(62)16-4-13(6-22(50)27(16)53)35-33(59)31(57)29(55)24(9-47)70-35/h1-7,18-20,24-25,29-36,46-60H,8-12H2,(H,43,61)(H,44,62)(H,45,63)(H,64,65)/p-1/t18-,19-,20-,24+,25+,29+,30+,31-,32-,33+,34+,35-,36-/m0/s1 |
| InChIKey | KOWIASWMTAELML-VUCKQUTDSA-M |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| N-(2,3-dihydroxybenzoyl)-L-seryl-[N-(C-5-[deoxy-β-D-glucosyl]-2,3-dihydroxybenzoyl)-L-serine]2 (CHEBI:143022) is a organic molecular entity (CHEBI:50860) |
| Incoming Relation(s) |
| Fe(III)-{N-(2,3-dihydroxybenzoyl)-L-seryl-[N-(C-5-[deoxy-β-D-glucosyl]-2,3-dihydroxybenzoyl)-L-serine]2}(4−) (CHEBI:143773) has functional parent N-(2,3-dihydroxybenzoyl)-L-seryl-[N-(C-5-[deoxy-β-D-glucosyl]-2,3-dihydroxybenzoyl)-L-serine]2 (CHEBI:143022) |
| Synonym | Source |
|---|---|
| salmochelin S2 | SUBMITTER |
| UniProt Name | Source |
|---|---|
| N-(2,3-dihydroxybenzoyl)-L-seryl-[N-(C-5-[deoxy-β-D-glucosyl]-2,3-dihydroxybenzoyl)-L-serine]2 | UniProt |
| Manual Xrefs | Databases |
|---|---|
| CPD-21582 | MetaCyc |
| Citations |
|---|