EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:211827 - Agrobactin

Default Structure
ChEBI IDCHEBI:211827
ChEBI NameAgrobactin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC32H36N4O10
Net Charge0
Average Mass636.658
Monoisotopic Mass636.24314
SMILESC[C@H]1OC(c2cccc(O)c2O)=N[C@@H]1C(=O)N(CCCCNC(=O)c1cccc(O)c1O)CCCNC(=O)c1cccc(O)c1O
InChIInChI=1S/C32H36N4O10/c1-18-25(35-31(46-18)21-10-6-13-24(39)28(21)42)32(45)36(17-7-15-34-30(44)20-9-5-12-23(38)27(20)41)16-3-2-14-33-29(43)19-8-4-11-22(37)26(19)40/h4-6,8-13,18,25,37-42H,2-3,7,14-17H2,1H3,(H,33,43)(H,34,44)/t18-,25+/m1/s1
InChIKeyBWPMKVHHFNGYEN-CJAUYULYSA-N
Species of MetaboliteComponentSourceComments
Agrobacterium tumefaciens (ncbitaxon:358) - DOI (10.1021/ja00546a014)
ChEBI Ontology
Outgoing Relation(s)
Agrobactin (CHEBI:211827) is a salicylamides (CHEBI:53443)
IUPAC Name 
(4S,5R)-N-[4-[(2,3-dihydroxybenzoyl)amino]butyl]-N-[3-[(2,3-dihydroxybenzoyl)amino]propyl]-2-(2,3-dihydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxamide
Manual XrefsDatabases
20130128ChemSpider