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CHEBI:200728 - Petrobactin disulfonate

Default Structure
ChEBI IDCHEBI:200728
ChEBI NamePetrobactin disulfonate
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC33H48N6O17S2
Net Charge0
Average Mass864.906
Monoisotopic Mass864.25174
SMILESO=C(C[C@](O)(CC(=O)NCCCNCCCNC(=O)c1ccc(O)c(O)c1S(=O)(=O)O)C(=O)O)NCCCCNCCCNC(=O)c1ccc(O)c(O)c1S(=O)(=O)O
InChIInChI=1S/C33H48N6O17S2/c40-22-8-6-20(28(26(22)44)57(51,52)53)30(46)38-16-4-12-34-10-1-2-14-36-24(42)18-33(50,32(48)49)19-25(43)37-15-3-11-35-13-5-17-39-31(47)21-7-9-23(41)27(45)29(21)58(54,55)56/h6-9,34-35,40-41,44-45,50H,1-5,10-19H2,(H,36,42)(H,37,43)(H,38,46)(H,39,47)(H,48,49)(H,51,52,53)(H,54,55,56)/t33-/m0/s1
InChIKeyINEBHVJGRUNOLI-XIFFEERXSA-N
Species of MetaboliteComponentSourceComments
Marinobacter nauticus (ncbitaxon:2743) - PubMed (19357970)
ChEBI Ontology
Outgoing Relation(s)
Petrobactin disulfonate (CHEBI:200728) is a organosulfur compound (CHEBI:33261)
Petrobactin disulfonate (CHEBI:200728) is a sulfonic acid derivative (CHEBI:33552)
IUPAC Name 
2-[2-[4-[3-[(3,4-dihydroxy-2-sulobenzoyl)amino]propylamino]butylamino]-2-oxoethyl]-4-[3-[3-[(3,4-dihydroxy-2-sulobenzoyl)amino]propylamino]propylamino]-2-hydroxy-4-oxobutanoic acid
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