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CHEBI:197657 - Petrobactin sulfonate

ChEBI IDCHEBI:197657
ChEBI NamePetrobactin sulfonate
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SubmitterMetaboLights
DownloadsMolfile
FormulaC33H48N6O14S
Net Charge0
Average Mass784.842
Monoisotopic Mass784.29492
SMILESO=C(C[C@](O)(CC(=O)NCCCNCCCNC(=O)c1ccc(O)c(O)c1)C(=O)O)NCCCCNCCCNC(=O)c1ccc(O)c(O)c1S(=O)(=O)O
InChIInChI=1S/C33H48N6O14S/c40-23-8-6-21(18-25(23)42)30(46)38-16-4-13-35-11-3-15-37-27(44)20-33(50,32(48)49)19-26(43)36-14-2-1-10-34-12-5-17-39-31(47)22-7-9-24(41)28(45)29(22)54(51,52)53/h6-9,18,34-35,40-42,45,50H,1-5,10-17,19-20H2,(H,36,43)(H,37,44)(H,38,46)(H,39,47)(H,48,49)(H,51,52,53)/t33-/m0/s1
InChIKeyKMZRMMARNMSLCX-XIFFEERXSA-N
Species of MetaboliteComponentSourceComments
Marinobacter nauticus (ncbitaxon:2743) - PubMed (15568785)
ChEBI Ontology
Outgoing Relation(s)
Petrobactin sulfonate (CHEBI:197657) is a organosulfur compound (CHEBI:33261)
Petrobactin sulfonate (CHEBI:197657) is a sulfonic acid derivative (CHEBI:33552)
IUPAC Name 
2-[2-[3-[3-[(3,4-dihydroxybenzoyl)amino]propylamino]propylamino]-2-oxoethyl]-4-[4-[3-[(3,4-dihydroxy-2-sulobenzoyl)amino]propylamino]butylamino]-2-hydroxy-4-oxobutanoic acid
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78434597ChemSpider