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CHEBI:207924 - Apo-heterobactin S2

ChEBI IDCHEBI:207924
ChEBI NameApo-heterobactin S2
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC28H35N7O12S
Net Charge0
Average Mass693.692
Monoisotopic Mass693.20644
SMILESCS(=O)(=O)c1ccc(C(=O)N[C@H](CCCN=C(N)NC(=O)c2cccc(O)c2O)C(=O)NCC(=O)N[C@H]2CCCN(O)C2=O)c(O)c1O
InChIInChI=1S/C28H35N7O12S/c1-48(46,47)19-10-9-15(22(39)23(19)40)24(41)33-16(26(43)31-13-20(37)32-17-7-4-12-35(45)27(17)44)6-3-11-30-28(29)34-25(42)14-5-2-8-18(36)21(14)38/h2,5,8-10,16-17,36,38-40,45H,3-4,6-7,11-13H2,1H3,(H,31,43)(H,32,37)(H,33,41)(H3,29,30,34,42)/t16-,17+/m1/s1
InChIKeyPWKIBNJRODWPRK-SJORKVTESA-N
Species of MetaboliteComponentSourceComments
Rhodococcus erythropolis PR4 (ncbitaxon:234621) - PubMed (24274668)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Apo-heterobactin S2 (CHEBI:207924) is a peptide (CHEBI:16670)
IUPAC Name 
N-[(2R)-5-[[amino-[(2,3-dihydroxybenzoyl)amino]methylidene]amino]-1-[[2-[[(3S)-1-hydroxy-2-oxopiperidin-3-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]-2,3-dihydroxy-4-methylsulonylbenzamide
Manual XrefsDatabases
78439834ChemSpider