input word = C00029246

Metabolite InformationStructural formula
Name Yersiniabactin
Formula C21H27N3O4S3
Mw 481.11636856
CAS RN 152166-40-0
C_ID C00029246 ,
InChIKey JHYVWAMMAMCUIR-GXJONALONA-N
InChICode InChI=1S/C21H27N3O4S3/c1-20(2,18-24-21(3,10-31-18)19(27)28)15(26)12-8-30-17(22-12)13-9-29-16(23-13)11-6-4-5-7-14(11)25/h4-7,12-13,15,17,22,25-26H,8-10H2,1-3H3,(H,27,28)/t12-,13+,15+,17+,21+/m0/s1
SMILES [C@H]1(CS[C@@H](N1)[C@@H]1N=C(SC1)c1ccccc1O)[C@H](C(C1=N[C@](CS1)(C(=O)O)C)(C)C)O
Start Substs in Alk. Biosynthesis (Prediction) L-Asp
Organism
Kingdom Family Species Reference
BacteriaEnterobacteriaceaeYersinia enterocolitica Ref.
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