Mycobactin S

Molecular Formula: C₄₄H₆₉N₅O₁₀

InChI: InChI=1/C44H69N5O10/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28-40(52)48(56)29-22-21-26-36(46-41(53)37-32-58-42(47-37)34-24-18-19-27-38(34)50)44(55)59-33(2)31-39(51)45-35-25-20-23-30-49(57)43(35)54/h17-19,24,27-28,33,35-37,47,56-57H,3-16,20-23,25-26,29-32H2,1-2H3,(H,45,51)(H,46,53)/b28-17+,42-34+/f/h45-46H

InChIKey: InChIKey=ZELHSFCGRQNBNU-BELTWGMTDM
SMILES: CCCCCCCCCCCCCCCC=CC(=O)N(CCCCC(C(=O)OC(C)CC(=O)NC1CCCCN(C1=O)O)NC(=O)C2COC(=C3C=CC=CC3=O)N2)O

Names:
    C12216
    Mycobactin S
    1-[(1-hydroxy-2-oxo-azepan-3-yl)carbamoyl]propan-2-yl 6-[hydroxy-[(E)-octadec-2-enoyl]amino]-2-[[(2E)-2-(6-oxo-1-cyclohexa-2,4-dienylidene)1,3-oxazolidine-4-carbonyl]amino]hexanoate
    26769-11-9

Registries:
    PubChem CID 6536775
    PubChem ID 14361