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+/t33-,35-,36-,37-/m0/s1/f/h45-46H

InChIKey: InChIKey=ZELHSFCGRQNBNU-STHCLQDCDC
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:
    L-Lysine, N2-((4,5-dihydro-2-(2-hydroxyphenyl)-4-oxazolyl)carbonyl)-N6-hydroxy-N6-(1-oxo-2-octadecenyl)-, 3-((hexahydro-1-hydroxy-2-oxo-1H-azepin-3-yl)amino)-1-methyl-3-oxopropyl ester, stereoisomer
    Mycobactin S
    26769-11-9
    26769-21-1
    34612-63-0
    [(2S)-1-[[(3S)-1-hydroxy-2-oxo-azepan-3-yl]carbamoyl]propan-2-yl] (2S)-6-[hydroxy-[(Z)-octadec-2-enoyl]amino]-2-[[(2E,4S)-2-(6-oxo-1-cyclohexa-2,4-dienylidene)1,3-oxazolidine-4-carbonyl]amino]hexanoate

Registries:
    PubChem CID 6436224
    PubChem ID 215192