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Substance Name: Mycobactin S
RN: 26769-11-9
InChIKey: DQMISKWZRFJSGS-DCLNGJSXSA-N

Molecular Formula

  • C44-H69-N5-O10

Molecular Weight

  • 828.054
 
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Names and Synonyms

Name of Substance

  • Mycobactin S

Systematic Name

  • 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

Registry Numbers

CAS Registry Number

  • 26769-11-9

System Generated Number

  • 0026769119

Structure Descriptors

InChI

1S/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/h17-19,24,27-28,33,35-37,50,56-57H,3-16,20-23,25-26,29-32H2,1-2H3,(H,45,51)(H,46,53)/b28-17-/t33-,35-,36-,37-/m0/s1

InChIKey

DQMISKWZRFJSGS-DCLNGJSXSA-N

Smiles

C1(c2c(cccc2)O)=N[C@H](C(N[C@H](C(O[C@H](CC(N[C@@H]2C(N(CCCC2)O)=O)=O)C)=O)CCCCN(C(\C=C/CCCCCCCCCCCCCCC)=O)O)=O)CO1