Bacillibactin

CAS Registry Number®

95536-41-7
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CAS Name

Bacillibactin

Molecular Formula

C39H42N6O18

Molecular Mass

882.78

Cite this Page

Bacillibactin.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=95536-41-7 (retrieved 2024-03-28) (CAS RN: 95536-41-7).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C39H42N6O18/c1-16-28(43-25(49)13-40-34(55)19-7-4-10-22(46)31(19)52)37(58)62-18(3)30(45-27(51)15-42-36(57)21-9-6-12-24(48)33(21)54)39(60)63-17(2)29(38(59)61-16)44-26(50)14-41-35(56)20-8-5-11-23(47)32(20)53/h4-12,16-18,28-30,46-48,52-54H,13-15H2,1-3H3,(H,40,55)(H,41,56)(H,42,57)(H,43,49)(H,44,50)(H,45,51)/t16-,17-,18-,28+,29+,30+/m1/s1

InChIKey

InChIKey=RCQTVEFBFUNTGM-BDVHUIKKSA-N

SMILES

N(C(CNC(=O)C1=C(O)C(O)=CC=C1)=O)[C@H]2[C@@H](C)OC(=O)[C@@H](NC(CNC(=O)C3=C(O)C(O)=CC=C3)=O)[C@@H](C)OC(=O)[C@@H](NC(CNC(=O)C4=C(O)C(O)=CC=C4)=O)[C@@H](C)OC2=O

Canonical SMILES

O=C(NCC(=O)NC1C(=O)OC(C)C(NC(=O)CNC(=O)C=2C=CC=C(O)C2O)C(=O)OC(C)C(NC(=O)CNC(=O)C=3C=CC=C(O)C3O)C(=O)OC1C)C=4C=CC=C(O)C4O

Other Names for this Substance

  • L-Threonine, N-(2,3-dihydroxybenzoyl)glycyl-, trimol. (2→2′),(2′→2′′),(2′′→2)-trilactone
  • Corynebactin
  • Bacillibactin

Deleted or Replaced CAS Registry Numbers

349489-81-2

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