ChemSpider 2D Image | Vibriobactin | C35H39N5O11

Vibriobactin

  • Molecular FormulaC35H39N5O11
  • Average mass705.711 Da
  • Monoisotopic mass705.264587 Da
  • ChemSpider ID26333225

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(4S,5R)-N-{3-[(2,3-Dihydroxybenzoyl)amino]propyl}-2-(2,3-dihydroxyphenyl)-N-[3-({[(4R,5S)-2-(2,3-dihydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]carbonyl}amino)propyl]-5-methyl-4,5-dihydro-1,3-o xazol-4-carboxamid [German] [ACD/IUPAC Name]
(4S,5R)-N-{3-[(2,3-Dihydroxybenzoyl)amino]propyl}-2-(2,3-dihydroxyphenyl)-N-[3-({[(4R,5S)-2-(2,3-dihydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]carbonyl}amino)propyl]-5-methyl-4,5-dihydro-1,3-o xazole-4-carboxamide [ACD/IUPAC Name]
(4S,5R)-N-{3-[(2,3-Dihydroxybenzoyl)amino]propyl}-2-(2,3-dihydroxyphényl)-N-[3-({[(4R,5S)-2-(2,3-dihydroxyphényl)-5-méthyl-4,5-dihydro-1,3-oxazol-4-yl]carbonyl}amino)propyl]-5-méthyl-4,5-dihydro-1,3-o xazole-4-carboxamide [French] [ACD/IUPAC Name]
4-Oxazolecarboxamide, N-[3-[(2,3-dihydroxybenzoyl)amino]propyl]-2-(2,3-dihydroxyphenyl)-N-[3-[[[(4R,5S)-2-(2,3-dihydroxyphenyl)-4,5-dihydro-5-methyl-4-oxazolyl]carbonyl]amino]propyl]-4,5-dihydro-5-met hyl-, (4S,5R)- [ACD/Index Name]
Vibriobactin
(4S,5R)-N-{3-[(2,3-dihydroxybenzoyl)amino]propyl}-2-(2,3-dihydroxyphenyl)-N-[3-({[(4R,5S)-2-(2,3-dihydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]carbonyl}amino)propyl]-5-methyl-4,5-dihydro-1,3-o
(4S,5R)-N-{3-[(2,3-dihydroxybenzoyl)amino]propyl}-2-(2,3-dihydroxyphenyl)-N-[3-({[(4R,5S)-2-(2,3-dihydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]carbonyl}amino)propyl]-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxamide
88217-23-6 [RN]
xazole-4-carboxamide
  • Miscellaneous

    • Chemical Class:

      A catecholate siderophore produced exclusively by <ital>Vibrio cholerae</ital>. It contains three molecules of 2,3-dihydroxybenzoate linked either directly or through <stereo>L</stereo>-threonine resi dues to the polyamine norspermidine. ChEBI CHEBI:9973
      A catecholate siderophore produced exclusively by Vibrio cholerae. It contains three molecules of 2,3-dihydroxybenzoate linked either directly or through L-threonine resi; dues to the polyamine norspe rmidine. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:9973
      A catecholate siderophore produced exclusively by Vibrio cholerae. It contains three molecules of 2,3-dihydroxybenzoate linked either directly or through L-threonine residues to the polyamine norsperm idine. ChEBI CHEBI:9973

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point: 1033.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 156.3±3.0 kJ/mol
Flash Point: 578.8±34.3 °C
Index of Refraction: 1.682
Molar Refractivity: 177.4±0.5 cm3
#H bond acceptors: 16
#H bond donors: 8
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 3
ACD/LogP: 1.47
ACD/LogD (pH 5.5): 1.22
ACD/BCF (pH 5.5): 4.93
ACD/KOC (pH 5.5): 108.90
ACD/LogD (pH 7.4): 1.15
ACD/BCF (pH 7.4): 4.25
ACD/KOC (pH 7.4): 93.87
Polar Surface Area: 243 Å2
Polarizability: 70.3±0.5 10-24cm3
Surface Tension: 63.0±7.0 dyne/cm
Molar Volume: 468.2±7.0 cm3

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