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Search term: 9585549 (Found by CSID)
ChemSpider 2D Image | citrafungin A | C28H40O13

citrafungin A

  • Molecular FormulaC28H40O13
  • Average mass584.609 Da
  • Monoisotopic mass584.246887 Da
  • ChemSpider ID9585549

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres

More details:

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3-Carboxy-2-O-[(3R)-3-carboxy-3-hydroxy-3-{(3R,5R)-2-oxo-5-[(1E,5Z)-1,5-tetradecadien-1-yl]tetrahydro-3-furanyl}propanoyl]-3,4-dideoxy-L-threo-pentaric acid [ACD/IUPAC Name]
3-Carboxy-2-O-[(3R)-3-carboxy-3-hydroxy-3-{(3R,5R)-2-oxo-5-[(1E,5Z)-1,5-tetradecadien-1-yl]tetrahydro-3-furanyl}propanoyl]-3,4-didesoxy-L-threo-pentarsäure [German] [ACD/IUPAC Name]
Acide 3-carboxy-2-O-[(3R)-3-carboxy-3-hydroxy-3-{(3R,5R)-2-oxo-5-[(1E,5Z)-1,5-tétradécadién-1-yl]tétrahydro-3-furanyl}propanoyl]-3,4-didésoxy-L-thréo-pentarique [French] [ACD/IUPAC Name]
citrafungin A
L-threo-Pentaric acid, 3-carboxy-2-O-[(3R)-3-carboxy-3-hydroxy-1-oxo-3-[(3R,5R)-tetrahydro-2-oxo-5-[(1E,5Z)-1,5-tetradecadien-1-yl]-3-furanyl]propyl]-3,4-dideoxy- [ACD/Index Name]
3-carboxy-2-O-[(3R)-3-carboxy-3-hydroxy-3-{(3R,5R)-2-oxo-5-[(1E,5Z)-tetradeca-1,5-dien-1-yl]tetrahydrofuran-3-yl}propanoyl]-3,4-dideoxy-L-threo-pentaric acid
  • Miscellaneous

    • Chemical Class:

      A carboxylic ester obtained by the formal condensation of 4-carboxy group of (2<stereo>R</stereo>)-2-hydroxy-2-{(3<stereo>R</stereo>,5<stereo>R</stereo>)-2-oxo-5-[(1<stereo>E</stereo>,5<stereo>Z</ster eo>)-tetradeca-1,5-dien-1-yl]tetrahydrofuran-3-yl}butanedioic acid with the hydroxy group of 3-carboxy-2,3-dideoxy-<stereo>L</stereo>-<stereo>threo</stereo>-pentaric acid. It is a fungal metabolite th at acts as an inhibitor of geranylgeranyltransferase type I(GGTase I) of pathogenic fungal species. ChEBI CHEBI:65635
      A carboxylic ester obtained by the formal condensation of 4-carboxy group of (2R)-2-hydroxy-2-{(3R,5R)-2-oxo-5-[(1E,5Z)-tetradeca-1,5-dien-1-yl]tetrahydrofuran-3-yl}butanedioic acid with the hydroxy g roup of 3-carboxy-2,3-dideoxy-L-threo-pentaric acid. It is a fungal metabolite that acts as an inhibitor of geranylgeranyltransferase type I(GGTase I) of pathogenic fungal species. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:65635, CHEBI:65635

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

Density: 1.4±0.1 g/cm3
Boiling Point: 781.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.1 mmHg at 25°C
Enthalpy of Vaporization: 129.6±6.0 kJ/mol
Flash Point: 249.3±26.4 °C
Index of Refraction: 1.572
Molar Refractivity: 142.4±0.3 cm3
#H bond acceptors: 13
#H bond donors: 5
#Freely Rotating Bonds: 22
#Rule of 5 Violations: 4
ACD/LogP: 5.42
ACD/LogD (pH 5.5): -1.81
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.51
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 222 Å2
Polarizability: 56.5±0.5 10-24cm3
Surface Tension: 67.9±3.0 dyne/cm
Molar Volume: 432.9±3.0 cm3

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