ChemSpider 2D Image | (5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-Ammonio-2-carboxylatoethyl]sulfanyl}-5-hydroxy-7,9,11,14-icosatetraenoate | C23H36NO5S

(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-Ammonio-2-carboxylatoethyl]sulfanyl}-5-hydroxy-7,9,11,14-icosatetraenoate

  • Molecular FormulaC23H36NO5S
  • Average mass438.601 Da
  • Monoisotopic mass438.231964 Da
  • ChemSpider ID26330796

  • Charge - Charge

    Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-Ammonio-2-carboxylatoethyl]sulfanyl}-5-hydroxy-7,9,11,14-icosatetraenoat [German] [ACD/IUPAC Name]
(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-Ammonio-2-carboxylatoethyl]sulfanyl}-5-hydroxy-7,9,11,14-icosatetraenoate [ACD/IUPAC Name]
(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-Ammonio-2-carboxylatoéthyl]sulfanyl}-5-hydroxy-7,9,11,14-icosatétraénoate [French] [ACD/IUPAC Name]
7,9,11,14-Eicosatetraenoic acid, 6-[[(2R)-2-amino-2-carboxyethyl]thio]-5-hydroxy-, inner salt, ion(1-), (5S,6R,7E,9E,11Z,14Z)- [ACD/Index Name]
(5S,6R,7E,9E,11Z,14Z)-6-(cysteinium-S-yl)-5-hydroxyicosa-7,9,11,14-tetraenoic acid
(5S,6R,7E,9E,11Z,14Z)-6-(cysteinium-S-yl)-5-hydroxyicosa-7,9,11,14-tetraenoic acid; S-{(1R,2E,4E,6Z,9Z)-1-[(1S)-4-carboxy-1-hydroxybutyl]pentadeca-2,4,6,9-tetraen-1-yl}-L-cysteinium
Leukotriene E4
leukotriene E4 anion
leukotriene E4(1-)
S-{(1R,2E,4E,6Z,9Z)-1-[(1S)-4-carboxy-1-hydroxybutyl]pentadeca-2,4,6,9-tetraen-1-yl}-L-cysteinium
  • Miscellaneous

    • Chemical Class:

      The leukotriene anion that is the conjugate base of leukotriene E4 arising from deprotonation of the two carboxy groups and protonation of the cysteinyl alpha-ami; no group. ChEBI CHEBI:57462
      The leukotriene anion that is the conjugate base of leukotriene E4 arising from deprotonation of the two carboxy groups and protonation of the cysteinyl alpha-amino group. ChEBI CHEBI:57462

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

Density:
Boiling Point: 674.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.7 mmHg at 25°C
Enthalpy of Vaporization: 113.3±6.0 kJ/mol
Flash Point: 361.5±31.5 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 6
#H bond donors: 5
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 2
ACD/LogP: 5.65
ACD/LogD (pH 5.5): 1.49
ACD/BCF (pH 5.5): 1.37
ACD/KOC (pH 5.5): 5.46
ACD/LogD (pH 7.4): 1.13
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.40
Polar Surface Area: 153 Å2
Polarizability:
Surface Tension:
Molar Volume:

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