ChemSpider 2D Image | (5S,6R,7E,9E,11Z)-6-({(2R)-2-{[(4S)-4-Ammonio-4-carboxylatobutanoyl]amino}-3-[(carboxylatomethyl)amino]-3-oxopropyl}sulfanyl)-5-hydroxy-7,9,11-icosatrienoate | C30H47N3O9S

(5S,6R,7E,9E,11Z)-6-({(2R)-2-{[(4S)-4-Ammonio-4-carboxylatobutanoyl]amino}-3-[(carboxylatomethyl)amino]-3-oxopropyl}sulfanyl)-5-hydroxy-7,9,11-icosatrienoate

  • Molecular FormulaC30H47N3O9S
  • Average mass625.775 Da
  • Monoisotopic mass625.304382 Da
  • ChemSpider ID58827247

  • Charge - Charge

    Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(5S,6R,7E,9E,11Z)-6-({(2R)-2-{[(4S)-4-Ammonio-4-carboxylatobutanoyl]amino}-3-[(carboxylatomethyl)amino]-3-oxopropyl}sulfanyl)-5-hydroxy-7,9,11-icosatrienoat [German] [ACD/IUPAC Name]
(5S,6R,7E,9E,11Z)-6-({(2R)-2-{[(4S)-4-Ammonio-4-carboxylatobutanoyl]amino}-3-[(carboxylatomethyl)amino]-3-oxopropyl}sulfanyl)-5-hydroxy-7,9,11-icosatrienoate [ACD/IUPAC Name]
(5S,6R,7E,9E,11Z)-6-({(2R)-2-{[(4S)-4-Ammonio-4-carboxylatobutanoyl]amino}-3-[(carboxylatométhyl)amino]-3-oxopropyl}sulfanyl)-5-hydroxy-7,9,11-icosatriénoate [French] [ACD/IUPAC Name]
Glycine, L-γ-glutamyl-S-[(1R,2E,4E,6Z)-1-[(1S)-4-carboxy-1-hydroxybutyl]-2,4,6-pentadecatrien-1-yl]-L-cysteinyl-, inner salt, ion(2-) [ACD/Index Name]
(5S,6R,7E,9E,11Z)-6-({(2R)-2-{[(4S)-4-azaniumyl-4-carboxylatobutanoyl]amino}-3-[(carboxylatomethyl)amino]-3-oxopropyl}sulfanyl)-5-hydroxyicosa-7,9,11-trienoate
leukotriene C3(2-)
LTC3(2-)
  • Miscellaneous

    • Chemical Class:

      A leukotriene anion obtained by deprotonation of the three carboxy groups and protonation of the glutamyl alpha-amino group of leukotriene C3; major species at pH 7.3. ChEBI CHEBI:133597
      A leukotriene anion obtained by deprotonation of the three carboxy groups and protonation of the glutamyl alpha-amino group of leukotriene C3; major species at pH; 7.3. ChEBI CHEBI:133597

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

Density:
Boiling Point: 959.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 158.4±6.0 kJ/mol
Flash Point: 533.9±34.3 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 12
#H bond donors: 8
#Freely Rotating Bonds: 26
#Rule of 5 Violations: 3
ACD/LogP: 4.87
ACD/LogD (pH 5.5): -0.54
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.89
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 252 Å2
Polarizability:
Surface Tension:
Molar Volume:

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