ChemSpider 2D Image | (5Z,9alpha,13E,15S)-9-({(2R)-2-{[(4S)-4-Ammonio-4-carboxylatobutanoyl]amino}-3-[(carboxylatomethyl)amino]-3-oxopropyl}sulfanyl)-15-hydroxy-11-oxoprosta-5,13-dien-1-oate | C30H45N3O10S

(5Z,9α,13E,15S)-9-({(2R)-2-{[(4S)-4-Ammonio-4-carboxylatobutanoyl]amino}-3-[(carboxylatomethyl)amino]-3-oxopropyl}sulfanyl)-15-hydroxy-11-oxoprosta-5,13-dien-1-oate

  • Molecular FormulaC30H45N3O10S
  • Average mass639.758 Da
  • Monoisotopic mass639.283691 Da
  • ChemSpider ID58827268

  • Charge - Charge

    Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(5Z,9α,13E,15S)-9-({(2R)-2-{[(4S)-4-Ammonio-4-carboxylatobutanoyl]amino}-3-[(carboxylatomethyl)amino]-3-oxopropyl}sulfanyl)-15-hydroxy-11-oxoprosta-5,13-dien-1-oat [German] [ACD/IUPAC Name]
(5Z,9α,13E,15S)-9-({(2R)-2-{[(4S)-4-Ammonio-4-carboxylatobutanoyl]amino}-3-[(carboxylatomethyl)amino]-3-oxopropyl}sulfanyl)-15-hydroxy-11-oxoprosta-5,13-dien-1-oate [ACD/IUPAC Name]
(5Z,9α,13E,15S)-9-({(2R)-2-{[(4S)-4-Ammonio-4-carboxylatobutanoyl]amino}-3-[(carboxylatométhyl)amino]-3-oxopropyl}sulfanyl)-15-hydroxy-11-oxoprosta-5,13-dién-1-oate [French] [ACD/IUPAC Name]
Glycine, L-γ-glutamyl-S-[(5Z,9α,13E,15S)-1,15-dihydroxy-1,11-dioxoprosta-5,13-dien-9-yl]-L-cysteinyl-, inner salt, ion(2-) [ACD/Index Name]
(5Z,9α,13E,15S)-9-({(2R)-2-{[(4S)-4-azaniumyl-4-carboxylatobutanoyl]amino}-3-[(carboxylatomethyl)amino]-3-oxopropyl}sulfanyl)-15-hydroxy-11-oxoprosta-5,13-dien-1-oate
(S)-PGJ2-S-glutathione conjugate(2-)
prostaglandin J2-S-(S)-glutathione
  • Miscellaneous

    • Chemical Class:

      A prostanoid anion obtained by deprotonation of the three carboxy groups and protonation of the glutamyl alpha-amino group of (S)-PGJ2-S; -glutathione conjugate; major species at pH 7.3. ChEBI CHEBI:133772
      A prostanoid anion obtained by deprotonation of the three carboxy groups and protonation of the glutamyl alpha-amino group of (S)-PGJ2-S-glutathione conjugate; major species at pH 7.3. ChEBI CHEBI:133772

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

Density:
Boiling Point: 973.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 160.9±6.0 kJ/mol
Flash Point: 542.8±34.3 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 13
#H bond donors: 8
#Freely Rotating Bonds: 23
#Rule of 5 Violations: 3
ACD/LogP: 1.85
ACD/LogD (pH 5.5): -3.02
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.41
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 269 Å2
Polarizability:
Surface Tension:
Molar Volume:

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