ChemSpider 2D Image | (2S)-2-[(13Z)-13-Docosenoyloxy]-3-hydroxypropyl (4Z,7Z,10Z,13Z,16Z,19Z)-4,7,10,13,16,19-docosahexaenoate | C47H78O5

(2S)-2-[(13Z)-13-Docosenoyloxy]-3-hydroxypropyl (4Z,7Z,10Z,13Z,16Z,19Z)-4,7,10,13,16,19-docosahexaenoate

  • Molecular FormulaC47H78O5
  • Average mass723.119 Da
  • Monoisotopic mass722.584900 Da
  • ChemSpider ID24766442

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-2-[(13Z)-13-Docosenoyloxy]-3-hydroxypropyl (4Z,7Z,10Z,13Z,16Z,19Z)-4,7,10,13,16,19-docosahexaenoate [ACD/IUPAC Name]
(2S)-2-[(13Z)-13-Docosenoyloxy]-3-hydroxypropyl-(4Z,7Z,10Z,13Z,16Z,19Z)-4,7,10,13,16,19-docosahexaenoat [German] [ACD/IUPAC Name]
(4Z,7Z,10Z,13Z,16Z,19Z)-4,7,10,13,16,19-Docosahexaénoate de (2S)-2-[(13Z)-13-docosenoyloxy]-3-hydroxypropyle [French] [ACD/IUPAC Name]
4,7,10,13,16,19-Docosahexaenoic acid, (2S)-3-hydroxy-2-[[(13Z)-1-oxo-13-docosen-1-yl]oxy]propyl ester, (4Z,7Z,10Z,13Z,16Z,19Z)- [ACD/Index Name]
(2S)-2-[(13Z)-docos-13-enoyloxy]-3-hydroxypropyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
1-Docosahexaenoyl-2-erucoyl-sn-glycerol
DAG(22:6/22:1)
DAG(22:6n3/22:1n9)
DAG(22:6w3/22:1w9)
DAG(44:7)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

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

Density: 0.9±0.1 g/cm3
Boiling Point: 744.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.6 mmHg at 25°C
Enthalpy of Vaporization: 123.8±6.0 kJ/mol
Flash Point: 200.1±26.4 °C
Index of Refraction: 1.501
Molar Refractivity: 225.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 39
#Rule of 5 Violations: 2
ACD/LogP: 16.64
ACD/LogD (pH 5.5): 14.03
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 14.03
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 73 Å2
Polarizability: 89.3±0.5 10-24cm3
Surface Tension: 36.3±3.0 dyne/cm
Molar Volume: 764.5±3.0 cm3

Click to predict properties on the Chemicalize site


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