ChemSpider 2D Image | (6Z,9Z,12Z,21R,27S)-24,27,30,30-Tetrahydroxy-24,30-dioxido-18-oxo-19,23,25,29-tetraoxa-24lambda~5~,30lambda~5~-diphosphatriaconta-6,9,12-trien-21-yl (4Z,7Z,10Z,13Z,16Z,19Z)-4,7,10,13,16,19-docosahexae noate | C46H74O13P2

(6Z,9Z,12Z,21R,27S)-24,27,30,30-Tetrahydroxy-24,30-dioxido-18-oxo-19,23,25,29-tetraoxa-24λ5,30λ5-diphosphatriaconta-6,9,12-trien-21-yl (4Z,7Z,10Z,13Z,16Z,19Z)-4,7,10,13,16,19-docosahexae noate

  • Molecular FormulaC46H74O13P2
  • Average mass897.019 Da
  • Monoisotopic mass896.460449 Da
  • ChemSpider ID35032753

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(4Z,7Z,10Z,13Z,16Z,19Z)-4,7,10,13,16,19-Docosahexaénoate de (6Z,9Z,12Z,21R,27S)-24,27,30,30-tétrahydroxy-18-oxo-24,30-dioxydo-19,23,25,29-tétraoxa-24λ5,30λ5-diphosphatriaconta-6,9,12-tri 
én-21-yle [French] [ACD/IUPAC Name]
(6Z,9Z,12Z,21R,27S)-24,27,30,30-Tetrahydroxy-24,30-dioxido-18-oxo-19,23,25,29-tetraoxa-24λ5,30λ5-diphosphatriaconta-6,9,12-trien-21-yl (4Z,7Z,10Z,13Z,16Z,19Z)-4,7,10,13,16,19-docosahexae noate [ACD/IUPAC Name]
(6Z,9Z,12Z,21R,27S)-24,27,30,30-Tetrahydroxy-24,30-dioxido-18-oxo-19,23,25,29-tetraoxa-24λ5,30λ5-diphosphatriaconta-6,9,12-trien-21-yl-(4Z,7Z,10Z,13Z,16Z,19Z)-4,7,10,13,16,19-docosahexae noat [German] [ACD/IUPAC Name]
4,7,10,13,16,19-Docosahexaenoic acid, (1R)-2-[[hydroxy[(2S)-2-hydroxy-3-(phosphonooxy)propoxy]phosphinyl]oxy]-1-[[[(6Z,9Z,12Z)-1-oxo-6,9,12-octadecatrien-1-yl]oxy]methyl]ethyl ester, (4Z,7Z,10Z,13Z,16 Z,19Z)- [ACD/Index Name]
(2S)-3-{[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propoxy(hydroxy)phosphoryl]oxy}-2-hydroxypropoxyphosphonic acid
[(2S)-3-({[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy]phosphonic acid
1-g-Linolenoyl-2-docosahexaenoyl-sn-glycero-3-phospho-(1'-sn-glycerol-3'-phosphate)
1-γ-Linolenoyl-2-docosahexaenoyl-sn-glycero-3-phospho-(1'-sn-glycerol-3'-phosphate)
3-Sn-phosphatidyl-1'-sn-glycerol 3'-phosphoric acid
PGP(18:3(6Z,9Z,12Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
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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: 1.1±0.1 g/cm3
Boiling Point: 893.1±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 147.4±6.0 kJ/mol
Flash Point: 493.9±37.1 °C
Index of Refraction: 1.526
Molar Refractivity: 244.3±0.3 cm3
#H bond acceptors: 13
#H bond donors: 4
#Freely Rotating Bonds: 41
#Rule of 5 Violations: 3
ACD/LogP: 11.54
ACD/LogD (pH 5.5): 3.78
ACD/BCF (pH 5.5): 35.28
ACD/KOC (pH 5.5): 22.59
ACD/LogD (pH 7.4): 3.05
ACD/BCF (pH 7.4): 6.62
ACD/KOC (pH 7.4): 4.24
Polar Surface Area: 215 Å2
Polarizability: 96.8±0.5 10-24cm3
Surface Tension: 45.1±3.0 dyne/cm
Molar Volume: 795.5±3.0 cm3

Click to predict properties on the Chemicalize site


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