ChemSpider 2D Image | KDO2-lipid A | C110H202N2O39P2

KDO2-lipid A

  • Molecular FormulaC110H202N2O39P2
  • Average mass2238.719 Da
  • Monoisotopic mass2237.335938 Da
  • ChemSpider ID9530351

  • defined stereocentres - 24 of 24 defined stereocentres

More details:

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

(6R)-3-Deoxy-6-[(1R)-1,2-dihydroxyethyl]-β-L-erythro-hex-2-ulopyranonosyl-(2->4)-(6R)-3-deoxy-6-[(1R)-1,2-dihydroxyethyl]-β-L-erythro-hex-2-ulopyranonosyl-(2->6)-2-deoxy-2-{[(3R)-3-(dodecanoylox ;y)tetradecanoyl]amino}-4-O-phosphono-3-O-[(3R)-3-(tetradecanoyloxy)tetradecanoyl]-β-D-glucopyranosyl-(1->6)-2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-1-O-phos 
phono-α-D-glucopyranose [ACD/IUPAC Name]
(6R)-3-Desoxy-6-[(1R)-1,2-dihydroxyethyl]-β-L-erythro-hex-2-ulopyranonosyl-(2->4)-(6R)-3-desoxy-6-[(1R)-1,2-dihydroxyethyl]-β-L-erythro-hex-2-ulopyranonosyl-(2->6)-2-desoxy-2-{[(3R)-3-(dodecanoy ;loxy)tetradecanoyl]amino}-4-O-phosphono-3-O-[(3R)-3-(tetradecanoyloxy)tetradecanoyl]-β-D-glucopyranosyl-(1->6)-2-desoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-1-O- 
phosphono-α-D-glucopyranose [German] [ACD/IUPAC Name]
(6R)-3-Désoxy-6-[(1R)-1,2-dihydroxyéthyl]-β-L-érythro-hex-2-ulopyranonosyl-(2->4)-(6R)-3-désoxy-6-[(1R)-1,2-dihydroxyéthyl]-β-L-érythro-hex-2-ulopyranonosyl-(2->6)-2-désoxy-2-{[(3R)-3-(dodecanoy ;loxy)tetradecanoyl]amino}-4-O-phosphono-3-O-[(3R)-3-(tetradecanoyloxy)tetradecanoyl]-β-D-glucopyranosyl-(1->6)-2-désoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-1-O- 
phosphono-α-D-glucopyranose [French] [ACD/IUPAC Name]
(Kdo)2-lipid A (E. coli)
123621-04-5 [RN]
KDO2-lipid A
α-D-Glucopyranose, O-3-deoxy-α-D-manno-2-octulopyranonosyl-(2->4)-O-3-deoxy-α-D-manno-2-octulopyranonosyl-(2->6)-O-2-deoxy-2-[[(3R)-1-oxo-3-[(1-oxododecyl)oxy]tetradecyl]amino]-3-O-[(3R)-1 -oxo-3-[(1-oxotetradecyl)oxy]tetradecyl]-4-O-phosphono-β-D-glucopyranosyl-(1->6)-2-deoxy-3-O-[(3R)-3-hydroxy-1-oxotetradecyl]-2-[[(3R)-3-hydroxy-1-oxotetradecyl]amino]-, 1-(dihydrogen phosphate) [ACD/Index Name]
(Kdo)2-lipid A
3-deoxy-α-D-manno-oct-2-ulopyranonosyl-(2->4)-3-deoxy-α-D-manno-oct-2-ulopyranonosyl-(2->6)-2-deoxy-2-[(3R)-3-(dodecanoyloxy)tetradecanamido]-4-O-phosphono-3-O-[(3R)-3-(tetradecanoyloxy)tetrad
3-deoxy-α-D-manno-oct-2-ulopyranonosyl-(2->4)-3-deoxy-α-D-manno-oct-2-ulopyranonosyl-(2->6)-2-deoxy-2-[(3R)-3-(dodecanoyloxy)tetradecanamido]-4-O-phosphono-3-O-[(3R)-3-(tetradecanoyloxy)tetradecanoyl]-β-D-glucopyranosyl-(1->6)-2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-[(3R)-3-hydroxytetradecanamido]-1-O-phosphono-α-D-glucopyranose
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.549
Molar Refractivity: 571.7±0.4 cm3
#H bond acceptors: 41
#H bond donors: 18
#Freely Rotating Bonds: 98
#Rule of 5 Violations: 4
ACD/LogP: 27.90
ACD/LogD (pH 5.5): 17.90
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 16.23
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1991546.88
Polar Surface Area: 658 Å2
Polarizability: 226.6±0.5 10-24cm3
Surface Tension: 62.1±5.0 dyne/cm
Molar Volume: 1797.1±5.0 cm3

Click to predict properties on the Chemicalize site


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