ChemSpider 2D Image | (6R)-3-Deoxy-6-[(1R)-2-({(6R)-3-deoxy-6-[(1R)-1,2-dihydroxyethyl]-beta-L-erythro-hex-2-ulopyranonosyl}oxy)-1-hydroxyethyl]-beta-L-erythro-hex-2-ulopyranonosyl-(2->4)-(6R)-3-deoxy-6-[(1R)-1,2-dihydroxy
ethyl]-beta-L-erythro-hex-2-ulopyranonosyl-(2->6)-2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-4-O-phosphonato-beta-D-glucopyranosyl-(1->6)-2-deoxy-3-O-[(3R)-3-hydr
oxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-1-O-phosphonato-alpha-D-glucopyranosato(2-) | C92H159N2O44P2

(6R)-3-Deoxy-6-[(1R)-2-({(6R)-3-deoxy-6-[(1R)-1,2-dihydroxyethyl]-β-L-erythro-hex-2-ulopyranonosyl}oxy)-1-hydroxyethyl]-β-L-erythro-hex-2-ulopyranonosyl-(2->4)-(6R)-3-deoxy-6-[(1R)-1,2-dihydroxy ethyl]-β-L-erythro-hex-2-ulopyranonosyl-(2->6)-2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-4-O-phosphonato-β-D-glucopyranosyl-(1->6)-2-deoxy-3-O-[(3R)-3-hydr oxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-1-O-phosphonato-α-D-glucopyranosato(2-)

  • Molecular FormulaC92H159N2O44P2
  • Average mass2059.185 Da
  • Monoisotopic mass2057.978027 Da
  • ChemSpider ID58145481
  • Charge - Charge

    defined stereocentres - 29 of 29 defined stereocentres


More details:






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

α-D-Glucopyranosato(7-), O-3-deoxy-α-D-manno-2-octulopyranonosyl-(2->8)-O-3-deoxy-α-D-manno-2-octulopyranonosyl-(2->4)-O-3-deoxy-α-D-manno-2-octulopyranonosyl-(2->;6)-O-2-deoxy-3-O-[(3R )-3-hydroxy-1-oxotetradecyl]-2-[[(3R)-3-hydroxy-1-oxotetradecyl]amino]-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), ion(7-) [ACD/Index Name]
missing
α-Kdo-(2->8)-α-Kdo-(2->4)-α-Kdo-(2->6)-lipid IVA
α-Kdo-(2->8)-α-Kdo-(2->4)-α-Kdo-(2->6)-lipid IVA (E. coli)
α-Kdo-(2->8)-α-Kdo-(2->4)-α-Kdo-(2->6)-lipid IVA(7-)
  • Miscellaneous
    • Chemical Class:

      A lipid IVA oxoanion obtained by deprotonation of the phospho and carboxy groups of alpha-Kdo-(2->8)-alpha-Kdo-(2->4)-alpha-Kdo-(2->6)-lipid IVA; major species at pH 7.3. ChEBI CHEBI:86234
      A lipid IVA oxoanion obtained by deprotonation of the phospho and carboxy groups of alpha-Kdo-(2right8)-alpha-Kdo-(2right4)-alpha-Kdo-(2right6)-lipid IVA; major species at pH 7.3. ChEBI CHEBI:86234

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 46
#H bond donors: 24
#Freely Rotating Bonds: 77
#Rule of 5 Violations: 4
ACD/LogP: 14.67
ACD/LogD (pH 5.5): 2.91
ACD/BCF (pH 5.5): 1.21
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.24
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 782 Å2
Polarizability:
Surface Tension:
Molar Volume:

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