ChemSpider 2D Image | Glucosylgalactosyl hydroxylysine | C18H34N2O13

Glucosylgalactosyl hydroxylysine

  • Molecular FormulaC18H34N2O13
  • Average mass486.468 Da
  • Monoisotopic mass486.206085 Da
  • ChemSpider ID109059

  • defined stereocentres - 10 of 12 defined stereocentres

More details:

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

5-({2-O-[(3ξ)-α-D-ribo-Hexopyranosyl]-β-D-galactopyranosyl}oxy)-L-lysin [German] [ACD/IUPAC Name]
5-({2-O-[(3ξ)-α-D-ribo-Hexopyranosyl]-β-D-galactopyranosyl}oxy)-L-lysine [ACD/IUPAC Name]
5-({2-O-[(3ξ)-α-D-ribo-Hexopyranosyl]-β-D-galactopyranosyl}oxy)-L-lysine [French] [ACD/IUPAC Name]
Glucosylgalactosyl hydroxylysine
L-Lysine, 5-[[2-O-[(3ξ)-α-D-ribo-hexopyranosyl]-β-D-galactopyranosyl]oxy]- [ACD/Index Name]
(2S)-2,6-DIAMINO-5-[(2R,3R,4S,5R,6R)-4,5-DIHYDROXY-6-(HYDROXYMETHYL)-3-[(2R,3R,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXYOXAN-2-YL]OXYHEXANOIC ACID
(2S)-2,6-diamino-5-{[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}hexanoic acid
1,2α-Glucosylgalactosyl-O-hydroxylysine
2-O-a-D-Glucopyranosyl-O-b-D-galactopyranosylhydroxylysine
2-O-α-D-Glucopyranosyl-O-β-D-galactopyranosylhydroxylysine
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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: 1.6±0.1 g/cm3
Boiling Point: 842.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 139.3±6.0 kJ/mol
Flash Point: 463.4±34.3 °C
Index of Refraction: 1.632
Molar Refractivity: 107.7±0.4 cm3
#H bond acceptors: 15
#H bond donors: 12
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: -3.87
ACD/LogD (pH 5.5): -7.67
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -7.41
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 268 Å2
Polarizability: 42.7±0.5 10-24cm3
Surface Tension: 98.2±5.0 dyne/cm
Molar Volume: 301.7±5.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -6.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  785.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  348.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.16E-025  (Modified Grain method)
    Subcooled liquid VP: 3.04E-021 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -6.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.98E-034  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.943E-031 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -6.92  (KowWin est)
  Log Kaw used:  -31.545  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.625
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6180
   Biowin2 (Non-Linear Model)     :   0.0010
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.6227  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.4852  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9166
   Biowin6 (MITI Non-Linear Model):   0.0242
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.4705
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  4.05E-019 Pa (3.04E-021 mm Hg)
  Log Koa (Koawin est  ): 24.625
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.4E+012 
       Octanol/air (Koa) model:  1.04E+012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 222.1402 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.578 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -6.92 (estimated)

 Volatilization from Water:
    Henry LC:  6.98E-034 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.85E+030  hours   (7.709E+028 days)
    Half-Life from Model Lake : 2.018E+031  hours   (8.409E+029 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.26e-011       1.16         1000       
   Water     34.5            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 387 hr

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