ChemSpider 2D Image | 2'-alpha-mannosyl-L-tryptophan | C17H22N2O7

2'-α-mannosyl-L-tryptophan

  • Molecular FormulaC17H22N2O7
  • Average mass366.366 Da
  • Monoisotopic mass366.142700 Da
  • ChemSpider ID9157171

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(2S)-2-Amino-3-{2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]-1H-indol-3-yl}propanoic acid [ACD/IUPAC Name]
(2S)-2-Amino-3-{2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]-1H-indol-3-yl}propansäure [German] [ACD/IUPAC Name]
2'-α-mannosyl-L-tryptophan
2'-α-mannosyl-L-tryptophan zwitterion
Acide (2S)-2-amino-3-{2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxyméthyl)tétrahydro-2H-pyran-2-yl]-1H-indol-3-yl}propanoïque [French] [ACD/IUPAC Name]
D-Mannitol, 1-C-[3-[(2S)-2-amino-2-carboxyethyl]-1H-indol-2-yl]-1,5-anhydro-, (1R)- [ACD/Index Name]
(1R)-1,5-anhydro-1-{3-[(2S)-2-amino-2-carboxyethyl]-1H-indol-2-yl}-D-mannitol
(1R)-1,5-anhydro-1-{3-[(2S)-2-azaniumyl-2-carboxylatoethyl]-1H-indol-2-yl}-D-mannitol
(S)-2-Amino-3-(2-((2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)-1H-indol-3-yl)propanoic acid
180509-18-6 [RN]
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  • Miscellaneous

    • Chemical Class:

      A <element>C</element>-glycosyl compound that is <stereo>L</stereo>-tryptophan in which the hydrogen at position 2 on the indole protion has been replaced by an <stereo>alpha</stereo>-mannosyl residue . ChEBI CHEBI:133572, CHEBI:19232
      A C-glycosyl compound that is L-tryptophan in which the hydrogen at position 2 on the indole protion has been replaced by an alpha-mannosyl residue. ChEBI CHEBI:19232
      A C-glycosyl compound that is L-tryptophan in which the hydrogen at position 2 on the indole protion has been replaced by an alpha-mannosyl residue; . ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:19232
      An <stereo>L</stereo>-<locant>alpha</locant>-amino acid zwitterion that is 2'-<stereo>alpha</stereo>-mannosyl-<stereo>L</stereo>-tryptophan in which a proton has been transferred from the carboxy grou p to the amino group. It is the major species at pH 7.3. ChEBI CHEBI:133572, CHEBI:19232
      An L-alpha-amino acid zwitterion that is 2'-alpha-mannosyl-L-tryptophan in which a proton has been transferred from the carboxy grou; p to the amino group. It is the major species at pH 7.3. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:133572
      An L-alpha-amino acid zwitterion that is 2'-alpha-mannosyl-L-tryptophan in which a proton has been transferred from the carboxy group to the amino group. It is the major species at pH 7.3. ChEBI CHEBI:133572

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

Density: 1.6±0.1 g/cm3
Boiling Point: 714.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 109.6±3.0 kJ/mol
Flash Point: 385.8±32.9 °C
Index of Refraction: 1.721
Molar Refractivity: 91.6±0.3 cm3
#H bond acceptors: 9
#H bond donors: 8
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 0.21
ACD/LogD (pH 5.5): -2.29
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.29
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 169 Å2
Polarizability: 36.3±0.5 10-24cm3
Surface Tension: 87.0±3.0 dyne/cm
Molar Volume: 231.7±3.0 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) =  -2.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  670.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  331.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.07E-020  (Modified Grain method)
    Subcooled liquid VP: 3.22E-017 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):  9342
       log Kow used: -2.75 (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 :   7.89E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.521E-025 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.75  (KowWin est)
  Log Kaw used:  -23.491  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.741
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1419
   Biowin2 (Non-Linear Model)     :   0.7646
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3349  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1875  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4986
   Biowin6 (MITI Non-Linear Model):   0.0541
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0215
 Ready Biodegradability Prediction:   NO

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

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  4.29E-015 Pa (3.22E-017 mm Hg)
  Log Koa (Koawin est  ): 20.741
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.99E+008 
       Octanol/air (Koa) model:  1.35E+008 
   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 = 307.1707 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.071 Min
   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    :  10.22
      Log Koc:  1.009 

 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: -2.75 (estimated)

 Volatilization from Water:
    Henry LC:  7.89E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.42E+022  hours   (5.918E+020 days)
    Half-Life from Model Lake : 1.549E+023  hours   (6.456E+021 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       2.16e-007       0.836        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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