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Search term: L-polyhomomethionine (Found by synonym)

ChemSpider 2D Image | L-homomethionine | C6H13NO2S

L-homomethionine

  • Molecular FormulaC6H13NO2S
  • Average mass163.238 Da
  • Monoisotopic mass163.066696 Da
  • ChemSpider ID8505080
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

5-(Methylsulfanyl)-L-norvalin [German] [ACD/IUPAC Name]
5-(Methylsulfanyl)-L-norvaline [ACD/IUPAC Name]
5-(Méthylsulfanyl)-L-norvaline [French] [ACD/IUPAC Name]
L-homomethionine
L-Norvaline, 5-(methylthio)- [ACD/Index Name]
(2S)-2-amino-5-(methylsulfanyl)pentanoic acid
(2S)-2-amino-5-(methylsulfanyl)pentanoic acid; 5-(methylsulfanyl)-L-norvaline
25148-30-5 [RN]
an L-polyhomomethionine
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  • Miscellaneous
    • Chemical Class:

      A class of sulfur-containing amino acids consisting of homologues of methionine where there is a minimum of four methylene groups between the <stereo>alpha</stereo>-carbon and sulfur atoms. ChEBI CHEBI:134631, CHEBI:136997, CHEBI:50708
      An <stereo>L</stereo>-<locant>alpha</locant>-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of any <stereo>L</stereo>-polyhomomethionine; major species at p H 7.3. ChEBI CHEBI:134631, CHEBI:136997, CHEBI:50708
    • Compound Source:

      Arabidopsis halleri PlantCyc HOMOMETHIONINE
      Arabidopsis lyrata PlantCyc HOMOMETHIONINE
      Arabidopsis thaliana col PlantCyc HOMOMETHIONINE
      Boechera stricta PlantCyc HOMOMETHIONINE
      Brassica napus PlantCyc HOMOMETHIONINE
      Brassica oleracea var. capitata PlantCyc HOMOMETHIONINE
      Brassica oleracea var. oleracea PlantCyc HOMOMETHIONINE
      Brassica rapa FPsc PlantCyc HOMOMETHIONINE
      Brassica rapa subsp. pekinensis PlantCyc HOMOMETHIONINE
      Capsella grandiflora PlantCyc HOMOMETHIONINE
      Capsella rubella PlantCyc HOMOMETHIONINE
      Carica papaya PlantCyc HOMOMETHIONINE
      Eutrema salsugineum PlantCyc HOMOMETHIONINE
      glucosinolate biosynthesis from homomethionine PlantCyc HOMOMETHIONINE
      L-homomethionine + 2 a reduced [NADPH-hemoprotein reductase] + 2 oxygen -> (E)-4-(methylsulfanyl)butanal oxime + CO2 + 2 an oxidized [NADPH-hemoprotein reductase] + 3 H2O PlantCyc HOMOMETHIONINE
      L-homomethionine biosynthesis PlantCyc HOMOMETHIONINE
      Linum usitatissimum PlantCyc HOMOMETHIONINE
      Thellungiella parvula PlantCyc HOMOMETHIONINE
    • Bio Activity:

      5-(methylthio)-2-oxopentanoate + a proteinogenic amino acid <--> L-homomethionine + a 2-oxo carboxylate PlantCyc HOMOMETHIONINE
      L-homomethionine + 2 a reduced [NADPH-hemoprotein reductase] + 2 oxygen -> (E)-4-(methylsulfanyl)butanal oxime + CO2 + 2 an oxidized [NADPH-hemoprotein reductase] + 3 H2O PlantCyc HOMOMETHIONINE
      L-homomethionine + a reduced [NADPH-hemoprotein reductase] + oxygen -> N-hydroxyhomomethionine + an oxidized [NADPH-hemoprotein reductase] + H2O + H+ PlantCyc HOMOMETHIONINE

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 295.6±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 58.9±6.0 kJ/mol
Flash Point: 132.6±25.9 °C
Index of Refraction: 1.524
Molar Refractivity: 42.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.51
ACD/LogD (pH 5.5): -1.66
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.66
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 89 Å2
Polarizability: 17.0±0.5 10-24cm3
Surface Tension: 48.3±3.0 dyne/cm
Molar Volume: 140.2±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) =  -1.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  376.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.08E-007  (Modified Grain method)
    Subcooled liquid VP: 3.08E-005 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):  2.463e+004
       log Kow used: -1.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15868 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 :   2.81E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.814E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.92  (KowWin est)
  Log Kaw used:  -8.940  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.020
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8964
   Biowin2 (Non-Linear Model)     :   0.9201
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2275  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0411  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5389
   Biowin6 (MITI Non-Linear Model):   0.4679
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0327
 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):  0.00411 Pa (3.08E-005 mm Hg)
  Log Koa (Koawin est  ): 7.020
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000731 
       Octanol/air (Koa) model:  2.57E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0257 
       Mackay model           :  0.0552 
       Octanol/air (Koa) model:  0.000206 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.7114 E-12 cm3/molecule-sec
      Half-Life =     0.203 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.435 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0405 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  17.26
      Log Koc:  1.237 

 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: -1.92 (estimated)

 Volatilization from Water:
    Henry LC:  2.81E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.662E+007  hours   (1.109E+006 days)
    Half-Life from Model Lake : 2.904E+008  hours   (1.21E+007 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       0.00069         4.87         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0714          3.24e+003    0          
     Persistence Time: 579 hr




                    

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