ChemSpider 2D Image | (3beta)-Cholest-5-en-3-ol | C27H46O

(3β)-Cholest-5-en-3-ol

  • Molecular FormulaC27H46O
  • Average mass386.654 Da
  • Monoisotopic mass386.354858 Da
  • ChemSpider ID4937803
  • defined stereocentres - 1 of 8 defined stereocentres


More details:






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

(3β)-Cholest-5-en-3-ol [ACD/IUPAC Name]
(3β)-Cholest-5-en-3-ol [German] [ACD/IUPAC Name]
(3β)-Cholest-5-én-3-ol [French] [ACD/IUPAC Name]
Cholest-5-en-3-ol, (3β)- [ACD/Index Name]
(-)-Cholesterol
Cholest-5-en-3-ol (3β)-
Cholesterol [JAN] [USAN] [Wiki]

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

DivK1c_006609 [DBID]
KBio1_001553 [DBID]
SpecPlus_000513 [DBID]
  • Gas Chromatography
    • Retention Index (Kovats):

      3020 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1.2 m; Column type: Packed; Start T: 230 C; CAS no: 57885; Active phase: SE-30; Carrier gas: N2; Data type: Kovats RI; Authors: Keiser, L.S.; Retunskii, V.N.; Yazlovetskii, I.G., Gas chromatographic identification of sterols in insects. Estimation of retention data reproducibility, Zh. Anal. Khim., 45, 1990, 1767-1773., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1.2 m; Column type: Packed; Start T: 230 C; CAS no: 57885; Active phase: SE-30; Carrier gas: N2; Data type: Kovats RI; Authors: Keiser, L.S.; Yazlovetsky, I.G.; Retunsky, V.N., Gas-chromatographic indentification of sterols in insects with the use of two-dimentional three-phase diagrams plotted on the basis of logarithmic retention indices, J. Anal. Chem. USSR (Engl. Transl.), 41(9), 1986, 1166-1172, In original 1678-1684.) NIST Spectra nist ri
      3023 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1.2 m; Column type: Packed; Start T: 230 C; CAS no: 57885; Active phase: E-301; Carrier gas: N2; Data type: Kovats RI; Authors: Keiser, L.S.; Retunskii, V.N.; Yazlovetskii, I.G., Gas chromatographic identification of sterols in insects. Estimation of retention data reproducibility, Zh. Anal. Khim., 45, 1990, 1767-1773.) NIST Spectra nist ri
      3034 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1.2 m; Column type: Packed; Start T: 240 C; CAS no: 57885; Active phase: SE-30; Carrier gas: N2; Data type: Kovats RI; Authors: Keiser, L.S.; Retunskii, V.N.; Yazlovetskii, I.G., Gas chromatographic identification of sterols in insects. Estimation of retention data reproducibility, Zh. Anal. Khim., 45, 1990, 1767-1773., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1.2 m; Column type: Packed; Start T: 240 C; CAS no: 57885; Active phase: SE-30; Carrier gas: N2; Data type: Kovats RI; Authors: Keiser, L.S.; Yazlovetsky, I.G.; Retunsky, V.N., Gas-chromatographic indentification of sterols in insects with the use of two-dimentional three-phase diagrams plotted on the basis of logarithmic retention indices, J. Anal. Chem. USSR (Engl. Transl.), 41(9), 1986, 1166-1172, In original 1678-1684.) NIST Spectra nist ri
      3043 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1.2 m; Column type: Packed; Start T: 220 C; CAS no: 57885; Active phase: E-301; Carrier gas: N2; Data type: Kovats RI; Authors: Keiser, L.S.; Retunskii, V.N.; Yazlovetskii, I.G., Gas chromatographic identification of sterols in insects. Estimation of retention data reproducibility, Zh. Anal. Khim., 45, 1990, 1767-1773.) NIST Spectra nist ri
      3044 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1.2 m; Column type: Packed; Start T: 240 C; CAS no: 57885; Active phase: E-301; Carrier gas: N2; Data type: Kovats RI; Authors: Keiser, L.S.; Retunskii, V.N.; Yazlovetskii, I.G., Gas chromatographic identification of sterols in insects. Estimation of retention data reproducibility, Zh. Anal. Khim., 45, 1990, 1767-1773.) NIST Spectra nist ri
      3051 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1.2 m; Column type: Packed; Start T: 250 C; CAS no: 57885; Active phase: SE-30; Carrier gas: N2; Data type: Kovats RI; Authors: Keiser, L.S.; Retunskii, V.N.; Yazlovetskii, I.G., Gas chromatographic identification of sterols in insects. Estimation of retention data reproducibility, Zh. Anal. Khim., 45, 1990, 1767-1773., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1.2 m; Column type: Packed; Start T: 250 C; CAS no: 57885; Active phase: SE-30; Carrier gas: N2; Data type: Kovats RI; Authors: Keiser, L.S.; Yazlovetsky, I.G.; Retunsky, V.N., Gas-chromatographic indentification of sterols in insects with the use of two-dimentional three-phase diagrams plotted on the basis of logarithmic retention indices, J. Anal. Chem. USSR (Engl. Transl.), 41(9), 1986, 1166-1172, In original 1678-1684.) NIST Spectra nist ri
      3053 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1.2 m; Column type: Packed; Start T: 230 C; CAS no: 57885; Active phase: E-301; Carrier gas: N2; Data type: Kovats RI; Authors: Keiser, L.S.; Retunskii, V.N.; Yazlovetskii, I.G., Gas chromatographic identification of sterols in insects. Estimation of retention data reproducibility, Zh. Anal. Khim., 45, 1990, 1767-1773.) NIST Spectra nist ri
      3068 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Start T: 270 C; CAS no: 57885; Active phase: CP Sil 5 CB; Carrier gas: H2; Phase thickness: 0.12 um; Data type: Kovats RI; Authors: van Gelder, W.M.J.; Jonker, H.H.; Huizing, H.J.; Scheffer, J.J.C., Capillary gas chromatography of steroidal alkaloids from Solanaceae. Retention indices and simultaneous flame ionization/nitrogen-specific detection, J. Chromatogr., 442, 1988, 133-145.) NIST Spectra nist ri
      3093 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.22 mm; Column length: 25 m; Column type: Capillary; Start T: 275 C; CAS no: 57885; Active phase: BP-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Japp, M.; Gill, R.; Osselton, M.D., Comparison of drug retention indices determined on packed, wide bore capillary and narrow bore capillary columns, J. Forensic Sci., 32(6), 1987, 1574-1586.) NIST Spectra nist ri
      3003 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1.2 m; Column type: Packed; Start T: 240 C; CAS no: 57885; Active phase: SE-30; Carrier gas: N2; Data type: Kovats RI; Authors: Keiser, L.S.; Yazlovetsky, I.G.; Retunsky, V.N., Gas-chromatographic indentification of sterols in insects with the use of two-dimentional three-phase diagrams plotted on the basis of logarithmic retention indices, J. Anal. Chem. USSR (Engl. Transl.), 41(9), 1986, 1166-1172, In original 1678-1684.) NIST Spectra nist ri
      3008 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1.5 m; Column type: Packed; CAS no: 57885; Active phase: SE-30; Carrier gas: He; Substrate: Chromosorb G HP (80-100 mesh); Data type: Kovats RI; Authors: Ramsey, J.D.; Lee, T.D.; Osselton, M.D.; Moffat, A.C., Gas-liquid chromatographic retention indices of 296 non-drug substances on SE-30 or OV-1 likely to be encountered in toxicological analyses, J. Chromatogr., 184, 1980, 185-206.) NIST Spectra nist ri
      3071 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1 m; Column type: Packed; Start T: 260 C; CAS no: 57885; Active phase: OV-1; Substrate: Gas Chrom Q; Data type: Kovats RI; Authors: Quilliam, M.A.; Westmore, J.B., Sterically crowded trialkylsilyl derivatives for chromatography and mass spectrometry of biologically-important compounds, Anal. Chem., 50(1), 1978, 59-68.) NIST Spectra nist ri
      3090 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; CAS no: 57885; Active phase: OV-1; Carrier gas: N2; Substrate: Chromosorb G, AW-DMCS; Data type: Kovats RI; Authors: Berninger, H.; Grunnagel, R.; Mall, S.; Moller, M.R., Gas chromatographic identification of unknown substances from body fluids by menas of retention indices, Beitr. Gerichtl. Med., 33, 1975, 185-191.) NIST Spectra nist ri
      3005 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 4 ft; Column type: Packed; Start T: 225 C; CAS no: 57885; Active phase: SE-30; Substrate: Gas Chrom P AW DMCS; Data type: Kovats RI; Authors: Knights, B.A., Application of retention indices to steroid gas chromatography, J. Gas Chromatogr., , 1966, 329-331.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      3053.8 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1.5 m; Column type: Packed; CAS no: 57885; Active phase: SE-30; Carrier gas: N2; Data type: Normal alkane RI; Authors: Kovacheva, E.; Ganchev, G.; Neicheva, A.; Ivanova, I.; Konoushlieva, M.; Andreev, V., Gas chromatographic determination of sterols in fat-soluble concentrates obtained from plant materials, J. Chromatogr., 509, 1990, 79-84.) NIST Spectra nist ri
      3008 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 57885; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri
      3020 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 57885; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri
      3086 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 57885; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri
      3100 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1.3 m; Column type: Packed; Start T: 230 C; CAS no: 57885; Active phase: SE-30; Data type: Normal alkane RI; Authors: Baidarovtseva, M.A.; Rudenko, B.A.; Kuleshova, M.I.; Kucherov, V.F., Gas-chromatographic separation of free sterols using steam as the mobile phase, Chem. Nat. Compd. (Engl. Transl.), 11(6), 1976, 765-767, In original 739-742.) NIST Spectra nist ri
      3080 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 6 ft; Column type: Packed; Heat rate: 8 K/min; Start T: 130 C; End T: 290 C; End time: 8 min; Start time: 2 min; CAS no: 57885; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb W AW DMS; Data type: Normal alkane RI; Authors: Peel, H.W.; Perrigo, B., A practical gas chromatographic screening procedure for toxicological analysis, Can.Soc.Forens.Sci.J., 9(2), 1975, 69-74., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 6 ft; Column type: Packed; Heat rate: 8 K/min; Start T: 130 C; End T: 290 C; End time: 8 min; Start time: 2 min; CAS no: 57885; Active phase: SE-30; Carrier gas: Nitrogen; Substrate: Chromosorb W AW DMS (80-100 mesh); Data type: Normal alkane RI; Authors: Peel, H.W.; Perrigo, B., A practical gas chromatographic screening procedure for toxicological analysis, Can. Soc. Forens. Sci. J., 9(2), 1976, 69-74.) NIST Spectra nist ri
      3053.2 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Packed; CAS no: 57885; Active phase: SE-30; Data type: Normal alkane RI; Authors: VandenHeuvel, W.J.A., The gas-liquid chromatography of dimethylsilyl, trimethylsilyl and chloromethyldimethylsilyl ethers of steroids. Mechanism of silyl ether formation and effect of trimethylsilylation upon detector response, J. Chromatogr., 27, 1967, 85-95.) NIST Spectra nist ri
    • Retention Index (Linear):

      3004 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 12.5 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 120 C; End T: 325 C; End time: 5 min; CAS no: 57885; Active phase: Ultra-1; Carrier gas: He; Phase thickness: 0.11 um; Data type: Linear RI; Authors: Tokuda, H.; Saitoh, E.; Kimura, Y.; Takano, S., Automated analysis of various compounds with a wide range of boiling points by capillary gas chromatgraphy based on retention indices, J. Chromatogr., 454, 1988, 109-120.) NIST Spectra nist ri
      3081 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 15 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 120 C; End T: 280 C; End time: 5 min; CAS no: 57885; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Perrigo, B.J.; Ballantyne, D.J.; Peel, H.W., Condierations in developing a data base for drugs on a DBI capillary column, J. Can. Soc. Forensic Sci., 17(2), 1984, 41-49., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 15 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 120 C; End T: 280 C; End time: 5 min; CAS no: 57885; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Perrigo, B.J.; Peel, H.W.; Ballantyne, D.J., Use of Dual-Column Fused-Silica Capillary Gas Chromatography in Combination with Detector Response Factors for Analytical Toxicology., J. Chromatogr., 341, 1985, 81-88.) NIST Spectra nist ri
      3041 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 15 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 100 C; End T: 295 C; CAS no: 57885; Active phase: SE-30; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Anderson, W.H.; Stafford, D.T., Applications of capillary gas chromatography in routine toxicological analyses, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 6, 1983, 247-254.) NIST Spectra nist ri
      3080 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 1.8 m; Column type: Packed; Heat rate: 8 K/min; Start T: 130 C; End T: 290 C; End time: 8 min; Start time: 2 min; CAS no: 57885; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb W; Data type: Linear RI; Authors: Perrigo, B.J.; Peel, H.W., The use of retention indices and temperature-programmed gas chromatography in analytical toxicology, J. Chromatogr. Sci., 19, 1981, 219-226.) NIST Spectra nist ri
      3075 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 150 C; End T: 300 C; CAS no: 57885; Active phase: DB-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Steiner, S.; Steidle, J.L.M.; Ruther, J., Female sex pheromone in immature insect males - a case of pre-emergence chemical mimicry?, Behavioral Ecology and Sociobiology, 58, 2005, 111-120.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 480.6±14.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 85.9±6.0 kJ/mol
Flash Point: 209.3±12.4 °C
Index of Refraction: 1.525
Molar Refractivity: 120.0±0.4 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 9.85
ACD/LogD (pH 5.5): 8.10
ACD/BCF (pH 5.5): 838380.06
ACD/KOC (pH 5.5): 604739.75
ACD/LogD (pH 7.4): 8.10
ACD/BCF (pH 7.4): 838380.06
ACD/KOC (pH 7.4): 604739.75
Polar Surface Area: 20 Å2
Polarizability: 47.6±0.5 10-24cm3
Surface Tension: 38.2±5.0 dyne/cm
Molar Volume: 391.4±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) =  8.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  432.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  162.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.79E-007  (Modified Grain method)
    MP  (exp database):  141.5 deg C
    BP  (exp database):  360 deg C
    Subcooled liquid VP: 2.69E-006 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):  0.0004127
       log Kow used: 8.74 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.095 mg/L (30 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0036073 mg/L
    Wat Sol (Exper. database match) =  0.10
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.67E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.207E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.74  (KowWin est)
  Log Kaw used:  -2.166  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.906
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3543
   Biowin2 (Non-Linear Model)     :   0.0081
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0804  (months      )
   Biowin4 (Primary Survey Model) :   3.1124  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1334
   Biowin6 (MITI Non-Linear Model):   0.0124
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1876
 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):  0.000359 Pa (2.69E-006 mm Hg)
  Log Koa (Koawin est  ): 10.906
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00836 
       Octanol/air (Koa) model:  0.0198 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.232 
       Mackay model           :  0.401 
       Octanol/air (Koa) model:  0.613 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 129.3090 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.993 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.316 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.417E+006
      Log Koc:  6.151 

 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 = 2.428 (BCF = 268)
       log Kow used: 8.74 (estimated)

 Volatilization from Water:
    Henry LC:  0.000167 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      8.901  hours
    Half-Life from Model Lake :        262  hours   (10.92 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.0129          1.29         1000       
   Water     1.39            1.44e+003    1000       
   Soil      29.8            2.88e+003    1000       
   Sediment  68.8            1.3e+004     0          
     Persistence Time: 4.69e+003 hr




                    

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