1.02010-04-08 22:10:20 UTC2019-11-26 03:07:31 UTCFDB012744IbervirinFound in hydrolysates of crucifer seedsand is also found in cabbage, cauliflower, kohlrabi, horse radish (Armoracia lapathifolia), Japanese horseradish (Wasabi japonica) and radish (Rapharius sativus). Flavouring ingredient.1-Isothiocyanato-3-(methylsulfanyl)propane1-Isothiocyanato-3-(methylthio)-propane3-(Methylthio)propyl isothiocyanate3-Methylmercaptopropyl isothiocyanate3-Methylthiopropyl3-Methylthiopropyl isothiocyanateFEMA 3312IbervirinIsothiocyanic acid, 3-(methylthio)propyl esterPropane, 1-isothiocyanato-3-(methylthio)-C5H9NS2147.262147.0176406731-isothiocyanato-3-(methylsulfanyl)propane1-isothiocyanato-3-(methylsulfanyl)propane505-79-3CSCCCN=C=SInChI=1S/C5H9NS2/c1-8-4-2-3-6-5-7/h2-4H2,1H3LDKSCZJUIURGMW-UHFFFAOYSA-Nlogp2.52logs-2.94solubility1.70e-01 g/llogp2.08pka_strongest_basic-3iupac1-isothiocyanato-3-(methylsulfanyl)propaneaverage_mass147.262mono_mass147.017640673smilesCSCCCN=C=SformulaC5H9NS2inchiInChI=1S/C5H9NS2/c1-8-4-2-3-6-5-7/h2-4H2,1H3inchikeyLDKSCZJUIURGMW-UHFFFAOYSA-Npolar_surface_area12.36refractivity43.17polarizability16.52rotatable_bond_count4acceptor_count1donor_count0physiological_charge0formal_charge0Specdb::CMs15071Specdb::CMs162281Specdb::MsIr6579Specdb::MsIr6580Specdb::MsMs110031Specdb::MsMs110032Specdb::MsMs110033Specdb::MsMs177612Specdb::MsMs177613Specdb::MsMs177614Specdb::MsMs2836143Specdb::MsMs2836144Specdb::MsMs2836145Specdb::MsMs2872175Specdb::MsMs2872176Specdb::MsMs2872177HMDB34370#<Reference:0x00005556763dde80>BrassicasUnknowngeneric3705CabbageType 1specificBrassica oleracea var. capitata3716CauliflowerType 1specificBrassica oleracea var. botrytis3715HorseradishType 1specificArmoracia rusticana3704KohlrabiType 1specificBrassica oleracea var. gongylodes1093790.3610.3610.361mg/100 gRoot vegetablesUnknowngenericWhite cabbageType 1specificBrassica oleracea L. var. capitata L. f. alba DC.earthyhorseradishsulfurousvegetable