1.02010-04-08 22:13:17 UTC2019-11-26 03:15:10 UTCFDB017756GlucoraphaninIsolated from radish (Raphanus sativus) and Brassica species seeds or tops. Glucoraphanin is found in many foods, some of which are broccoli, white cabbage, cauliflower, and chinese cabbage.4-(Methylsulfinyl)butyl glucosinolate4-Methylsulfinylbutyl glucosinolateGlucoraphaninC12H22NO10S3436.499436.040582999(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-{[(1E)-5-methanesulfinyl-1-[(sulfooxy)imino]pentyl]sulfanyl}oxane-3,4,5-triol(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-{[(1E)-5-methanesulfinyl-1-[(sulfooxy)imino]pentyl]sulfanyl}oxane-3,4,5-triol21414-41-5CS(=O)CCCC\C(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=N/OS([O-])(=O)=OInChI=1S/C12H23NO10S3/c1-25(18)5-3-2-4-8(13-23-26(19,20)21)24-12-11(17)10(16)9(15)7(6-14)22-12/h7,9-12,14-17H,2-6H2,1H3,(H,19,20,21)/p-1/b13-8+/t7-,9-,10+,11-,12+,25?/m1/s1GMMLNKINDDUDCF-RFOBZYEESA-M belongs to the class of organic compounds known as alkylglucosinolates. These are organic compounds containing a glucosinolate moiety that carries an alkyl chain.AlkylglucosinolatesOrganic compoundsOrganic oxygen compoundsOrganooxygen compoundsCarbohydrates and carbohydrate conjugatesAliphatic heteromonocyclic compoundsHydrocarbon derivativesMonothioacetalsOrganic anionsOrganic oxidesOrganic sulfuric acids and derivativesOrganonitrogen compoundsOrganopnictogen compoundsOxacyclic compoundsOxanesPolyolsPrimary alcoholsSecondary alcoholsSulfenyl compoundsSulfinyl compoundsSulfoxidesThioglycosidesAlcoholAliphatic heteromonocyclic compoundAlkylglucosinolateGlycosyl compoundHydrocarbon derivativeMonothioacetalOrganic anionOrganic nitrogen compoundOrganic oxideOrganic sulfuric acid or derivativesOrganoheterocyclic compoundOrganonitrogen compoundOrganopnictogen compoundOrganosulfur compoundOxacycleOxanePolyolPrimary alcoholS-glycosyl compoundSecondary alcoholSulfenyl compoundSulfinyl compoundSulfoxidelogp-0.98logs-1.26solubility2.47e+01 g/llogp-4.7pka_strongest_acidic-3.7pka_strongest_basic-0.44iupac(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-{[(1E)-5-methanesulfinyl-1-[(sulfooxy)imino]pentyl]sulfanyl}oxane-3,4,5-triolaverage_mass436.499mono_mass436.040582999smilesCS(=O)CCCC\C(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=N/OS([O-])(=O)=OformulaC12H22NO10S3inchiInChI=1S/C12H23NO10S3/c1-25(18)5-3-2-4-8(13-23-26(19,20)21)24-12-11(17)10(16)9(15)7(6-14)22-12/h7,9-12,14-17H,2-6H2,1H3,(H,19,20,21)/p-1/b13-8+/t7-,9-,10+,11-,12+,25?/m1/s1inchikeyGMMLNKINDDUDCF-RFOBZYEESA-Mpolar_surface_area186.01refractivity92.5polarizability40.16rotatable_bond_count10acceptor_count10donor_count4physiological_charge-1formal_charge-1Specdb::MsMs43140Specdb::MsMs43141Specdb::MsMs43142Specdb::MsMs170583Specdb::MsMs170584Specdb::MsMs170585HMDB384045415#<Reference:0x0000555674049960>BrassicasUnknowngeneric3705BroccoliType 1specificBrassica oleracea var. italica36774362.003444.792222.178umol/g Brussel sproutsType 1specificBrassica oleracea var. gemmifera1786166.5916.5916.591umol/gCabbageType 1specificBrassica oleracea var. capitata3716CauliflowerType 1specificBrassica oleracea var. botrytis37151.9821.9821.982umol/gChinese cabbageType 1specificBrassica rapa3711Common cabbageType 1specificBrassica oleracea3712RadishType 1specificRaphanus sativus3726Rocket saladType 1specificEruca vesicaria180536Rocket salad (ssp.)Type 1specificEruca vesicaria ssp. sativa29727SwedeType 1specificBrassica napus3708White cabbageType 1specificBrassica oleracea L. var. capitata L. f. alba DC.quinone-reductase inducer1277