1.0 2010-04-08 22:13:17 UTC 2025-11-19 01:59:06 UTC FDB017756 Glucoraphanin Isolated 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 glucosinolate 4-Methylsulfinylbutyl glucosinolate Glucoraphanin C12H22NO10S3 436.499 436.040582999 (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-triol 21414-41-5 CS(=O)CCCC\C(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=N/OS([O-])(=O)=O InChI=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/s1 GMMLNKINDDUDCF-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. Alkylglucosinolates Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aliphatic heteromonocyclic compounds Hydrocarbon derivatives Monothioacetals Organic anions Organic oxides Organic sulfuric acids and derivatives Organonitrogen compounds Organopnictogen compounds Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols Sulfenyl compounds Sulfinyl compounds Sulfoxides Thioglycosides Alcohol Aliphatic heteromonocyclic compound Alkylglucosinolate Glycosyl compound Hydrocarbon derivative Monothioacetal Organic anion Organic nitrogen compound Organic oxide Organic sulfuric acid or derivatives Organoheterocyclic compound Organonitrogen compound Organopnictogen compound Organosulfur compound Oxacycle Oxane Polyol Primary alcohol S-glycosyl compound Secondary alcohol Sulfenyl compound Sulfinyl compound Sulfoxide logp -0.98 ALOGPS logs -1.26 ALOGPS solubility 2.47e+01 g/l ALOGPS logp -4.7 ChemAxon pka_strongest_acidic -3.7 ChemAxon pka_strongest_basic -0.44 ChemAxon iupac (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-{[(1E)-5-methanesulfinyl-1-[(sulfooxy)imino]pentyl]sulfanyl}oxane-3,4,5-triol ChemAxon average_mass 436.499 ChemAxon mono_mass 436.040582999 ChemAxon smiles CS(=O)CCCC\C(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=N/OS([O-])(=O)=O ChemAxon formula C12H22NO10S3 ChemAxon inchi InChI=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/s1 ChemAxon inchikey GMMLNKINDDUDCF-RFOBZYEESA-M ChemAxon polar_surface_area 186.01 ChemAxon refractivity 92.5 ChemAxon polarizability 40.16 ChemAxon rotatable_bond_count 10 ChemAxon acceptor_count 10 ChemAxon donor_count 4 ChemAxon physiological_charge -1 ChemAxon formal_charge -1 ChemAxon Specdb::MsMs 43140 Specdb::MsMs 43141 Specdb::MsMs 43142 Specdb::MsMs 170583 Specdb::MsMs 170584 Specdb::MsMs 170585 HMDB38404 5415 #<Reference:0x000055ce332fdf80> Brassicas Unknown generic 3705 Broccoli Type 1 specific Brassica oleracea var. italica 36774 362.003 444.792 222.178 umol/g Brussel sprouts Type 1 specific Brassica oleracea var. gemmifera 178616 6.591 6.591 6.591 umol/g Cabbage Type 1 specific Brassica oleracea var. capitata 3716 Cauliflower Type 1 specific Brassica oleracea var. botrytis 3715 1.982 1.982 1.982 umol/g Chinese cabbage Type 1 specific Brassica rapa 3711 Common cabbage Type 1 specific Brassica oleracea 3712 Radish Type 1 specific Raphanus sativus 3726 Rocket salad Type 1 specific Eruca vesicaria 180536 Rocket salad (ssp.) Type 1 specific Eruca vesicaria ssp. sativa 29727 Swede Type 1 specific Brassica napus 3708 White cabbage Type 1 specific Brassica oleracea L. var. capitata L. f. alba DC. Quinone-reductase inducer 1277