1.0 2010-04-08 22:13:17 UTC 2019-11-26 03:15:10 UTC FDB017758 6-Sinapoylglucoraphenin Isolated from radish (Raphanus sativus) cotyledons. 6-Sinapoylglucoraphenin is found in brassicas. 6-Sinapoylglucoraphenin C23H31NO14S3 641.686 641.090666775 {[(E)-[(4E)-5-methanesulfinyl-1-{[3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]sulfanyl}pent-4-en-1-ylidene]amino]oxy}sulfonic acid [(E)-[(4E)-5-methanesulfinyl-1-{[3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]sulfanyl}pent-4-en-1-ylidene]amino]oxysulfonic acid 76653-80-0 COC1=CC(\C=C\C(=O)OCC2OC(S\C(CC\C=C\S(C)=O)=N\OS(O)(=O)=O)C(O)C(O)C2O)=CC(OC)=C1O InChI=1S/C23H31NO14S3/c1-34-14-10-13(11-15(35-2)19(14)26)7-8-18(25)36-12-16-20(27)21(28)22(29)23(37-16)39-17(24-38-41(31,32)33)6-4-5-9-40(3)30/h5,7-11,16,20-23,26-29H,4,6,12H2,1-3H3,(H,31,32,33)/b8-7+,9-5+,24-17+ ZXXHJOWBIQIEDP-FKHFMQJFSA-N 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 Aromatic heteromonocyclic compounds Alkyl aryl ethers Anisoles Carbonyl compounds Cinnamic acid esters Coumaric acids and derivatives Dimethoxybenzenes Enoate esters Fatty acid esters Hydrocarbon derivatives Methoxyphenols Monocarboxylic acids and derivatives Monothioacetals Organic oxides Organic sulfuric acids and derivatives Organonitrogen compounds Organopnictogen compounds Oxacyclic compounds Oxanes Phenoxy compounds Polyols Secondary alcohols Styrenes Sulfenyl compounds Sulfinyl compounds Sulfoxides Thioglycosides Alcohol Alkyl aryl ether Alkylglucosinolate Alpha,beta-unsaturated carboxylic ester Anisole Aromatic heteromonocyclic compound Benzenoid Carbonyl group Carboxylic acid derivative Carboxylic acid ester Cinnamic acid ester Cinnamic acid or derivatives Coumaric acid or derivatives Dimethoxybenzene Enoate ester Ether Fatty acid ester Fatty acyl Glycosyl compound Hydrocarbon derivative Hydroxycinnamic acid or derivatives M-dimethoxybenzene Methoxybenzene Methoxyphenol Monocarboxylic acid or derivatives Monocyclic benzene moiety Monothioacetal Organic nitrogen compound Organic oxide Organic sulfuric acid or derivatives Organoheterocyclic compound Organonitrogen compound Organopnictogen compound Organosulfur compound Oxacycle Oxane Phenol Phenol ether Phenoxy compound Polyol S-glycosyl compound Secondary alcohol Styrene Sulfenyl compound Sulfinyl compound Sulfoxide logp 0.96 ALOGPS logs -2.48 ALOGPS solubility 2.12e+00 g/l ALOGPS logp -2.2 ChemAxon pka_strongest_acidic -3.8 ChemAxon pka_strongest_basic -0.5 ChemAxon iupac {[(E)-[(4E)-5-methanesulfinyl-1-{[3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]sulfanyl}pent-4-en-1-ylidene]amino]oxy}sulfonic acid ChemAxon average_mass 641.686 ChemAxon mono_mass 641.090666775 ChemAxon smiles COC1=CC(\C=C\C(=O)OCC2OC(S\C(CC\C=C\S(C)=O)=N\OS(O)(=O)=O)C(O)C(O)C2O)=CC(OC)=C1O ChemAxon formula C23H31NO14S3 ChemAxon inchi InChI=1S/C23H31NO14S3/c1-34-14-10-13(11-15(35-2)19(14)26)7-8-18(25)36-12-16-20(27)21(28)22(29)23(37-16)39-17(24-38-41(31,32)33)6-4-5-9-40(3)30/h5,7-11,16,20-23,26-29H,4,6,12H2,1-3H3,(H,31,32,33)/b8-7+,9-5+,24-17+ ChemAxon inchikey ZXXHJOWBIQIEDP-FKHFMQJFSA-N ChemAxon polar_surface_area 227.94 ChemAxon refractivity 148.22 ChemAxon polarizability 61.75 ChemAxon rotatable_bond_count 15 ChemAxon acceptor_count 13 ChemAxon donor_count 5 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 88728 Specdb::MsMs 88729 Specdb::MsMs 88730 Specdb::MsMs 151515 Specdb::MsMs 151516 Specdb::MsMs 151517 Specdb::MsMs 2780341 Specdb::MsMs 2780342 Specdb::MsMs 2780343 Specdb::MsMs 2925523 Specdb::MsMs 2925524 Specdb::MsMs 2925525 Specdb::NmrOneD 26162 Specdb::NmrOneD 26163 Specdb::NmrOneD 26164 Specdb::NmrOneD 26165 Specdb::NmrOneD 26166 Specdb::NmrOneD 26167 Specdb::NmrOneD 26168 Specdb::NmrOneD 26169 Specdb::NmrOneD 26170 Specdb::NmrOneD 26171 Specdb::NmrOneD 26172 Specdb::NmrOneD 26173 Specdb::NmrOneD 26174 Specdb::NmrOneD 26175 Specdb::NmrOneD 26176 Specdb::NmrOneD 26177 Specdb::NmrOneD 26178 Specdb::NmrOneD 26179 Specdb::NmrOneD 26180 Specdb::NmrOneD 26181 Specdb::CMs 11644 Specdb::CMs 617764 Specdb::CMs 617765 Specdb::CMs 617766 Specdb::CMs 617767 Specdb::CMs 617768 Specdb::CMs 617769 Specdb::CMs 617770 Specdb::CMs 617771 Specdb::CMs 617772 Specdb::CMs 617773 Specdb::CMs 617774 Specdb::CMs 617775 Specdb::CMs 617776 Specdb::CMs 617777 Specdb::CMs 617778 Specdb::CMs 617779 Specdb::CMs 617780 Specdb::CMs 617781 Specdb::CMs 617782 Specdb::CMs 617783 Specdb::CMs 617784 Specdb::CMs 617785 Specdb::CMs 617786 Specdb::CMs 617787 HMDB38405 #<Reference:0x000055ce333c7560> Brassicas Unknown generic 3705