1.0 2020-04-02 17:45:14 UTC 2020-04-02 17:45:15 UTC FDB097285 Glucoraphasatin C54H96O6 841.356 840.720690811 bis((E)-[(4E)-5-(methylsulfanyl)-1-{[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}pent-4-en-1-ylidene]amino sulfate) bis((E)-[(4E)-5-(methylsulfanyl)-1-{[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}pent-4-en-1-ylidene]amino sulfate) [H][C@](COC(=O)CCCCCCCCCCCCC)(COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCCCCC InChI=1S/C54H96O6/c1-4-7-10-13-16-19-22-24-26-27-28-30-32-35-38-41-44-47-53(56)59-50-51(49-58-52(55)46-43-40-37-34-31-21-18-15-12-9-6-3)60-54(57)48-45-42-39-36-33-29-25-23-20-17-14-11-8-5-2/h16,19,24,26,28,30,35,38,51H,4-15,17-18,20-23,25,27,29,31-34,36-37,39-50H2,1-3H3/b19-16-,26-24-,30-28-,38-35-/t51-/m0/s1 ZCUUWDYUENHCLL-PUAHAFEASA-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 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 Thioenol ethers 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 Thioenolether logp -0.46 ALOGPS logs -1.94 ALOGPS solubility 5.06e+00 g/l ALOGPS logp -2.5 ChemAxon pka_strongest_acidic -3.6 ChemAxon pka_strongest_basic -0.27 ChemAxon iupac bis((E)-[(4E)-5-(methylsulfanyl)-1-{[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}pent-4-en-1-ylidene]amino sulfate) ChemAxon average_mass 841.356 ChemAxon mono_mass 840.720690811 ChemAxon smiles [H][C@](COC(=O)CCCCCCCCCCCCC)(COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCCCCC ChemAxon formula C54H96O6 ChemAxon inchi InChI=1S/C54H96O6/c1-4-7-10-13-16-19-22-24-26-27-28-30-32-35-38-41-44-47-53(56)59-50-51(49-58-52(55)46-43-40-37-34-31-21-18-15-12-9-6-3)60-54(57)48-45-42-39-36-33-29-25-23-20-17-14-11-8-5-2/h16,19,24,26,28,30,35,38,51H,4-15,17-18,20-23,25,27,29,31-34,36-37,39-50H2,1-3H3/b19-16-,26-24-,30-28-,38-35-/t51-/m0/s1 ChemAxon inchikey ZCUUWDYUENHCLL-PUAHAFEASA-N ChemAxon polar_surface_area 168.94 ChemAxon refractivity 91.03 ChemAxon polarizability 39.17 ChemAxon rotatable_bond_count 18 ChemAxon acceptor_count 9 ChemAxon donor_count 4 ChemAxon physiological_charge -1 ChemAxon formal_charge -2 ChemAxon Milk (Cow) Type 2 specific 31.72375 117.0 0.21 uM Radish Type 1 specific Raphanus sativus 3726