1.0 2020-04-02 17:52:26 UTC 2020-04-02 17:52:27 UTC FDB097361 Sinalbin C59H102O6 907.459 906.767641004 (E)-[2-(4-hydroxyphenyl)-1-{[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}ethylidene]amino sulfate (E)-[2-(4-hydroxyphenyl)-1-{[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}ethylidene]amino sulfate [H][C@](COC(=O)CCCCCCC\C=C/CCCCCCCC)(COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC InChI=1S/C59H102O6/c1-4-7-10-13-16-19-22-25-28-29-32-34-37-40-43-46-49-52-58(61)64-55-56(65-59(62)53-50-47-44-41-38-35-31-27-24-21-18-15-12-9-6-3)54-63-57(60)51-48-45-42-39-36-33-30-26-23-20-17-14-11-8-5-2/h16,18-19,21,25-28,30-32,34,56H,4-15,17,20,22-24,29,33,35-55H2,1-3H3/b19-16-,21-18-,28-25-,30-26-,31-27-,34-32-/t56-/m0/s1 QVHPQMFZIADWSB-XDTGSNFWSA-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 1-hydroxy-2-unsubstituted benzenoids Benzene and substituted derivatives 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 Thioglycosides 1-hydroxy-2-unsubstituted benzenoid Alcohol Alkylglucosinolate Aromatic heteromonocyclic compound Benzenoid Glycosyl compound Hydrocarbon derivative Monocyclic benzene moiety Monothioacetal Organic anion Organic nitrogen compound Organic oxide Organic sulfuric acid or derivatives Organoheterocyclic compound Organonitrogen compound Organopnictogen compound Organosulfur compound Oxacycle Oxane Phenol Polyol Primary alcohol S-glycosyl compound Secondary alcohol Sulfenyl compound logp -0.39 ALOGPS logs -1.70 ALOGPS solubility 8.90e+00 g/l ALOGPS logp -2.6 ChemAxon pka_strongest_acidic -3.7 ChemAxon pka_strongest_basic -0.55 ChemAxon iupac (E)-[2-(4-hydroxyphenyl)-1-{[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}ethylidene]amino sulfate ChemAxon average_mass 907.459 ChemAxon mono_mass 906.767641004 ChemAxon smiles [H][C@](COC(=O)CCCCCCC\C=C/CCCCCCCC)(COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC ChemAxon formula C59H102O6 ChemAxon inchi InChI=1S/C59H102O6/c1-4-7-10-13-16-19-22-25-28-29-32-34-37-40-43-46-49-52-58(61)64-55-56(65-59(62)53-50-47-44-41-38-35-31-27-24-21-18-15-12-9-6-3)54-63-57(60)51-48-45-42-39-36-33-30-26-23-20-17-14-11-8-5-2/h16,18-19,21,25-28,30-32,34,56H,4-15,17,20,22-24,29,33,35-55H2,1-3H3/b19-16-,21-18-,28-25-,30-26-,31-27-,34-32-/t56-/m0/s1 ChemAxon inchikey QVHPQMFZIADWSB-XDTGSNFWSA-N ChemAxon polar_surface_area 189.17 ChemAxon refractivity 91.01 ChemAxon polarizability 38.25 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 10 ChemAxon donor_count 5 ChemAxon physiological_charge -1 ChemAxon formal_charge -1 ChemAxon Specdb::MsMs 240964 Specdb::MsMs 240965 Specdb::MsMs 240966 Specdb::MsMs 243019 Specdb::MsMs 243020 Specdb::MsMs 243021 Anatidae Type 1 specific Anatidae 8830 Beefalo Type 1 specific Bos taurus X Bison bison 297284 Bison Type 1 specific Bison bison 9901 Buffalo Type 1 specific Bubalus bubalis 89462 Cattle (Beef, Veal) Type 1 specific Bos taurus 9913 Chicken Type 1 specific Gallus gallus 9031 Columbidae (Dove, Pigeon) Type 1 specific Columbidae 8930 Deer Type 1 specific Cervidae 9850 Domestic goat Type 1 specific Capra aegagrus hircus 9925 Domestic pig Type 1 specific Sus scrofa domestica 9825 Elk Type 1 specific Cervus canadensis 1574408 Emu Type 1 specific Dromaius novaehollandiae 8790 European rabbit Type 1 specific Oryctolagus 9984 Greylag goose Type 1 specific Anser anser 8843 Guinea hen Type 1 specific Numida meleagris 8996 Horse Type 1 specific Equus caballus 9796 Mallard duck Type 1 specific Anas platyrhynchos 8839 Milk (Cow) Type 2 specific 13.82375 85.0 0.25 uM Mountain hare Type 1 specific Lepus timidus 62621 Mule deer Type 1 specific Odocoileus 9871 Mustard Type 2 specific Ostrich Type 1 specific Struthio camelus 8801 Pheasant Type 1 specific Phasianus colchicus 9054 Quail Type 1 specific Phasianidae 9005 Rabbit Type 1 specific Leporidae 9979 Radish Type 1 specific Raphanus sativus 3726 Rock ptarmigan Type 1 specific Lagopus muta 64668 Sheep (Mutton, Lamb) Type 1 specific Ovis aries 9940 Squab Type 1 specific Columba 8931 Turkey Type 1 specific Meleagris gallopavo 9103 Velvet duck Type 1 specific Melanitta fusca 371864 Watercress Type 1 specific Rorippa nasturtium-aquaticum 135518 Wild boar Type 1 specific Sus scrofa 9823