1.0 2020-04-02 17:45:43 UTC 2020-04-02 17:45:44 UTC FDB097290 Gomphrenin I C54H96O6 841.356 840.720690811 (1E,2S)-1-{2-[(2S,4E)-2,6-dicarboxy-1,2,3,4-tetrahydropyridin-4-ylidene]ethylidene}-5-hydroxy-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1H-1lambda5-indol-1-ylium-2-carboxylate (1E,2S)-1-{2-[(2S,4E)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene}-5-hydroxy-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1H-1lambda5-indol-1-ylium-2-carboxylate [H][C@](COC(=O)CCCCCCCCCCCCCC)(COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/CCCCCC InChI=1S/C54H96O6/c1-4-7-10-13-16-19-22-25-26-27-28-30-32-35-38-41-44-47-53(56)59-50-51(49-58-52(55)46-43-40-37-34-31-24-21-18-15-12-9-6-3)60-54(57)48-45-42-39-36-33-29-23-20-17-14-11-8-5-2/h16,19-20,23,25-26,28,30,51H,4-15,17-18,21-22,24,27,29,31-50H2,1-3H3/b19-16-,23-20-,26-25-,30-28-/t51-/m0/s1 ZBLICBPFGHXTDO-FDPZATRVSA-N belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. Phenolic glycosides Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aromatic heteropolycyclic compounds 1-hydroxy-2-unsubstituted benzenoids Acetals Amino acids Azacyclic compounds Carbonyl compounds Carboxylic acid salts Carboxylic acids Dialkylamines Enamines Hexoses Hydrocarbon derivatives Indolecarboxylic acids L-alpha-amino acids O-glycosyl compounds Organic oxides Organic salts Organic zwitterions Organopnictogen compounds Oxacyclic compounds Oxanes Polyols Primary alcohols Propargyl-type 1,3-dipolar organic compounds Secondary alcohols Shiff bases Tetrahydropyridines Tricarboxylic acids and derivatives 1-hydroxy-2-unsubstituted benzenoid Acetal Alcohol Alpha-amino acid Alpha-amino acid or derivatives Amine Amino acid Amino acid or derivatives Aromatic heteropolycyclic compound Azacycle Benzenoid Carbonyl group Carboxylic acid Carboxylic acid derivative Carboxylic acid salt Enamine Hexose monosaccharide Hydrocarbon derivative Hydropyridine Indole or derivatives Indolecarboxylic acid Indolecarboxylic acid derivative L-alpha-amino acid Monosaccharide O-glycosyl compound Organic 1,3-dipolar compound Organic nitrogen compound Organic oxide Organic salt Organic zwitterion Organoheterocyclic compound Organonitrogen compound Organopnictogen compound Oxacycle Oxane Phenolic glycoside Polyol Primary alcohol Propargyl-type 1,3-dipolar organic compound Secondary alcohol Secondary aliphatic amine Secondary amine Shiff base Tetrahydropyridine Tricarboxylic acid or derivatives Betacyanins indolyl carboxylic acid logp 0.26 ALOGPS logs -3.10 ALOGPS solubility 4.78e-01 g/l ALOGPS logp -5.4 ChemAxon pka_strongest_acidic 1.46 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac (1E,2S)-1-{2-[(2S,4E)-2,6-dicarboxy-1,2,3,4-tetrahydropyridin-4-ylidene]ethylidene}-5-hydroxy-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1H-1lambda5-indol-1-ylium-2-carboxylate ChemAxon average_mass 841.356 ChemAxon mono_mass 840.720690811 ChemAxon smiles [H][C@](COC(=O)CCCCCCCCCCCCCC)(COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/CCCCCC ChemAxon formula C54H96O6 ChemAxon inchi InChI=1S/C54H96O6/c1-4-7-10-13-16-19-22-25-26-27-28-30-32-35-38-41-44-47-53(56)59-50-51(49-58-52(55)46-43-40-37-34-31-24-21-18-15-12-9-6-3)60-54(57)48-45-42-39-36-33-29-23-20-17-14-11-8-5-2/h16,19-20,23,25-26,28,30,51H,4-15,17-18,21-22,24,27,29,31-50H2,1-3H3/b19-16-,23-20-,26-25-,30-28-/t51-/m0/s1 ChemAxon inchikey ZBLICBPFGHXTDO-FDPZATRVSA-N ChemAxon polar_surface_area 249.38 ChemAxon refractivity 149.71 ChemAxon polarizability 51.94 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 14 ChemAxon donor_count 8 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 240691 Specdb::MsMs 240692 Specdb::MsMs 240693 Specdb::MsMs 242746 Specdb::MsMs 242747 Specdb::MsMs 242748 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 31.72375 117.0 0.21 uM Mountain hare Type 1 specific Lepus timidus 62621 Mule deer Type 1 specific Odocoileus 9871 Ostrich Type 1 specific Struthio camelus 8801 Pheasant Type 1 specific Phasianus colchicus 9054 Prickly pear Type 1 specific Opuntia 106975 Quail Type 1 specific Phasianidae 9005 Rabbit Type 1 specific Leporidae 9979 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 Wild boar Type 1 specific Sus scrofa 9823