1.0 2020-04-06 11:15:14 UTC 2025-11-19 03:10:41 UTC FDB111725 Sinapinic acid-O-glucuronide isomer C17H20O11 400.3341 400.100561482 (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}oxane-2-carboxylic acid (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}oxane-2-carboxylic acid COC1=CC(\C=C\C(=O)O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)=CC(OC)=C1O InChI=1S/C17H20O11/c1-25-8-5-7(6-9(26-2)11(8)19)3-4-10(18)27-17-14(22)12(20)13(21)15(28-17)16(23)24/h3-6,12-15,17,19-22H,1-2H3,(H,23,24)/b4-3+/t12-,13-,14+,15-,17+/m0/s1 YAIVMBWMHPRYKU-VKAIBYOUSA-N belongs to the class of organic compounds known as hydroxycinnamic acid glycosides. These are glycosylated hydoxycinnamic acids derivatives. Hydroxycinnamic acid glycosides Organic compounds Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Aromatic heteromonocyclic compounds Acetals Alkyl aryl ethers Anisoles Beta hydroxy acids and derivatives Carbonyl compounds Carboxylic acids Coumaric acids and derivatives Dicarboxylic acids and derivatives Dimethoxybenzenes Enoate esters Fatty acid esters Hydrocarbon derivatives Methoxyphenols Monosaccharides O-cinnamoyl glycosides O-glucuronides Organic oxides Oxacyclic compounds Oxanes Phenoxy compounds Polyols Pyrans Secondary alcohols Styrenes 1-o-glucuronide Acetal Alcohol Alkyl aryl ether Alpha,beta-unsaturated carboxylic ester Anisole Aromatic heteromonocyclic compound Benzenoid Beta-hydroxy acid Carbonyl group Carboxylic acid Carboxylic acid derivative Carboxylic acid ester Cinnamic acid ester Coumaric acid or derivatives Dicarboxylic acid or derivatives Dimethoxybenzene Enoate ester Ether Fatty acid ester Fatty acyl Glucuronic acid or derivatives Hydrocarbon derivative Hydroxy acid Hydroxycinnamic acid glycoside M-dimethoxybenzene Methoxybenzene Methoxyphenol Monocyclic benzene moiety Monosaccharide O-cinnamoyl glycoside O-glucuronide Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenol Phenol ether Phenoxy compound Polyol Pyran Secondary alcohol Styrene logp -0.01 ALOGPS logs -2.07 ALOGPS solubility 3.41e+00 g/l ALOGPS logp -0.2 ChemAxon pka_strongest_acidic 3.14 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}oxane-2-carboxylic acid ChemAxon average_mass 400.3341 ChemAxon mono_mass 400.100561482 ChemAxon smiles COC1=CC(\C=C\C(=O)O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)=CC(OC)=C1O ChemAxon formula C17H20O11 ChemAxon inchi InChI=1S/C17H20O11/c1-25-8-5-7(6-9(26-2)11(8)19)3-4-10(18)27-17-14(22)12(20)13(21)15(28-17)16(23)24/h3-6,12-15,17,19-22H,1-2H3,(H,23,24)/b4-3+/t12-,13-,14+,15-,17+/m0/s1 ChemAxon inchikey YAIVMBWMHPRYKU-VKAIBYOUSA-N ChemAxon polar_surface_area 172.21 ChemAxon refractivity 90.27 ChemAxon polarizability 38.38 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 10 ChemAxon donor_count 5 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 34069 Specdb::CMs 48007 Specdb::CMs 164249 Specdb::MsMs 241159 Specdb::MsMs 241160 Specdb::MsMs 241161 Specdb::MsMs 243214 Specdb::MsMs 243215 Specdb::MsMs 243216 Specdb::MsMs 3224290 Specdb::MsMs 3224291 Specdb::MsMs 3224292 Specdb::MsMs 3224293 Specdb::MsMs 3224294 Specdb::MsMs 3224295 Specdb::NmrOneD 55602 Specdb::NmrOneD 55603 Specdb::NmrOneD 55604 Specdb::NmrOneD 55605 Specdb::NmrOneD 55606 Specdb::NmrOneD 55607 Specdb::NmrOneD 55608 Specdb::NmrOneD 55609 Specdb::NmrOneD 55610 Specdb::NmrOneD 55611 Specdb::NmrOneD 55612 Specdb::NmrOneD 55613 Specdb::NmrOneD 55614 Specdb::NmrOneD 55615 Specdb::NmrOneD 55616 Specdb::NmrOneD 55617 Specdb::NmrOneD 55618 Specdb::NmrOneD 55619 Specdb::NmrOneD 55620 Specdb::NmrOneD 55621 HMDB0060019 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 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 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