1.0 2020-03-10 17:02:56 UTC 2020-05-11 20:27:48 UTC BMDB0096206 BMDB96206 Sinapinic acid-O-glucuronide isomer Sinapinate-O-glucuronide isomer (2S,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}oxane-2-carboxylate 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. Organic compounds Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Hydroxycinnamic acid glycosides 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 Aromatic heteromonocyclic compounds logp -0.01 ALOGPS logs -2.07 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 number_of_rings 2 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon 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::CMs 34069 Specdb::CMs 48007 Specdb::CMs 164249 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 Kidney Wishart DS, Feunang YD, Marcu A, Guo AC, Liang K, Vazquez-Fresno R, Sajed T, Johnson D, Li C, Karu N, Sayeeda Z, Lo E, Assempour N, Berjanskii M, Singhal S, Arndt D, Liang Y, Badran H, Grant J, Serra-Cayuela A, Liu Y, Mandal R, Neveu V, Pon A, Knox C, Wilson M, Manach C, Scalbert A: HMDB 4.0: the human metabolome database for 2018. Nucleic Acids Res. 2018 Jan 4;46(D1):D608-D617. doi: 10.1093/nar/gkx1089. 29140435 Liver Wishart DS, Feunang YD, Marcu A, Guo AC, Liang K, Vazquez-Fresno R, Sajed T, Johnson D, Li C, Karu N, Sayeeda Z, Lo E, Assempour N, Berjanskii M, Singhal S, Arndt D, Liang Y, Badran H, Grant J, Serra-Cayuela A, Liu Y, Mandal R, Neveu V, Pon A, Knox C, Wilson M, Manach C, Scalbert A: HMDB 4.0: the human metabolome database for 2018. Nucleic Acids Res. 2018 Jan 4;46(D1):D608-D617. doi: 10.1093/nar/gkx1089. 29140435 124202107 89614