1.0 2016-10-03 18:05:07 UTC 2020-05-11 20:25:28 UTC BMDB0010362 BMDB10362 6-Hydroxy-5-methoxyindole glucuronide 5-Methoxy-1H-indol-6-yl-beta-D-glucopyranosiduronic acid 5-Methoxy-1H-indol-6-yl-beta-delta-glucopyranosiduronic acid 5-Methoxyindol-6-yl D-glucosiduronic acid 6-Hydroxy-5-methoxyindole glucuronoside 6-H-5-MIG (2S,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-[(5-methoxy-1H-indol-6-yl)oxy]oxane-2-carboxylate 6-Hydroxy-5-methoxyindole glucuronide C15H17NO8 339.2974 339.095416525 (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(5-methoxy-1H-indol-6-yl)oxy]oxane-2-carboxylic acid (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(5-methoxy-1H-indol-6-yl)oxy]oxane-2-carboxylic acid COC1=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C2NC=CC2=C1 InChI=1S/C15H17NO8/c1-22-8-4-6-2-3-16-7(6)5-9(8)23-15-12(19)10(17)11(18)13(24-15)14(20)21/h2-5,10-13,15-19H,1H3,(H,20,21)/t10-,11-,12+,13-,15+/m0/s1 NECCHCPFFUXUOB-DKBOKBLXSA-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. Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Phenolic glycosides Acetals Alkyl aryl ethers Anisoles Azacyclic compounds Beta hydroxy acids and derivatives Carbonyl compounds Carboxylic acids Heteroaromatic compounds Hydrocarbon derivatives Indoles Monocarboxylic acids and derivatives Monosaccharides O-glucuronides O-glycosyl compounds Organic oxides Organonitrogen compounds Organopnictogen compounds Oxacyclic compounds Oxanes Polyols Pyrans Pyrroles Secondary alcohols 1-o-glucuronide Acetal Alcohol Alkyl aryl ether Anisole Aromatic heteropolycyclic compound Azacycle Benzenoid Beta-hydroxy acid Carbonyl group Carboxylic acid Carboxylic acid derivative Ether Glucuronic acid or derivatives Heteroaromatic compound Hydrocarbon derivative Hydroxy acid Indole Indole or derivatives Monocarboxylic acid or derivatives Monosaccharide O-glucuronide O-glycosyl compound Organic nitrogen compound Organic oxide Organoheterocyclic compound Organonitrogen compound Organopnictogen compound Oxacycle Oxane Phenolic glycoside Polyol Pyran Pyrrole Secondary alcohol Aromatic heteropolycyclic compounds Solid logp -0.14 ALOGPS logs -1.51 ALOGPS logp -0.34 ChemAxon pka_strongest_acidic 3.29 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(5-methoxy-1H-indol-6-yl)oxy]oxane-2-carboxylic acid ChemAxon average_mass 339.2974 ChemAxon mono_mass 339.095416525 ChemAxon smiles COC1=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C2NC=CC2=C1 ChemAxon formula C15H17NO8 ChemAxon inchi InChI=1S/C15H17NO8/c1-22-8-4-6-2-3-16-7(6)5-9(8)23-15-12(19)10(17)11(18)13(24-15)14(20)21/h2-5,10-13,15-19H,1H3,(H,20,21)/t10-,11-,12+,13-,15+/m0/s1 ChemAxon inchikey NECCHCPFFUXUOB-DKBOKBLXSA-N ChemAxon polar_surface_area 141.47 ChemAxon refractivity 77.6 ChemAxon polarizability 32.12 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 8 ChemAxon donor_count 5 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon number_of_rings 3 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsMs 73335 Specdb::MsMs 73336 Specdb::MsMs 73337 Specdb::MsMs 132492 Specdb::MsMs 132493 Specdb::MsMs 132494 Specdb::MsMs 2432014 Specdb::MsMs 2432015 Specdb::MsMs 2432016 Specdb::MsMs 2503247 Specdb::MsMs 2503248 Specdb::MsMs 2503249 Specdb::CMs 10628 Specdb::CMs 39483 Specdb::CMs 157394 Specdb::NmrOneD 92452 Specdb::NmrOneD 92453 Specdb::NmrOneD 92454 Specdb::NmrOneD 92455 Specdb::NmrOneD 92456 Specdb::NmrOneD 92457 Specdb::NmrOneD 92458 Specdb::NmrOneD 92459 Specdb::NmrOneD 92460 Specdb::NmrOneD 92461 Specdb::NmrOneD 92462 Specdb::NmrOneD 92463 Specdb::NmrOneD 92464 Specdb::NmrOneD 92465 Specdb::NmrOneD 92466 Specdb::NmrOneD 92467 Specdb::NmrOneD 92468 Specdb::NmrOneD 92469 Specdb::NmrOneD 92470 Specdb::NmrOneD 92471 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 FDB027514 170260 196513