1.0 2016-10-03 18:05:08 UTC 2020-05-11 20:25:29 UTC BMDB0010363 BMDB10363 5-Hydroxy-6-methoxyindole glucuronide 5-Hydroxy-6-methoxyindole glucuronoside 6-Methoxy-1H-indol-5-yl-beta-D-glucopyranosiduronic acid 6-Methoxy-1H-indol-5-yl-beta-delta-glucopyranosiduronic acid 5-H-6-MIG (2S,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-[(6-methoxy-1H-indol-5-yl)oxy]oxane-2-carboxylate 5-Hydroxy-6-methoxyindole glucuronide C15H17NO8 339.2974 339.095416525 (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(6-methoxy-1H-indol-5-yl)oxy]oxane-2-carboxylic acid (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(6-methoxy-1H-indol-5-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=C2C=CNC2=C1 InChI=1S/C15H17NO8/c1-22-8-5-7-6(2-3-16-7)4-9(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 MLRMPLSCFCMXGJ-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 -0.15 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-[(6-methoxy-1H-indol-5-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=C2C=CNC2=C1 ChemAxon formula C15H17NO8 ChemAxon inchi InChI=1S/C15H17NO8/c1-22-8-5-7-6(2-3-16-7)4-9(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 MLRMPLSCFCMXGJ-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::CMs 20860 Specdb::CMs 39484 Specdb::CMs 161189 Specdb::MsMs 89289 Specdb::MsMs 89290 Specdb::MsMs 89291 Specdb::MsMs 152190 Specdb::MsMs 152191 Specdb::MsMs 152192 Specdb::MsMs 2710622 Specdb::MsMs 2710623 Specdb::MsMs 2710624 Specdb::MsMs 2995130 Specdb::MsMs 2995131 Specdb::MsMs 2995132 Specdb::NmrOneD 92472 Specdb::NmrOneD 92473 Specdb::NmrOneD 92474 Specdb::NmrOneD 92475 Specdb::NmrOneD 92476 Specdb::NmrOneD 92477 Specdb::NmrOneD 92478 Specdb::NmrOneD 92479 Specdb::NmrOneD 92480 Specdb::NmrOneD 92481 Specdb::NmrOneD 92482 Specdb::NmrOneD 92483 Specdb::NmrOneD 92484 Specdb::NmrOneD 92485 Specdb::NmrOneD 92486 Specdb::NmrOneD 92487 Specdb::NmrOneD 92488 Specdb::NmrOneD 92489 Specdb::NmrOneD 92490 Specdb::NmrOneD 92491 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 FDB027515 170259 196512