1.0 2020-03-10 17:02:50 UTC 2020-05-11 20:27:45 UTC BMDB0096200 BMDB96200 Neomenthol-glucuronide (2S,3S,4S,5R,6R)-3,4,5-Trihydroxy-6-{[5-methyl-2-(propan-2-yl)cyclohexyl]oxy}oxane-2-carboxylate C16H28O7 332.3893 332.18350325 (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[5-methyl-2-(propan-2-yl)cyclohexyl]oxy}oxane-2-carboxylic acid (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2-isopropyl-5-methylcyclohexyl)oxy]oxane-2-carboxylic acid CC(C)C1CCC(C)CC1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O InChI=1S/C16H28O7/c1-7(2)9-5-4-8(3)6-10(9)22-16-13(19)11(17)12(18)14(23-16)15(20)21/h7-14,16-19H,4-6H2,1-3H3,(H,20,21)/t8?,9?,10?,11-,12-,13+,14-,16+/m0/s1 CLJGMBYGTHRUNF-SHLVDPONSA-N belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone. Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene glycosides Terpene glycosides Acetals Beta hydroxy acids and derivatives Carbonyl compounds Carboxylic acids Hydrocarbon derivatives Menthane monoterpenoids Monocarboxylic acids and derivatives Monocyclic monoterpenoids Monosaccharides O-glucuronides O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Polyols Pyrans Secondary alcohols 1-o-glucuronide Acetal Alcohol Aliphatic heteromonocyclic compound Beta-hydroxy acid Carbonyl group Carboxylic acid Carboxylic acid derivative Glucuronic acid or derivatives Glycosyl compound Hydrocarbon derivative Hydroxy acid Monocarboxylic acid or derivatives Monocyclic monoterpenoid Monosaccharide Monoterpenoid O-glucuronide O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane P-menthane monoterpenoid Polyol Pyran Secondary alcohol Terpene glycoside Aliphatic heteromonocyclic compounds logp 1.00 ALOGPS logs -1.47 ALOGPS logp 1.21 ChemAxon pka_strongest_acidic 3.91 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[5-methyl-2-(propan-2-yl)cyclohexyl]oxy}oxane-2-carboxylic acid ChemAxon average_mass 332.3893 ChemAxon mono_mass 332.18350325 ChemAxon smiles CC(C)C1CCC(C)CC1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O ChemAxon formula C16H28O7 ChemAxon inchi InChI=1S/C16H28O7/c1-7(2)9-5-4-8(3)6-10(9)22-16-13(19)11(17)12(18)14(23-16)15(20)21/h7-14,16-19H,4-6H2,1-3H3,(H,20,21)/t8?,9?,10?,11-,12-,13+,14-,16+/m0/s1 ChemAxon inchikey CLJGMBYGTHRUNF-SHLVDPONSA-N ChemAxon polar_surface_area 116.45 ChemAxon refractivity 79.73 ChemAxon polarizability 35.24 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 7 ChemAxon donor_count 4 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::CMs 36078 Specdb::CMs 48002 Specdb::CMs 147815 Specdb::NmrOneD 55462 Specdb::NmrOneD 55463 Specdb::NmrOneD 55464 Specdb::NmrOneD 55465 Specdb::NmrOneD 55466 Specdb::NmrOneD 55467 Specdb::NmrOneD 55468 Specdb::NmrOneD 55469 Specdb::NmrOneD 55470 Specdb::NmrOneD 55471 Specdb::NmrOneD 55472 Specdb::NmrOneD 55473 Specdb::NmrOneD 55474 Specdb::NmrOneD 55475 Specdb::NmrOneD 55476 Specdb::NmrOneD 55477 Specdb::NmrOneD 55478 Specdb::NmrOneD 55479 Specdb::NmrOneD 55480 Specdb::NmrOneD 55481 Specdb::MsMs 909373 Specdb::MsMs 909374 Specdb::MsMs 909375 Specdb::MsMs 956149 Specdb::MsMs 956150 Specdb::MsMs 956151 Specdb::MsMs 3224251 Specdb::MsMs 3224252 Specdb::MsMs 3224253 Specdb::MsMs 3224254 Specdb::MsMs 3224255 Specdb::MsMs 3224256 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 183838 89610