1.0 2020-04-02 17:48:18 UTC 2020-04-02 17:48:20 UTC FDB097318 Monotropein (6,7-dihydro-) C56H100O6 869.41 868.75199094 (1S,4aS,7R,7aS)-7-hydroxy-7-(hydroxymethyl)-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-4-carboxylic acid (1S,4aS,7R,7aS)-7-hydroxy-7-(hydroxymethyl)-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,7aH-cyclopenta[c]pyran-4-carboxylic acid [H][C@](COC(=O)CCCCCCC\C=C/CCCCCC)(COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCCCCC InChI=1S/C56H100O6/c1-4-7-10-13-16-19-22-25-27-28-29-32-34-37-40-43-46-49-55(58)61-52-53(51-60-54(57)48-45-42-39-36-33-30-24-21-18-15-12-9-6-3)62-56(59)50-47-44-41-38-35-31-26-23-20-17-14-11-8-5-2/h16,19,21,24-25,27,29,32,53H,4-15,17-18,20,22-23,26,28,30-31,33-52H2,1-3H3/b19-16-,24-21-,27-25-,32-29-/t53-/m0/s1 NYSVRQLIUIHBAY-DVKANEJHSA-N belongs to the class of organic compounds known as iridoid o-glycosides. These are iridoid monoterpenes containing a glycosyl (usually a pyranosyl) moiety linked to the iridoid skeleton. Iridoid O-glycosides Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene glycosides Aliphatic heteropolycyclic compounds Acetals Bicyclic monoterpenoids Carbonyl compounds Carboxylic acids Cyclic alcohols and derivatives Hexoses Hydrocarbon derivatives Iridoids and derivatives Monocarboxylic acids and derivatives O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols Tertiary alcohols Vinylogous esters Acetal Alcohol Aliphatic heteropolycyclic compound Bicyclic monoterpenoid Carbonyl group Carboxylic acid Carboxylic acid derivative Cyclic alcohol Glycosyl compound Hexose monosaccharide Hydrocarbon derivative Iridoid o-glycoside Iridoid-skeleton Monocarboxylic acid or derivatives Monosaccharide Monoterpenoid O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Polyol Primary alcohol Secondary alcohol Tertiary alcohol Vinylogous ester logp -2.07 ALOGPS logs -0.63 ALOGPS solubility 9.30e+01 g/l ALOGPS logp -3.1 ChemAxon pka_strongest_acidic 4.19 ChemAxon pka_strongest_basic -3 ChemAxon iupac (1S,4aS,7R,7aS)-7-hydroxy-7-(hydroxymethyl)-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-4-carboxylic acid ChemAxon average_mass 869.41 ChemAxon mono_mass 868.75199094 ChemAxon smiles [H][C@](COC(=O)CCCCCCC\C=C/CCCCCC)(COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCCCCC ChemAxon formula C56H100O6 ChemAxon inchi InChI=1S/C56H100O6/c1-4-7-10-13-16-19-22-25-27-28-29-32-34-37-40-43-46-49-55(58)61-52-53(51-60-54(57)48-45-42-39-36-33-30-24-21-18-15-12-9-6-3)62-56(59)50-47-44-41-38-35-31-26-23-20-17-14-11-8-5-2/h16,19,21,24-25,27,29,32,53H,4-15,17-18,20,22-23,26,28,30-31,33-52H2,1-3H3/b19-16-,24-21-,27-25-,32-29-/t53-/m0/s1 ChemAxon inchikey NYSVRQLIUIHBAY-DVKANEJHSA-N ChemAxon polar_surface_area 186.37 ChemAxon refractivity 84.05 ChemAxon polarizability 36.77 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 11 ChemAxon donor_count 7 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 239839 Specdb::MsMs 239840 Specdb::MsMs 239841 Specdb::MsMs 241894 Specdb::MsMs 241895 Specdb::MsMs 241896 American cranberry Type 1 specific Vaccinium macrocarpon 13750 Milk (Cow) Type 2 specific 8.76 32.0 0.23 uM