1.0 2010-04-08 22:13:49 UTC 2019-11-26 03:16:22 UTC FDB018596 Stachyoside A Isolated from Stachys sieboldii (Chinese artichoke). Stachyoside A is found in root vegetables. C21H34O15 526.4857 526.189770418 2-({4a,5,7-trihydroxy-7-methyl-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-1-yl}oxy)-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol 2-({4a,5,7-trihydroxy-7-methyl-1H,5H,6H,7aH-cyclopenta[c]pyran-1-yl}oxy)-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol 131862-10-7 CC1(O)CC(O)C2(O)C=COC(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)C12 InChI=1S/C21H34O15/c1-20(30)4-9(23)21(31)2-3-32-19(16(20)21)36-18-15(29)13(27)11(25)8(35-18)6-33-17-14(28)12(26)10(24)7(5-22)34-17/h2-3,7-19,22-31H,4-6H2,1H3 FQUORBSJLORVQE-UHFFFAOYSA-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 Cyclic alcohols and derivatives Disaccharides Hydrocarbon derivatives Iridoids and derivatives O-glycosyl compounds Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols Tertiary alcohols Acetal Alcohol Aliphatic heteropolycyclic compound Bicyclic monoterpenoid Cyclic alcohol Disaccharide Glycosyl compound Hydrocarbon derivative Iridoid o-glycoside Iridoid-skeleton Monoterpenoid O-glycosyl compound Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Polyol Primary alcohol Secondary alcohol Tertiary alcohol logp -2.41 ALOGPS logs -0.52 ALOGPS solubility 1.59e+02 g/l ALOGPS logp -6.1 ChemAxon pka_strongest_acidic 11.86 ChemAxon pka_strongest_basic -3.3 ChemAxon iupac 2-({4a,5,7-trihydroxy-7-methyl-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-1-yl}oxy)-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol ChemAxon average_mass 526.4857 ChemAxon mono_mass 526.189770418 ChemAxon smiles CC1(O)CC(O)C2(O)C=COC(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)C12 ChemAxon formula C21H34O15 ChemAxon inchi InChI=1S/C21H34O15/c1-20(30)4-9(23)21(31)2-3-32-19(16(20)21)36-18-15(29)13(27)11(25)8(35-18)6-33-17-14(28)12(26)10(24)7(5-22)34-17/h2-3,7-19,22-31H,4-6H2,1H3 ChemAxon inchikey FQUORBSJLORVQE-UHFFFAOYSA-N ChemAxon polar_surface_area 248.45 ChemAxon refractivity 111.62 ChemAxon polarizability 50.22 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 15 ChemAxon donor_count 10 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 84489 Specdb::MsMs 84490 Specdb::MsMs 84491 Specdb::MsMs 146361 Specdb::MsMs 146362 Specdb::MsMs 146363 Specdb::MsMs 2716399 Specdb::MsMs 2716400 Specdb::MsMs 2716401 Specdb::MsMs 2962542 Specdb::MsMs 2962543 Specdb::MsMs 2962544 Specdb::CMs 20150 Specdb::CMs 46256 Specdb::CMs 179018 Specdb::CMs 280938 Specdb::NmrOneD 31022 Specdb::NmrOneD 31023 Specdb::NmrOneD 31024 Specdb::NmrOneD 31025 Specdb::NmrOneD 31026 Specdb::NmrOneD 31027 Specdb::NmrOneD 31028 Specdb::NmrOneD 31029 Specdb::NmrOneD 31030 Specdb::NmrOneD 31031 Specdb::NmrOneD 31032 Specdb::NmrOneD 31033 Specdb::NmrOneD 31034 Specdb::NmrOneD 31035 Specdb::NmrOneD 31036 Specdb::NmrOneD 31037 Specdb::NmrOneD 31038 Specdb::NmrOneD 31039 Specdb::NmrOneD 31040 Specdb::NmrOneD 31041 HMDB39092 #<Reference:0x000055ce32e165f8> Root vegetables Unknown generic