1.02010-04-08 22:05:03 UTC2019-11-26 02:56:37 UTCFDB001657HastatosideHastatoside is a member of the class of compounds known as iridoid o-glycosides. Iridoid o-glycosides are iridoid monoterpenes containing a glycosyl (usually a pyranosyl) moiety linked to the iridoid skeleton. Hastatoside is soluble (in water) and a very weakly acidic compound (based on its pKa). Hastatoside can be found in common verbena, which makes hastatoside a potential biomarker for the consumption of this food product. C17H24O11404.3659404.13186161methyl 4a-hydroxy-7-methyl-5-oxo-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-4-carboxylatemethyl 4a-hydroxy-7-methyl-5-oxo-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,6H,7H,7aH-cyclopenta[c]pyran-4-carboxylate50816-24-5COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(C)CC(=O)C12OInChI=1S/C17H24O11/c1-6-3-9(19)17(24)7(14(23)25-2)5-26-15(10(6)17)28-16-13(22)12(21)11(20)8(4-18)27-16/h5-6,8,10-13,15-16,18,20-22,24H,3-4H2,1-2H3PRZVXHGUJJPSME-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-glycosidesOrganic compoundsLipids and lipid-like moleculesPrenol lipidsTerpene glycosidesAliphatic heteropolycyclic compoundsAcetalsBicyclic monoterpenoidsCyclic alcohols and derivativesEnoate estersHexosesHydrocarbon derivativesIridoids and derivativesKetonesMethyl estersMonocarboxylic acids and derivativesO-glycosyl compoundsOrganic oxidesOxacyclic compoundsOxanesPolyolsPrimary alcoholsSecondary alcoholsTertiary alcoholsVinylogous estersAcetalAlcoholAliphatic heteropolycyclic compoundAlpha,beta-unsaturated carboxylic esterBicyclic monoterpenoidCarbonyl groupCarboxylic acid derivativeCarboxylic acid esterCyclic alcoholEnoate esterGlycosyl compoundHexose monosaccharideHydrocarbon derivativeIridoid o-glycosideIridoid-skeletonKetoneMethyl esterMonocarboxylic acid or derivativesMonosaccharideMonoterpenoidO-glycosyl compoundOrganic oxideOrganic oxygen compoundOrganoheterocyclic compoundOrganooxygen compoundOxacycleOxanePolyolPrimary alcoholSecondary alcoholTertiary alcoholVinylogous esterlogp-1.21logs-0.85solubility5.72e+01 g/llogp-1.9pka_strongest_acidic11.65pka_strongest_basic-3iupacmethyl 4a-hydroxy-7-methyl-5-oxo-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-4-carboxylateaverage_mass404.3659mono_mass404.13186161smilesCOC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(C)CC(=O)C12OformulaC17H24O11inchiInChI=1S/C17H24O11/c1-6-3-9(19)17(24)7(14(23)25-2)5-26-15(10(6)17)28-16-13(22)12(21)11(20)8(4-18)27-16/h5-6,8,10-13,15-16,18,20-22,24H,3-4H2,1-2H3inchikeyPRZVXHGUJJPSME-UHFFFAOYSA-Npolar_surface_area172.21refractivity87.59polarizability38.47rotatable_bond_count5acceptor_count10donor_count5physiological_charge0formal_charge0Specdb::MsMs90072Specdb::MsMs90073Specdb::MsMs90074Specdb::MsMs153144Specdb::MsMs153145Specdb::MsMs153146Specdb::MsMs3598007Specdb::MsMs3598008Specdb::MsMs3598009Specdb::MsMs3598010Specdb::MsMs3598011Specdb::MsMs3598012Common verbenaType 1specificVerbena officinalis79772analgesic56An agent capable of relieving pain without the loss of consciousness or without producing anaesthesia. In addition, analgesic is a role played by a compound which is exhibited by a capability to cause a reduction of pain symptoms.anti inflammatory370A substance that reduces or suppresses inflammation.parasympathomimetic1200