1.02010-04-08 22:14:48 UTC2018-05-29 01:44:58 UTCFDB020101Epi-diplosporinMetabolite of Diplodia macrospora isolated from infected maizeepi-DiplosporinC12H16O4224.253224.1048596-ethyl-5-hydroxy-3-(hydroxymethyl)-5,6,7,8-tetrahydro-4H-chromen-4-one6-ethyl-5-hydroxy-3-(hydroxymethyl)-5,6,7,8-tetrahydrochromen-4-one69199-05-9CCC1CCC2=C(C1O)C(=O)C(CO)=CO2InChI=1S/C12H16O4/c1-2-7-3-4-9-10(11(7)14)12(15)8(5-13)6-16-9/h6-7,11,13-14H,2-5H2,1H3BFQQKLXDPGTJKC-UHFFFAOYSA-N belongs to the class of organic compounds known as pyranones and derivatives. Pyranones and derivatives are compounds containing a pyran ring which bears a ketone.Pyranones and derivativesOrganic compoundsOrganoheterocyclic compoundsPyransPyranones and derivativesAromatic heteropolycyclic compoundsAromatic alcoholsHeteroaromatic compoundsHydrocarbon derivativesOrganic oxidesOxacyclic compoundsPrimary alcoholsSecondary alcoholsAlcoholAromatic alcoholAromatic heteropolycyclic compoundHeteroaromatic compoundHydrocarbon derivativeOrganic oxideOrganic oxygen compoundOrganooxygen compoundOxacyclePrimary alcoholPyranoneSecondary alcohollogp0.28logs-1.78solubility3.74e+00 g/llogp0.39pka_strongest_acidic13.98pka_strongest_basic-2.9iupac6-ethyl-5-hydroxy-3-(hydroxymethyl)-5,6,7,8-tetrahydro-4H-chromen-4-oneaverage_mass224.253mono_mass224.104859smilesCCC1CCC2=C(C1O)C(=O)C(CO)=CO2formulaC12H16O4inchiInChI=1S/C12H16O4/c1-2-7-3-4-9-10(11(7)14)12(15)8(5-13)6-16-9/h6-7,11,13-14H,2-5H2,1H3inchikeyBFQQKLXDPGTJKC-UHFFFAOYSA-Npolar_surface_area66.76refractivity60.15polarizability23.73rotatable_bond_count2acceptor_count4donor_count2physiological_charge0formal_charge0Specdb::CMs23735Specdb::CMs42081Specdb::CMs166948Specdb::NmrOneD110578Specdb::NmrOneD110579Specdb::NmrOneD110580Specdb::NmrOneD110581Specdb::NmrOneD110582Specdb::NmrOneD110583Specdb::NmrOneD110584Specdb::NmrOneD110585Specdb::NmrOneD110586Specdb::NmrOneD110587Specdb::NmrOneD110588Specdb::NmrOneD110589Specdb::NmrOneD110590Specdb::NmrOneD110591Specdb::NmrOneD110592Specdb::NmrOneD110593Specdb::NmrOneD110594Specdb::NmrOneD110595Specdb::NmrOneD110596Specdb::NmrOneD110597Specdb::MsMs8735Specdb::MsMs8736Specdb::MsMs8737Specdb::MsMs15407Specdb::MsMs15408Specdb::MsMs15409Specdb::MsMs2297749Specdb::MsMs2297750Specdb::MsMs2297751Specdb::MsMs2638345Specdb::MsMs2638346Specdb::MsMs2638347HMDB30680#<Reference:0x000055567551fa38>