1.0 2010-04-08 22:11:09 UTC 2019-11-26 03:09:40 UTC FDB014221 Chlorosesamone Constituent of the roots of Sesamum indicum (sesame). Chlorosesamone is found in fats and oils. 2-Chloro-5,8-dihydroxy-3-(3-methyl-2-butenyl)-1,4-naphthalenedione, 9CI Chlorosesamone C15H13ClO4 292.714 292.050236611 2-chloro-5,8-dihydroxy-3-(3-methylbut-2-en-1-yl)-1,4-dihydronaphthalene-1,4-dione 2-chloro-5,8-dihydroxy-3-(3-methylbut-2-en-1-yl)naphthalene-1,4-dione CC(C)=CCC1=C(Cl)C(=O)C2=C(O)C=CC(O)=C2C1=O InChI=1S/C15H13ClO4/c1-7(2)3-4-8-13(16)15(20)12-10(18)6-5-9(17)11(12)14(8)19/h3,5-6,17-18H,4H2,1-2H3 CRNOJRLIVCGQAY-UHFFFAOYSA-N belongs to the class of organic compounds known as vitamin k compounds. These are quinone lipids containing a methylated naphthoquinone ring structure, and vary in the aliphatic side chain attached at the 3-position. Vitamin K compounds Organic compounds Lipids and lipid-like molecules Prenol lipids Quinone and hydroquinone lipids Aromatic homopolycyclic compounds 1-hydroxy-2-unsubstituted benzenoids Alpha-chloroketones Aryl ketones Chloroalkenes Hydrocarbon derivatives Naphthoquinones Organic oxides Organochlorides Quinones Vinyl chlorides Vinylogous acids Vinylogous halides 1-hydroxy-2-unsubstituted benzenoid Alpha-chloroketone Alpha-haloketone Aromatic homopolycyclic compound Aryl ketone Benzenoid Chloroalkene Haloalkene Hydrocarbon derivative Ketone Naphthalene Naphthoquinone Organic oxide Organic oxygen compound Organochloride Organohalogen compound Organooxygen compound Quinone Vinyl chloride Vinyl halide Vinylogous acid Vinylogous halide logp 3.32 ALOGPS logs -3.41 ALOGPS solubility 1.13e-01 g/l ALOGPS melting_point Mp 129-130° logp 4.19 ChemAxon pka_strongest_acidic 9.61 ChemAxon pka_strongest_basic -4.4 ChemAxon iupac 2-chloro-5,8-dihydroxy-3-(3-methylbut-2-en-1-yl)-1,4-dihydronaphthalene-1,4-dione ChemAxon average_mass 292.714 ChemAxon mono_mass 292.050236611 ChemAxon smiles CC(C)=CCC1=C(Cl)C(=O)C2=C(O)C=CC(O)=C2C1=O ChemAxon formula C15H13ClO4 ChemAxon inchi InChI=1S/C15H13ClO4/c1-7(2)3-4-8-13(16)15(20)12-10(18)6-5-9(17)11(12)14(8)19/h3,5-6,17-18H,4H2,1-2H3 ChemAxon inchikey CRNOJRLIVCGQAY-UHFFFAOYSA-N ChemAxon polar_surface_area 74.6 ChemAxon refractivity 78.5 ChemAxon polarizability 29 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 4 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 21343 Specdb::CMs 44431 Specdb::CMs 155462 Specdb::MsMs 6629 Specdb::MsMs 6630 Specdb::MsMs 6631 Specdb::MsMs 13301 Specdb::MsMs 13302 Specdb::MsMs 13303 Specdb::MsMs 2795909 Specdb::MsMs 2795910 Specdb::MsMs 2795911 Specdb::MsMs 2887112 Specdb::MsMs 2887113 Specdb::MsMs 2887114 HMDB35529 #<Reference:0x000055ce31ff5ff0> #<Reference:0x000055ce31ff5de8> Fats and oils Unknown generic