1.0 2011-09-21 00:29:43 UTC 2015-07-21 06:57:43 UTC FDB023420 7C-aglycone 7C-aglycone is one of the two major aglycone urinary water-soluble metabolites of Phylloquinone (Vitamin K1) and menaquinones (vitamin K2), usually excreted as glucuronide conjugates; their structure suggests that they are formed by an oxidative degradation of the phytyl side chain involving enzymes of omega- and beta-oxidation. Newborn infants as a group, are known to have precariously low vitamin K stores and are routinely given vitamin K prophylaxis at birth. (PMIDs 7306367, 4833371, 15722567) [HMDB] 2-Methyl-3-(5'-carboxy-3'-methyl-2'-pentenyl)-1,4-naphthoquinone 6-(1,4-dihydro-3-methyl-1,4-dioxo-2-naphthalenyl)-4-methyl- 4-Hexenoate 6-(1,4-dihydro-3-methyl-1,4-dioxo-2-naphthalenyl)-4-methyl- 4-Hexenoic acid C18H18O4 298.3331 298.120509064 4-methyl-6-(3-methyl-1,4-dioxo-1,4-dihydronaphthalen-2-yl)hex-4-enoic acid 4-methyl-6-(3-methyl-1,4-dioxonaphthalen-2-yl)hex-4-enoic acid 51732-61-7 CC(CCC(O)=O)=CCC1=C(C)C(=O)C2=C(C=CC=C2)C1=O InChI=1S/C18H18O4/c1-11(8-10-16(19)20)7-9-13-12(2)17(21)14-5-3-4-6-15(14)18(13)22/h3-7H,8-10H2,1-2H3,(H,19,20) BCNIZSHMXASUGF-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 Aromatic monoterpenoids Aryl ketones Bicyclic monoterpenoids Carboxylic acids Hydrocarbon derivatives Medium-chain fatty acids Methyl-branched fatty acids Monocarboxylic acids and derivatives Naphthoquinones Organic oxides Quinones Unsaturated fatty acids Aromatic homopolycyclic compound Aromatic monoterpenoid Aryl ketone Benzenoid Bicyclic monoterpenoid Branched fatty acid Carbonyl group Carboxylic acid Carboxylic acid derivative Fatty acid Fatty acyl Hydrocarbon derivative Ketone Medium-chain fatty acid Methyl-branched fatty acid Monocarboxylic acid or derivatives Monoterpenoid Naphthalene Naphthoquinone Organic oxide Organic oxygen compound Organooxygen compound Quinone Unsaturated fatty acid Solid logp 2.50 ALOGPS logs -4.44 ALOGPS solubility 1.08e-02 g/l ALOGPS logp 3.07 ChemAxon pka_strongest_acidic 4.03 ChemAxon pka_strongest_basic -7.2 ChemAxon iupac 4-methyl-6-(3-methyl-1,4-dioxo-1,4-dihydronaphthalen-2-yl)hex-4-enoic acid ChemAxon average_mass 298.3331 ChemAxon mono_mass 298.120509064 ChemAxon smiles CC(CCC(O)=O)=CCC1=C(C)C(=O)C2=C(C=CC=C2)C1=O ChemAxon formula C18H18O4 ChemAxon inchi InChI=1S/C18H18O4/c1-11(8-10-16(19)20)7-9-13-12(2)17(21)14-5-3-4-6-15(14)18(13)22/h3-7H,8-10H2,1-2H3,(H,19,20) ChemAxon inchikey BCNIZSHMXASUGF-UHFFFAOYSA-N ChemAxon polar_surface_area 71.44 ChemAxon refractivity 84.97 ChemAxon polarizability 32.18 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 4 ChemAxon donor_count 1 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon HMDB04808 #<Reference:0x00007f093c028e00> #<Reference:0x00007f093c028c48> #<Reference:0x00007f093c028a90> Anatidae Type 1 specific Anatidae 8830 Beefalo Type 1 specific Bos taurus X Bison bison 297284 Bison Type 1 specific Bison bison 9901 Buffalo Type 1 specific Bubalus bubalis 89462 Cattle (Beef, Veal) Type 1 specific Bos taurus 9913 Chicken Type 1 specific Gallus gallus 9031 Columbidae (Dove, Pigeon) Type 1 specific Columbidae 8930 Deer Type 1 specific Cervidae 9850 Domestic goat Type 1 specific Capra aegagrus hircus 9925 Domestic pig Type 1 specific Sus scrofa domestica 9825 Elk Type 1 specific Cervus canadensis 1574408 Emu Type 1 specific Dromaius novaehollandiae 8790 European rabbit Type 1 specific Oryctolagus 9984 Greylag goose Type 1 specific Anser anser 8843 Guinea hen Type 1 specific Numida meleagris 8996 Horse Type 1 specific Equus caballus 9796 Mallard duck Type 1 specific Anas platyrhynchos 8839 Mountain hare Type 1 specific Lepus timidus 62621 Mule deer Type 1 specific Odocoileus 9871 Ostrich Type 1 specific Struthio camelus 8801 Pheasant Type 1 specific Phasianus colchicus 9054 Quail Type 1 specific Phasianidae 9005 Rabbit Type 1 specific Leporidae 9979 Rock ptarmigan Type 1 specific Lagopus muta 64668 Sheep (Mutton, Lamb) Type 1 specific Ovis aries 9940 Squab Type 1 specific Columba 8931 Turkey Type 1 specific Meleagris gallopavo 9103 Velvet duck Type 1 specific Melanitta fusca 371864 Wild boar Type 1 specific Sus scrofa 9823