1.0 2016-09-30 23:10:32 UTC 2020-04-22 15:14:07 UTC BMDB0004808 BMDB04808 7C-aglycone (4Z)-4-Methyl-6-(3-methyl-1,4-dioxo-1,4-dihydronaphthalen-2-yl)hex-4-enoate 2-Methyl-3-(5'-carboxy-3'-methyl-2'-pentenyl)-1,4-naphthoquinone Vitamin K1 aglycone I Vitamin K1 aglycone I, (e)-isomer Phylloquinone aglycone I Vitamin K1 aglycone I, (Z)-isomer 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 (4Z)-4-methyl-6-(3-methyl-1,4-dioxo-1,4-dihydronaphthalen-2-yl)hex-4-enoic acid 7c-aglycone 51732-61-7 C\C(CCC(O)=O)=C\CC1=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)/b11-7- BCNIZSHMXASUGF-XFFZJAGNSA-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. Organic compounds Lipids and lipid-like molecules Prenol lipids Quinone and hydroquinone lipids Vitamin K 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 Aromatic homopolycyclic compounds Solid logp 2.49 ALOGPS logs -4.44 ALOGPS logp 3.07 ChemAxon pka_strongest_acidic 4.03 ChemAxon pka_strongest_basic -7.2 ChemAxon iupac (4Z)-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 C\C(CCC(O)=O)=C\CC1=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)/b11-7- ChemAxon inchikey BCNIZSHMXASUGF-XFFZJAGNSA-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 number_of_rings 2 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::CMs 13229 Specdb::CMs 38805 Specdb::CMs 161672 Specdb::MsMs 69105 Specdb::MsMs 69106 Specdb::MsMs 69107 Specdb::MsMs 127308 Specdb::MsMs 127309 Specdb::MsMs 127310 Specdb::MsMs 2290821 Specdb::MsMs 2290822 Specdb::MsMs 2290823 Specdb::MsMs 2644767 Specdb::MsMs 2644768 Specdb::MsMs 2644769 FDB023420 13628420 20348793 89489 7073