1.0 2016-10-03 18:40:40 UTC 2020-06-04 19:48:21 UTC BMDB0015157 BMDB15157 Phytonadione 2-Methyl-3-(3,7,11,15-tetramethyl-2-hexadecenyl)-1,4-naphthalenedione 2-Methyl-3-[(2E)-3,7,11,15-tetramethyl-2-hexadecenyl]naphthoquinone 2-Methyl-3-phytyl-1,4-naphthochinon 2-Methyl-3-phytyl-1,4-naphthoquinone 3-Phytylmenadione alpha-Phylloquinone Fitomenadiona Phyllochinon Phyllochinonum Phytomenadione Phytomenadionum Phytonadione Phytonadionum Phytylmenadione trans-Phylloquinone a-Phylloquinone Α-phylloquinone Vitamin K hydroquinone (phylloquinone) Phyllohydroquinone Phylloquinone Aquamephyton Konakion Vitamin K 1 2',3'-trans-Vitamin K1 2’,3’-trans-vitamin K1 Vitamin K1 C31H46O2 450.6957 450.349780716 2-methyl-3-[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]-1,4-dihydronaphthalene-1,4-dione vitamin K 84-80-0 CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\CC1=C(C)C(=O)C2=CC=CC=C2C1=O InChI=1S/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+/t23-,24-/m1/s1 MBWXNTAXLNYFJB-NKFFZRIASA-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 Aryl ketones Diterpenoids Hydrocarbon derivatives Naphthoquinones Organic oxides Quinones Aromatic homopolycyclic compound Aryl ketone Benzenoid Diterpenoid Hydrocarbon derivative Ketone Naphthalene Naphthoquinone Organic oxide Organic oxygen compound Organooxygen compound Quinone Aromatic homopolycyclic compounds Vitamin K phylloquinones Liquid melting_point -20 °C water_solubility 5.92e-05 g/L logp 9.3 logp 8.48 ALOGPS logs -6.88 ALOGPS logp 9.7 ChemAxon pka_strongest_basic -7.2 ChemAxon iupac 2-methyl-3-[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]-1,4-dihydronaphthalene-1,4-dione ChemAxon average_mass 450.6957 ChemAxon mono_mass 450.349780716 ChemAxon smiles CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\CC1=C(C)C(=O)C2=CC=CC=C2C1=O ChemAxon formula C31H46O2 ChemAxon inchi InChI=1S/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+/t23-,24-/m1/s1 ChemAxon inchikey MBWXNTAXLNYFJB-NKFFZRIASA-N ChemAxon polar_surface_area 34.14 ChemAxon refractivity 142.96 ChemAxon polarizability 55.92 ChemAxon rotatable_bond_count 14 ChemAxon acceptor_count 2 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon number_of_rings 2 ChemAxon bioavailability 0 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Coagulation SMP0119377 Vitamin K Metabolism SMP0087227 Specdb::NmrOneD 287155 Specdb::NmrOneD 287156 Specdb::NmrOneD 287157 Specdb::NmrOneD 287158 Specdb::NmrOneD 287159 Specdb::NmrOneD 287160 Specdb::NmrOneD 287161 Specdb::NmrOneD 287162 Specdb::NmrOneD 287163 Specdb::NmrOneD 287164 Specdb::NmrOneD 287165 Specdb::NmrOneD 287166 Specdb::NmrOneD 287167 Specdb::NmrOneD 287168 Specdb::NmrOneD 287169 Specdb::NmrOneD 287170 Specdb::NmrOneD 287171 Specdb::NmrOneD 287172 Specdb::NmrOneD 287173 Specdb::NmrOneD 287174 Specdb::MsMs 89529 Specdb::MsMs 89530 Specdb::MsMs 89531 Specdb::MsMs 152475 Specdb::MsMs 152476 Specdb::MsMs 152477 Specdb::MsMs 2322898 Specdb::MsMs 2322899 Specdb::MsMs 2322900 Specdb::MsMs 2616138 Specdb::MsMs 2616139 Specdb::MsMs 2616140 Specdb::CMs 2301 Specdb::CMs 2304 Specdb::CMs 2313 Specdb::CMs 2318 Specdb::CMs 2321 Specdb::CMs 2329 Specdb::CMs 2332 Specdb::CMs 11862 Specdb::CMs 28236 Specdb::CMs 28237 Specdb::CMs 31506 Specdb::CMs 31507 Specdb::CMs 31508 Specdb::CMs 31509 Specdb::CMs 31510 Specdb::CMs 31511 Specdb::CMs 31512 Specdb::CMs 31587 Specdb::CMs 31588 Specdb::CMs 31589 Specdb::CMs 31590 Specdb::CMs 31591 Specdb::CMs 31592 Specdb::CMs 31593 Specdb::CMs 167632 Liver Wishart DS, Feunang YD, Marcu A, Guo AC, Liang K, Vazquez-Fresno R, Sajed T, Johnson D, Li C, Karu N, Sayeeda Z, Lo E, Assempour N, Berjanskii M, Singhal S, Arndt D, Liang Y, Badran H, Grant J, Serra-Cayuela A, Liu Y, Mandal R, Neveu V, Pon A, Knox C, Wilson M, Manach C, Scalbert A: HMDB 4.0: the human metabolome database for 2018. Nucleic Acids Res. 2018 Jan 4;46(D1):D608-D617. doi: 10.1093/nar/gkx1089. 29140435 FDB023333 DB01022 5284607 4444392 C05850 18067 C00002868 Phytonadione 7027