1.0 2020-04-02 17:50:11 UTC 2025-11-19 03:07:52 UTC FDB097338 Phylloquinone C59H102O6 907.459 906.767641004 2-methyl-3-[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]-1,4-dihydronaphthalene-1,4-dione vitamin K [H][C@](COC(=O)CCCCCCCCCCCC)(COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCCCCCCCCCCC InChI=1S/C59H102O6/c1-4-7-10-13-16-19-22-24-26-28-30-32-33-35-37-40-43-46-49-52-58(61)64-55-56(54-63-57(60)51-48-45-42-39-21-18-15-12-9-6-3)65-59(62)53-50-47-44-41-38-36-34-31-29-27-25-23-20-17-14-11-8-5-2/h7,10,16,19,24,26,30,32,35,37,43,46,56H,4-6,8-9,11-15,17-18,20-23,25,27-29,31,33-34,36,38-42,44-45,47-55H2,1-3H3/b10-7-,19-16-,26-24-,32-30-,37-35-,46-43-/t56-/m0/s1 IDXHCFMUKBIJQY-HYHKMVTFSA-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 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 Vitamin K phylloquinones logp 8.48 ALOGPS logs -6.88 ALOGPS solubility 5.92e-05 g/l 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 907.459 ChemAxon mono_mass 906.767641004 ChemAxon smiles [H][C@](COC(=O)CCCCCCCCCCCC)(COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCCCCCCCCCCC ChemAxon formula C59H102O6 ChemAxon inchi InChI=1S/C59H102O6/c1-4-7-10-13-16-19-22-24-26-28-30-32-33-35-37-40-43-46-49-52-58(61)64-55-56(54-63-57(60)51-48-45-42-39-21-18-15-12-9-6-3)65-59(62)53-50-47-44-41-38-36-34-31-29-27-25-23-20-17-14-11-8-5-2/h7,10,16,19,24,26,30,32,35,37,43,46,56H,4-6,8-9,11-15,17-18,20-23,25,27-29,31,33-34,36,38-42,44-45,47-55H2,1-3H3/b10-7-,19-16-,26-24-,32-30-,37-35-,46-43-/t56-/m0/s1 ChemAxon inchikey IDXHCFMUKBIJQY-HYHKMVTFSA-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 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::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 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 HMDB0004198 Broccoli Type 1 specific Brassica oleracea var. italica 36774 Canola oil Type 2 Common cabbage Type 1 specific Brassica oleracea 3712 Lettuce Type 1 specific Lactuca sativa 4236 Milk (Cow) Type 2 specific 32.30125 103.0 0.25 uM Olive oil Type 2 Soybean oil Type 2 Spinach Type 1 specific Spinacia oleracea 3562