1.0 2011-09-21 00:37:39 UTC 2015-07-21 06:57:57 UTC FDB023961 trans-2-Methyl-5-isopropylhexa-2,5-dienoyl-CoA trans-2-Methyl-5-isopropylhexa-2,5-dienoyl-CoA is an intermediate in Limonene and pinene degradation. trans-2-Methyl-5-isopropylhexa-2,5-dienoyl-CoA is the 4th to last step in the synthesis of 3-Isopropylbut-3-enoic acid and is converted from trans-2-Methyl-5-isopropylhexa-2,5-dienoic acid via the enzyme (E6.2.1.-). It is then converted to 3-Hydroxy-2,6-dimethyl-5-methylene-heptanoyl-CoA via the enzyme paaG (E4.2.1.17). [HMDB] C31H50N7O17P3S 917.752 917.219673435 (2R)-4-({[({[(2R,3R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-N-[2-({2-[(2,6-dimethyl-5-methylidenehept-2-enoyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-2-hydroxy-3,3-dimethylbutanimidic acid (2R)-4-[({[(2R,3R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-N-[2-({2-[(2,6-dimethyl-5-methylidenehept-2-enoyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-2-hydroxy-3,3-dimethylbutanimidic acid [H][C@](O)(C(=O)NCCC(=O)NCCSC(=O)C(C)=CCC(=C)C(C)C)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@]([H])(C(O)[C@@]1([H])OP(O)(O)=O)N1C=NC2=C1N=CN=C2N InChI=1S/C31H50N7O17P3S/c1-17(2)18(3)7-8-19(4)30(43)59-12-11-33-21(39)9-10-34-28(42)25(41)31(5,6)14-52-58(49,50)55-57(47,48)51-13-20-24(54-56(44,45)46)23(40)29(53-20)38-16-37-22-26(32)35-15-36-27(22)38/h8,15-17,20,23-25,29,40-41H,3,7,9-14H2,1-2,4-6H3,(H,33,39)(H,34,42)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/t20-,23?,24+,25+,29-/m1/s1 MPYXOYHSKAAPLW-DNINJSPSSA-N belongs to the class of chemical entities known as acyl coas. These are organic compounds containing a coenzyme A substructure linked to an acyl chain. Acyl CoAs Chemical entities Organic compounds Lipids and lipid-like molecules Fatty Acyls Solid logp 0.73 ALOGPS logs -2.28 ALOGPS solubility 4.86e+00 g/l ALOGPS logp -0.91 ChemAxon pka_strongest_acidic 0.82 ChemAxon pka_strongest_basic 4.16 ChemAxon iupac (2R)-4-({[({[(2R,3R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-N-[2-({2-[(2,6-dimethyl-5-methylidenehept-2-enoyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-2-hydroxy-3,3-dimethylbutanimidic acid ChemAxon average_mass 917.752 ChemAxon mono_mass 917.219673435 ChemAxon smiles [H][C@](O)(C(=O)NCCC(=O)NCCSC(=O)C(C)=CCC(=C)C(C)C)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@]([H])(C(O)[C@@]1([H])OP(O)(O)=O)N1C=NC2=C1N=CN=C2N ChemAxon formula C31H50N7O17P3S ChemAxon inchi InChI=1S/C31H50N7O17P3S/c1-17(2)18(3)7-8-19(4)30(43)59-12-11-33-21(39)9-10-34-28(42)25(41)31(5,6)14-52-58(49,50)55-57(47,48)51-13-20-24(54-56(44,45)46)23(40)29(53-20)38-16-37-22-26(32)35-15-36-27(22)38/h8,15-17,20,23-25,29,40-41H,3,7,9-14H2,1-2,4-6H3,(H,33,39)(H,34,42)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/t20-,23?,24+,25+,29-/m1/s1 ChemAxon inchikey MPYXOYHSKAAPLW-DNINJSPSSA-N ChemAxon polar_surface_area 370.61 ChemAxon refractivity 210.61 ChemAxon polarizability 85.26 ChemAxon rotatable_bond_count 24 ChemAxon acceptor_count 19 ChemAxon donor_count 9 ChemAxon physiological_charge -4 ChemAxon formal_charge 0 ChemAxon HMDB06530 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 Enoyl-CoA hydratase, mitochondrial P30084 ECHS1