1.0 2011-09-21 00:21:14 UTC 2015-07-21 06:57:24 UTC FDB022893 3-trans,5-cis-Octadienoyl-CoA 3-trans,5-cis-Octadienoyl-CoA is a metabolite formed during the beta-oxidation of unsaturated fatty acids with double bonds extending from odd-numbered carbon atoms by mitochondrial delta 3,delta 2-enoyl-CoA isomerase (EC 5.3.3.8) from 2-trans-5-cis-octadienoyl-CoA. 2-trans-5-cis-octadienoyl-CoA is formed by medium-chain acyl-CoA dehydrogenase (EC 1.3.99.3) from 5-cis-Octenoyl-CoA, a putative metabolite of linolenic acid.(PMID 1495956) [HMDB] S-[(3E,5Z)-3,5-octadienoate S-[(3E,5Z)-3,5-octadienoate CoA S-[(3E,5Z)-3,5-octadienoate Coenzyme A S-[(3E,5Z)-3,5-octadienoic acid C30H48N7O16P3S 887.726 887.209108749 4-({[({[(2S,3S,4R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonomethyl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-[2-({2-[(2E)-octa-2,4-dienoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid 4-[({[(2S,3S,4R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonomethyl)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-3,3-dimethyl-N-[2-({2-[(2E)-octa-2,4-dienoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid 214769-63-8 CCCC=C\C=C\C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])OC([C@@](O)([H])[C@]1([H])CP(O)(O)=O)N1C=NC2=C(N)N=CN=C12 InChI=1S/C30H48N7O16P3S/c1-4-5-6-7-8-9-22(39)57-13-12-32-21(38)10-11-33-28(42)25(41)30(2,3)16-51-56(48,49)53-55(46,47)50-14-20-19(15-54(43,44)45)24(40)29(52-20)37-18-36-23-26(31)34-17-35-27(23)37/h6-9,17-20,24-25,29,40-41H,4-5,10-16H2,1-3H3,(H,32,38)(H,33,42)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/b7-6?,9-8+/t19-,20-,24-,25?,29?/m1/s1 YHRBHCTXYJGORE-QOBMWCJHSA-N belongs to the class of organic compounds known as purine 3'-deoxyribonucleoside diphosphates. These are purine nucleotides with diphosphate group linked to the ribose moiety lacking a hydroxyl group at position 3. Purine 3'-deoxyribonucleoside diphosphates Organic compounds Nucleosides, nucleotides, and analogues Purine nucleotides Purine deoxyribonucleotides Aromatic heteropolycyclic compounds 6-aminopurines Aminopyrimidines and derivatives Azacyclic compounds Beta amino acids and derivatives Carbonyl compounds Carbothioic S-esters Fatty acyl thioesters Heteroaromatic compounds Hydrocarbon derivatives Imidolactams Monoalkyl phosphates Monosaccharide phosphates N-acyl amines N-substituted imidazoles Organic oxides Organic phosphonic acids Organic pyrophosphates Organophosphorus compounds Organopnictogen compounds Oxacyclic compounds Pentose phosphates Primary amines Secondary alcohols Secondary carboxylic acid amides Sulfenyl compounds Tetrahydrofurans Thioesters 6-aminopurine Alcohol Alkyl phosphate Amine Amino acid or derivatives Aminopyrimidine Aromatic heteropolycyclic compound Azacycle Azole Beta amino acid or derivatives Carbonyl group Carbothioic s-ester Carboxamide group Carboxylic acid derivative Fatty acyl Fatty acyl thioester Fatty amide Heteroaromatic compound Hydrocarbon derivative Imidazole Imidazopyrimidine Imidolactam Monoalkyl phosphate Monosaccharide Monosaccharide phosphate N-acyl-amine N-substituted imidazole Organic nitrogen compound Organic oxide Organic oxygen compound Organic phosphoric acid derivative Organic pyrophosphate Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organophosphonic acid Organophosphonic acid derivative Organophosphorus compound Organopnictogen compound Organosulfur compound Oxacycle Pentose monosaccharide Pentose phosphate Pentose-5-phosphate Phosphoric acid ester Primary amine Purine Purine 3'-deoxyribonucleoside diphosphate Pyrimidine Secondary alcohol Secondary carboxylic acid amide Sulfenyl compound Tetrahydrofuran Thiocarboxylic acid ester Thiocarboxylic acid or derivatives Solid logp 0.68 ALOGPS logs -2.28 ALOGPS solubility 4.67e+00 g/l ALOGPS logp -1.6 ChemAxon pka_strongest_acidic 1.53 ChemAxon pka_strongest_basic 4.17 ChemAxon iupac 4-({[({[(2S,3S,4R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonomethyl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-[2-({2-[(2E)-octa-2,4-dienoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid ChemAxon average_mass 887.726 ChemAxon mono_mass 887.209108749 ChemAxon smiles CCCC=C\C=C\C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])OC([C@@](O)([H])[C@]1([H])CP(O)(O)=O)N1C=NC2=C(N)N=CN=C12 ChemAxon formula C30H48N7O16P3S ChemAxon inchi InChI=1S/C30H48N7O16P3S/c1-4-5-6-7-8-9-22(39)57-13-12-32-21(38)10-11-33-28(42)25(41)30(2,3)16-51-56(48,49)53-55(46,47)50-14-20-19(15-54(43,44)45)24(40)29(52-20)37-18-36-23-26(31)34-17-35-27(23)37/h6-9,17-20,24-25,29,40-41H,4-5,10-16H2,1-3H3,(H,32,38)(H,33,42)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/b7-6?,9-8+/t19-,20-,24-,25?,29?/m1/s1 ChemAxon inchikey YHRBHCTXYJGORE-QOBMWCJHSA-N ChemAxon polar_surface_area 361.38 ChemAxon refractivity 206.15 ChemAxon polarizability 83.6 ChemAxon rotatable_bond_count 24 ChemAxon acceptor_count 19 ChemAxon donor_count 9 ChemAxon physiological_charge -3 ChemAxon formal_charge 0 ChemAxon HMDB02185 #<Reference:0x000055ce328d9568> #<Reference:0x000055ce328d92c0> #<Reference:0x000055ce328d9040> 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 Delta(3,5)-Delta(2,4)-dienoyl-CoA isomerase, mitochondrial Q13011 ECH1 Enoyl-CoA delta isomerase 1, mitochondrial P42126 ECI1