1.0 2011-09-21 00:28:33 UTC 2015-07-21 06:57:39 UTC FDB023353 3Z-dodecenoyl-CoA 3Z-dodecenoyl-CoA is an intermediate in fatty acid metabolism. 3Z-dodecenoyl-CoA is converted from trans-Dodec-2-enoyl-CoA via acyl-CoA oxidase, acyl-CoA dehydrogenase, and long-chain-acyl-CoA dehydrogenase [EC:1.3.3.6, 1.3.99.3, 1.3.99.13] [HMDB] (3Z)-dodec-3-enoyl-CoA (3Z)-dodec-3-enoyl-Coenzyme A S-[2-[3-[[(2R)-4-[[[(2R,3R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-3-onooxyoxolan-2-yl]methoxy-hydroxyoryl]oxy-hydroxyoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (Z)-dodec-3-enethioate S-[2-[3-[[(2R)-4-[[[(2R,3R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-3-onooxyoxolan-2-yl]methoxy-hydroxyoryl]oxy-hydroxyoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (Z)-dodec-3-enethioic acid S-[2-[3-[[(2R)-4-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (Z)-dodec-3-enethioate S-[2-[3-[[(2R)-4-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (Z)-dodec-3-enethioic acid C33H56N7O17P3S 947.821 947.266623627 (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-(dodec-3-enoylsulfanyl)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-(dodec-3-enoylsulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethylbutanimidic acid 2152-91-2 [H][C@](O)(C(=O)NCCC(=O)NCCSC(=O)CC=CCCCCCCCC)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/C33H56N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-24(42)61-17-16-35-23(41)14-15-36-31(45)28(44)33(2,3)19-54-60(51,52)57-59(49,50)53-18-22-27(56-58(46,47)48)26(43)32(55-22)40-21-39-25-29(34)37-20-38-30(25)40/h11-12,20-22,26-28,32,43-44H,4-10,13-19H2,1-3H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/t22-,26?,27+,28+,32-/m1/s1 XEMIVMKTVGRFTD-CQGYPEFWSA-N belongs to the class of organic compounds known as phosphatidylserines. These are glycerophosphoserines in which two fatty acids are bonded to the glycerol moiety through ester linkages. As is the case with diacylglycerols, phosphatidylserines can have many different combinations of fatty acids of varying lengths and saturation attached to the C-1 and C-2 positions. Phosphatidylserines Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphoserines Aliphatic acyclic compounds Amino acids Carbonyl compounds Carboxylic acid esters Carboxylic acids Dialkyl phosphates Fatty acid esters Hydrocarbon derivatives L-alpha-amino acids Monoalkylamines Organic oxides Organopnictogen compounds Phosphoethanolamines Tricarboxylic acids and derivatives Aliphatic acyclic compound Alkyl phosphate Alpha-amino acid Alpha-amino acid or derivatives Amine Amino acid Amino acid or derivatives Carbonyl group Carboxylic acid Carboxylic acid derivative Carboxylic acid ester Diacyl-glycerol-3-phosphoserine Dialkyl phosphate Fatty acid ester Fatty acyl Hydrocarbon derivative L-alpha-amino acid Organic nitrogen compound Organic oxide Organic oxygen compound Organic phosphoric acid derivative Organonitrogen compound Organooxygen compound Organopnictogen compound Phosphoethanolamine Phosphoric acid ester Primary aliphatic amine Primary amine Tricarboxylic acid or derivatives Solid logp 1.77 ALOGPS logs -2.33 ALOGPS solubility 4.44e+00 g/l ALOGPS logp -1.3 ChemAxon pka_strongest_acidic 0.82 ChemAxon pka_strongest_basic 6.41 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-(dodec-3-enoylsulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethylbutanimidic acid ChemAxon average_mass 947.821 ChemAxon mono_mass 947.266623627 ChemAxon smiles [H][C@](O)(C(=O)NCCC(=O)NCCSC(=O)CC=CCCCCCCCC)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 C33H56N7O17P3S ChemAxon inchi InChI=1S/C33H56N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-24(42)61-17-16-35-23(41)14-15-36-31(45)28(44)33(2,3)19-54-60(51,52)57-59(49,50)53-18-22-27(56-58(46,47)48)26(43)32(55-22)40-21-39-25-29(34)37-20-38-30(25)40/h11-12,20-22,26-28,32,43-44H,4-10,13-19H2,1-3H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/t22-,26?,27+,28+,32-/m1/s1 ChemAxon inchikey XEMIVMKTVGRFTD-CQGYPEFWSA-N ChemAxon polar_surface_area 370.61 ChemAxon refractivity 220.4 ChemAxon polarizability 90.23 ChemAxon rotatable_bond_count 29 ChemAxon acceptor_count 19 ChemAxon donor_count 9 ChemAxon physiological_charge -4 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 180030 Specdb::MsMs 180031 Specdb::MsMs 180032 Specdb::MsMs 182364 Specdb::MsMs 182365 Specdb::MsMs 182366 Specdb::NmrOneD 267448 Specdb::NmrOneD 267449 Specdb::NmrOneD 267450 Specdb::NmrOneD 267451 Specdb::NmrOneD 267452 Specdb::NmrOneD 267453 Specdb::NmrOneD 267454 Specdb::NmrOneD 267455 Specdb::NmrOneD 267456 Specdb::NmrOneD 267457 Specdb::NmrOneD 267458 Specdb::NmrOneD 267459 Specdb::NmrOneD 267460 Specdb::NmrOneD 267461 Specdb::NmrOneD 267462 Specdb::NmrOneD 267463 Specdb::NmrOneD 267464 Specdb::NmrOneD 267465 Specdb::NmrOneD 267466 Specdb::NmrOneD 267467 HMDB04257 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 1-acyl-sn-glycerol-3-phosphate acyltransferase alpha Q99943 AGPAT1 1-acyl-sn-glycerol-3-phosphate acyltransferase beta O15120 AGPAT2 1-acyl-sn-glycerol-3-phosphate acyltransferase delta Q9NRZ5 AGPAT4 1-acyl-sn-glycerol-3-phosphate acyltransferase epsilon Q9NUQ2 AGPAT5 1-acyl-sn-glycerol-3-phosphate acyltransferase gamma Q9NRZ7 AGPAT3 2-acylglycerol O-acyltransferase 1 Q96PD6 MOGAT1 2-acylglycerol O-acyltransferase 2 Q3SYC2 MOGAT2 2-acylglycerol O-acyltransferase 3 Q86VF5 MOGAT3 2-oxoisovalerate dehydrogenase subunit beta, mitochondrial P21953 BCKDHB 3-ketoacyl-CoA thiolase, mitochondrial P42765 ACAA2 3-ketoacyl-CoA thiolase, peroxisomal P09110 ACAA1 Acyl-CoA dehydrogenase family member 10 Q6JQN1 ACAD10 Acyl-CoA dehydrogenase family member 11 Q709F0 ACAD11 Acyl-CoA synthetase family member 2, mitochondrial Q96CM8 ACSF2 Acyl-CoA synthetase family member 3, mitochondrial Q4G176 ACSF3 Acyl-CoA synthetase family member 4 Q4L235 AASDH Acyl-CoA wax alcohol acyltransferase 1 Q58HT5 AWAT1 Acyl-CoA wax alcohol acyltransferase 2 Q6E213 AWAT2 Acyl-CoA-binding protein P07108 DBI Acyl-coenzyme A thioesterase 1 Q86TX2 ACOT1 Acyl-coenzyme A thioesterase 11 Q8WXI4 ACOT11 Acyl-coenzyme A thioesterase 2, mitochondrial P49753 ACOT2 Acyl-coenzyme A thioesterase 4 Q8N9L9 ACOT4 Acyl-coenzyme A thioesterase 8 O14734 ACOT8 Acyl-coenzyme A thioesterase 9, mitochondrial Q9Y305 ACOT9 Bile acid-CoA:amino acid N-acyltransferase Q14032 BAAT Bile acyl-CoA synthetase Q9Y2P5 SLC27A5 Cytosolic acyl coenzyme A thioester hydrolase O00154 ACOT7 Cytosolic acyl coenzyme A thioester hydrolase-like Q6ZUV0 ACOT7L Diacylglycerol O-acyltransferase 1 O75907 DGAT1 Diacylglycerol O-acyltransferase 2 Q96PD7 DGAT2 Diacylglycerol O-acyltransferase 2-like protein 6 Q6ZPD8 DGAT2L6 Dihydroxyacetone phosphate acyltransferase O15228 GNPAT Enoyl-CoA delta isomerase 1, mitochondrial P42126 ECI1 Enoyl-CoA delta isomerase 2, mitochondrial O75521 ECI2 Fatty acid-binding protein, heart P05413 FABP3 Fatty acyl-CoA reductase 1 Q8WVX9 FAR1 Fatty acyl-CoA reductase 2 Q96K12 FAR2 Glycerol-3-phosphate acyltransferase 1, mitochondrial Q9HCL2 GPAM Glycerol-3-phosphate acyltransferase 2, mitochondrial Q6NUI2 GPAT2 Glycerol-3-phosphate acyltransferase 3 Q53EU6 AGPAT9 Glycerol-3-phosphate acyltransferase 4 Q86UL3 AGPAT6 Glycine N-acyltransferase Q6IB77 GLYAT Glycine N-acyltransferase-like protein 1 Q969I3 GLYATL1 Glycine N-acyltransferase-like protein 2 Q8WU03 GLYATL2 Hepatic triacylglycerol lipase P11150 LIPC Lipoamide acyltransferase component of branched-chain alpha-keto acid dehydrogenase complex, mitochondrial P11182 DBT Long-chain fatty acid transport protein 3 Q5K4L6 SLC27A3 Long-chain fatty acid transport protein 4 Q6P1M0 SLC27A4 Long-chain-fatty-acid--CoA ligase ACSBG1 Q96GR2 ACSBG1 Long-chain-fatty-acid--CoA ligase ACSBG2 Q5FVE4 ACSBG2 Lysocardiolipin acyltransferase 1 Q6UWP7 LCLAT1 Lysophospholipid acyltransferase 5 Q6P1A2 LPCAT3 Lysophospholipid acyltransferase LPCAT4 Q643R3 LPCAT4 Nef-associated protein 1 Q9BU70 C9orf156 Peroxisomal trans-2-enoyl-CoA reductase Q9BY49 PECR Peroxisome proliferator-activated receptor alpha Q07869 PPARA Peroxisome proliferator-activated receptor delta Q03181 PPARD Peroxisome proliferator-activated receptor gamma P37231 PPARG Putative diacylglycerol O-acyltransferase 2-like protein 7 Q6IED9 DGAT2L7 Sterol O-acyltransferase 1 P35610 SOAT1 Sterol O-acyltransferase 2 O75908 SOAT2 Trifunctional enzyme subunit beta, mitochondrial P55084 HADHB Very long-chain acyl-CoA synthetase O14975 SLC27A2