1.0
2011-09-21 00:22:15 UTC
2015-07-21 06:57:26 UTC
FDB022950
5-cis-8-cis-Tetradecadienoyl-CoA
5-cis-8-cis-Tetradecadienoyl-CoA is an acyl-Coenzyme A that accumulates during the peroxisomal β-oxidation of arachidonic acid and 6,9,12-octadecatrienoic acid via the arachidonate pathway requiring both NADPH-dependent 2,4-dienoyl-CoA reductase and delta 3,5, delta 2,4-dienoyl-CoA isomerase.(PMID 9448727) [HMDB]
5Z,8Z-tetradecadienoyl-CoA
5Z,8Z-tetradecadienoyl-Coenzyme A
cis,cis-5,8-tetradecadienoyl-CoA
cis,cis-5,8-tetradecadienoyl-Coenzime A
cis,cis-5,8-tetradecadienoyl-Coenzyme A
cis,cis-myristo-5,8-dienoyl-CoA
cis,cis-myristo-5,8-dienoyl-Coenzyme A
cis,cis-tetradeca-5,8-dienoyl-CoA
cis,cis-tetradeca-5,8-dienoyl-Coenzyme A
S-(5Z,8Z)-5,8-tetradecadienoate
S-(5Z,8Z)-5,8-tetradecadienoate CoA
S-(5Z,8Z)-5,8-tetradecadienoate Coenzyme A
S-(5Z,8Z)-5,8-tetradecadienoic acid
S-(5Z,8Z)-Tetradecadienoyl-CoA
S-(5Z,8Z)-Tetradecadienoyl-Coenzyme A
tetradeca-5Z,8Z-dienoyl-CoA
tetradeca-5Z,8Z-dienoyl-Coenzyme A
C35H58N7O17P3S
973.858
973.282273691
4-({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-(2-{[2-(tetradeca-5,8-dienoylsulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)butanimidic acid
4-[({[5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-3,3-dimethyl-N-(2-{[2-(tetradeca-5,8-dienoylsulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)butanimidic acid
68134-76-9
CCCCCC=CCC=CCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N
InChI=1S/C35H58N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h8-9,11-12,22-24,28-30,34,45-46H,4-7,10,13-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)
MJBZUCVXTFUVFY-UHFFFAOYSA-N
belongs to the class of organic compounds known as phosphatidylcholines. These are glycerophosphocholines in which the two free -OH are attached to one fatty acid each through an ester linkage.
Phosphatidylcholines
Organic compounds
Lipids and lipid-like molecules
Glycerophospholipids
Glycerophosphocholines
Aliphatic acyclic compounds
Amines
Carbonyl compounds
Carboxylic acid esters
Dialkyl phosphates
Dicarboxylic acids and derivatives
Fatty acid esters
Hydrocarbon derivatives
Organic oxides
Organic salts
Organopnictogen compounds
Phosphocholines
Tetraalkylammonium salts
Aliphatic acyclic compound
Alkyl phosphate
Amine
Carbonyl group
Carboxylic acid derivative
Carboxylic acid ester
Diacylglycero-3-phosphocholine
Dialkyl phosphate
Dicarboxylic acid or derivatives
Fatty acid ester
Fatty acyl
Hydrocarbon derivative
Organic nitrogen compound
Organic oxide
Organic oxygen compound
Organic phosphoric acid derivative
Organic salt
Organonitrogen compound
Organooxygen compound
Organopnictogen compound
Phosphocholine
Phosphoric acid ester
Quaternary ammonium salt
Tetraalkylammonium salt
Diacylglycerophosphocholines
Solid
logp
2.19
ALOGPS
logs
-2.39
ALOGPS
solubility
3.97e+00 g/l
ALOGPS
logp
-0.75
ChemAxon
pka_strongest_acidic
0.82
ChemAxon
pka_strongest_basic
6.42
ChemAxon
iupac
4-({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-(2-{[2-(tetradeca-5,8-dienoylsulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)butanimidic acid
ChemAxon
average_mass
973.858
ChemAxon
mono_mass
973.282273691
ChemAxon
smiles
CCCCCC=CCC=CCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N
ChemAxon
formula
C35H58N7O17P3S
ChemAxon
inchi
InChI=1S/C35H58N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h8-9,11-12,22-24,28-30,34,45-46H,4-7,10,13-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)
ChemAxon
inchikey
MJBZUCVXTFUVFY-UHFFFAOYSA-N
ChemAxon
polar_surface_area
370.61
ChemAxon
refractivity
230.72
ChemAxon
polarizability
92.64
ChemAxon
rotatable_bond_count
30
ChemAxon
acceptor_count
19
ChemAxon
donor_count
9
ChemAxon
physiological_charge
-4
ChemAxon
formal_charge
0
ChemAxon
HMDB02288
#<Reference:0x000055ce330f92c0>
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