P. aeruginosa Metabolome Database: trans-Δ<SUP>2</SUP>, cis-Δ<SUP>4</SUP>-decadienoyl-CoA (PAMDB110404)

Identification Taxonomy Physical Properties Biological Properties Spectra Concentrations Links References Enzymes Transporters

Proteins (3280)

Record Information
Version	1.0
Update Date	1/22/2018 11:54:54 AM
Metabolite ID	PAMDB110404
Identification
Name:	trans-Δ², cis-Δ⁴-decadienoyl-CoA
Description:	Not Available
Structure	🔍MOL SDF PDB SMILES InChI View Structure Structure for trans-Δ², cis-Δ⁴-decadienoyl-CoA (PAMDB110404)
Synonyms:	a CoA derivative a CoA-activated compound' WIDTH 332);" onmouseout="return nd();">a coenzyme A-activated compound → a 2-enoyl-CoA → a medium-chain 2-enoyl-CoA → a medium-chain trans-2,3-dehydroacyl-CoA
	an ester → a thioester → a coenzyme A-activated compound → a 2-enoyl-CoA → a trans-2-enoyl-CoA → a medium-chain trans-2,3-dehydroacyl-CoA

Chemical Formula: C₃₁H₄₆N₇O₁₇P₃S Average Molecular Weight: 913.72Monoisotopic Molecular Weight: 917.2196734371InChI Key: FASAKYLWSRDQOH-IMVFQKDNSA-JInChI: InChI=1S/C31H50N7O17P3S/c1-4-5-6-7-8-9-10-11-22(40)59-15-14-33-21(39)12-13-34-29(43)26(42)31(2,3)17-52-58(49,50)55-57(47,48)51-16-20-25(54-56(44,45)46)24(41)30(53-20)38-19-37-23-27(32)35-18-36-28(23)38/h8-11,18-20,24-26,30,41-42H,4-7,12-17H2,1-3H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/p-4/b9-8-,11-10+/t20-,24-,25-,26+,30-/m1/s1CAS number: Not AvailableIUPAC Name:Not Available Traditional IUPAC Name: Not AvailableSMILES:CCCCCC=CC=CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(OP(=O)(OCC1(C(OP([O-])(=O)[O-])C(O)C(O1)N3(C2(=C(C(N)=NC=N2)N=C3))))[O-])[O-] Chemical Taxonomy Taxonomy DescriptionThis compound belongs to the class of organic compounds known as medium-chain 2-enoyl coas. These are organic compounds containing a coenzyme A substructure linked to a medium-chain 2-enoyl chain of 5 to 12 carbon atoms. Kingdom Organic compounds Super ClassLipids and lipid-like molecules Class Fatty Acyls Sub ClassFatty acyl thioesters Direct Parent Medium-chain 2-enoyl CoAs Alternative Parents

Substituents

Coenzyme a or derivatives
Purine ribonucleoside 3',5'-bisphosphate
Purine ribonucleoside bisphosphate
Purine ribonucleoside diphosphate
Pentose phosphate
Pentose-5-phosphate
Ribonucleoside 3'-phosphate
Beta amino acid or derivatives
Glycosyl compound
N-glycosyl compound
6-aminopurine
Monosaccharide phosphate
Organic pyrophosphate
Imidazopyrimidine
Purine
Aminopyrimidine
N-substituted imidazole
Alkyl phosphate
Organic phosphoric acid derivative
N-acyl-amine
Monosaccharide
Pyrimidine
Fatty amide
Phosphoric acid ester
Imidolactam
Tetrahydrofuran
Imidazole
Heteroaromatic compound
Azole
Thiocarboxylic acid ester
Carbothioic s-ester
Amino acid or derivatives
Carboxamide group
Secondary carboxylic acid amide
Secondary alcohol
Thiocarboxylic acid or derivatives
Sulfenyl compound
Organoheterocyclic compound
Azacycle
Carboxylic acid derivative
Oxacycle
Alcohol
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Carbonyl group
Primary amine
Organic oxide
Amine
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic anion
Aromatic heteropolycyclic compound

Molecular Framework Aromatic heteropolycyclic compoundsExternal Descriptors

a \u003ci\u003etrans\u003c/i\u003e-2-enoyl-CoA (T2-C4-DECADIENYL-COA)

Physical PropertiesState: Not AvailableCharge:Not Available Melting point: Not AvailableExperimental Properties: Not AvailablePredicted Properties

Property	Value	Source
Molecular Weight	913.722 g/mol	PubChem
XLogP3-AA	-2.4	PubChem
Hydrogen Bond Donor Count	5	PubChem
Hydrogen Bond Acceptor Count	22	PubChem
Rotatable Bond Count	25	PubChem
Exact Mass	913.188 g/mol	PubChem
Monoisotopic Mass	913.188 g/mol	PubChem
Topological Polar Surface Area	400 A^2	PubChem
Heavy Atom Count	59	PubChem
Formal Charge	-4	PubChem
Complexity	1580	PubChem
Isotope Atom Count	0	PubChem
Defined Atom Stereocenter Count	4	PubChem
Undefined Atom Stereocenter Count	1	PubChem
Defined Bond Stereocenter Count	2	PubChem
Undefined Bond Stereocenter Count	0	PubChem
Covalently-Bonded Unit Count	1	PubChem

Biological PropertiesCellular Locations: Not AvailableReactions:

Pathways:

Not Available

Resource	Link
PubChem	25246199

trans-Δ2, cis-Δ4-decadienoyl-CoA (PAMDB110404)

Structure for trans-Δ2, cis-Δ4-decadienoyl-CoA (PAMDB110404)

trans-Δ², cis-Δ⁴-decadienoyl-CoA (PAMDB110404)

Structure for trans-Δ², cis-Δ⁴-decadienoyl-CoA (PAMDB110404)