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(E) -2-Benzylidenesuccinyl-CoA

CAT: 0804-HY-CE00315Size: 1 EachDry Ice: NoHazardous: No
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Description
(E) -2-Benzylidenesuccinyl-CoA ((E) -2-Benzylidenesuccinyl-coenzyme A) is an acyl-CoA.
CAS Number
521064-45-9
Product Name Alternative
(E) -2-Benzylidenesuccinyl-coenzyme A
UNSPSC
12352204
Target
Biochemical Assay Reagents
Related Pathways
Others
Applications
Metabolism-protein/nucleotide metabolism
Field of Research
Metabolic Disease
Smiles
O[C@@H]1[C@H](OP(O)(O)=O)[C@@H](COP(OP(OCC(C)(C)[C@@H](O)C(NCCC(NCCSC(/C(CC(O)=O)=C/C2=CC=CC=C2)=O)=O)=O)(O)=O)(O)=O)O[C@H]1N3C=NC4=C(N)N=CN=C43
Molecular Formula
C32H44N7O19P3S
Molecular Weight
955.71
References & Citations
[1] (E) -2-Benzylidenesuccinyl-CoA
Shipping Conditions
Room temperature
Scientific Category
Enzyme
Clinical Information
No Development Reported

Chemical Information

(E)-2-benzylidenesuccinyl-CoA

(E)-2-benzylidenesuccinyl-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (E)-2-benzylidenesuccinic acid. It is a conjugate acid of an (E)-2-benzylidenesuccinyl-CoA(5-).

CAS Number521064-45-9
PubChem CID9543003
IUPAC Name(E)-3-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanylcarbonyl]-4-phenylbut-3-enoic acid
Molecular FormulaC32H44N7O19P3S
Molecular Weight955.7
XLogP-4.1
Topological Polar Surface Area426
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count24
Rotatable Bond Count24
Heavy Atom Count62
Formal Charge0
Complexity1760
SMILES
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)/C(=C/C4=CC=CC=C4)/CC(=O)O)O
InChI
InChI=1S/C32H44N7O19P3S/c1-32(2,26(44)29(45)35-9-8-21(40)34-10-11-62-31(46)19(13-22(41)42)12-18-6-4-3-5-7-18)15-55-61(52,53)58-60(50,51)54-14-20-25(57-59(47,48)49)24(43)30(56-20)39-17-38-23-27(33)36-16-37-28(23)39/h3-7,12,16-17,20,24-26,30,43-44H,8-11,13-15H2,1-2H3,(H,34,40)(H,35,45)(H,41,42)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/b19-12+/t20-,24-,25-,26+,30-/m1/s1
InChIKey
CIZCKPNGZPENDV-RUCZCKOISA-N
Chemical Structure
2D Structure
2D structure of (E)-2-benzylidenesuccinyl-CoA
CAS: 521064-45-9
CID: 9543003
Formula: C32H44N7O19P3S
MW: 955.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight955.7
XLogP3-4.1
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count24
Rotatable Bond Count24
Exact Mass955.16255437
Monoisotopic Mass955.16255437
Topological Polar Surface Area426 Ų
Heavy Atom Count62
Formal Charge0
Complexity1760
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
TXB-00713-01(E) -2-Benzylidenesuccinyl-CoA
TYD-02201-012,2-Dimethylpentanedioyl-CoA
TYD-02445-012-Hydroxydecanoyl-CoA
TYD-02441-012-Hydroxyundecanoyl-CoA
TYD-02411-012-Methylleucine-CoA
TYD-02370-012-Hydroxyglutaryl-CoA
TYD-02363-012-Carboxylauroyl-CoA
TYD-02238-012-Difluoromethylpentadecanoyl-CoA
TYD-02137-012-Carboxypropyl-CoA
TXB-00772-012-Oxopentanedicarboxyl-CoA

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