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Trans-Feruloyl-CoA

CAT: 0804-HY-CE02017Size: 1 EachDry Ice: NoHazardous: No
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Description
Trans-Feruloyl-CoA (Coenzyme A, S-[3- (4-hydroxy-3-methoxyphenyl) -2-propenoate], (E) -) is a coenzyme A derivative[1].
CAS Number
142185-30-6
Product Name Alternative
Trans-Feruloyl-coenzyme A
UNSPSC
12352005
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=C/C2=CC(OC)=C(O)C=C2)=O)=O)=O)(O)=O)(O)=O)O[C@H]1N3C=NC4=C(N)N=CN=C43
Molecular Formula
C31H44N7O19P3S
Molecular Weight
943.70
References & Citations
[1]trans-Feruloyl-CoA
Shipping Conditions
Room temperature
Scientific Category
Enzyme
Clinical Information
No Development Reported

Chemical Information

trans-Feruloyl-CoA

Feruloyl-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of ferulic acid. It is functionally related to a coenzyme A and a trans-ferulic acid. It is a conjugate acid of a feruloyl-CoA(4-).

CAS Number142185-30-6
PubChem CID11966129
IUPAC NameS-[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]ethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enethioate
Molecular FormulaC31H44N7O19P3S
Molecular Weight943.7
XLogP-3.9
Topological Polar Surface Area418
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count24
Rotatable Bond Count23
Heavy Atom Count61
Formal Charge0
Complexity1680
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(=C(C=C4)O)OC)O
InChI
InChI=1S/C31H44N7O19P3S/c1-31(2,26(43)29(44)34-9-8-21(40)33-10-11-61-22(41)7-5-17-4-6-18(39)19(12-17)52-3)14-54-60(50,51)57-59(48,49)53-13-20-25(56-58(45,46)47)24(42)30(55-20)38-16-37-23-27(32)35-15-36-28(23)38/h4-7,12,15-16,20,24-26,30,39,42-43H,8-11,13-14H2,1-3H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/b7-5+/t20-,24-,25-,26+,30-/m1/s1
InChIKey
GBXZVJQQDAJGSO-NBXNMEGSSA-N
Chemical Structure
2D Structure
2D structure of trans-Feruloyl-CoA
CAS: 142185-30-6
CID: 11966129
Formula: C31H44N7O19P3S
MW: 943.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight943.7
XLogP3-3.9
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count24
Rotatable Bond Count23
Exact Mass943.16255437
Monoisotopic Mass943.16255437
Topological Polar Surface Area418 Ų
Heavy Atom Count61
Formal Charge0
Complexity1680
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
TYD-04391-01Trans-Feruloyl-CoA
M31066-01N-trans-Feruloyl-3-methoxytyramine
MBS5822888S-(-)-N-trans-Feruloyl normetanephrine
GTR19219238S- (-) -N-trans-Feruloyl normetanephrine
GTR192605823-O-trans-Feruloyl euscaphic acid
MBS1027733-01Recombinant Nicotiana tabacum Feruloyl-CoA thioesterase
GTR19236904-01N-trans-p-Coumaroyl-N-trans-feruloyl-3-hydroxy-cadaverine
GTR19269424N-trans-p-Coumaroyl-N'-trans-feruloyl-3-hydroxy-cadaverine
GTR19268822-01Trans-Crotonyl CoA
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