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3-Indoleacryloyl-CoA

CAT: 0013-GTR19253662-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19253662-01Size:50 mg
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Description
3-Indoleacryloyl-CoA (3-Indoleacryloyl-coenzyme A) is a derivative of coenzyme A.
CAS Number
144319-98-2
Smiles
O[C@H]1[C@H] (N2C=3C (N=C2) =C (N) N=CN3) O[C@H] (COP (OP (OCC ([C@H] (C (NCCC (NCCSC (/C=C/C=4C=5C (NC4) =CC=CC5) =O) =O) =O) O) (C) C) (=O) O) (=O) O) [C@H]1OP (=O) (O) O
Molecular Formula
C32H43N8O17P3S
Molecular Weight
936.71
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

3-indoleacryloyl-coenzyme A

a chromophoric substrate analog for medium-chain fatty acyl-CoA dehydrogenase

CAS Number144319-98-2
PubChem CID6449959
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-(1H-indol-3-yl)prop-2-enethioate
Molecular FormulaC32H43N8O17P3S
Molecular Weight936.7
XLogP-3.4
Topological Polar Surface Area405
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count22
Rotatable Bond Count22
Heavy Atom Count61
Formal Charge0
Complexity1720
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=CNC5=CC=CC=C54)O
InChI
InChI=1S/C32H43N8O17P3S/c1-32(2,27(44)30(45)35-10-9-22(41)34-11-12-61-23(42)8-7-18-13-36-20-6-4-3-5-19(18)20)15-54-60(51,52)57-59(49,50)53-14-21-26(56-58(46,47)48)25(43)31(55-21)40-17-39-24-28(33)37-16-38-29(24)40/h3-8,13,16-17,21,25-27,31,36,43-44H,9-12,14-15H2,1-2H3,(H,34,41)(H,35,45)(H,49,50)(H,51,52)(H2,33,37,38)(H2,46,47,48)/b8-7+/t21-,25-,26-,27+,31-/m1/s1
InChIKey
LQFMEOXXQRDBPP-BTOWARJYSA-N
Chemical Structure
2D Structure
2D structure of 3-indoleacryloyl-coenzyme A
CAS: 144319-98-2
CID: 6449959
Formula: C32H43N8O17P3S
MW: 936.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight936.7
XLogP3-3.4
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count22
Rotatable Bond Count22
Exact Mass936.16797410
Monoisotopic Mass936.16797410
Topological Polar Surface Area405 Ų
Heavy Atom Count61
Formal Charge0
Complexity1720
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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TXB-00721-013-Indoleacryloyl-CoA
TXB-00768-013-Ketopimelyl-CoA
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TXB-00707-013-Aminobutanoyl-CoA
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