Structure Database (LMSD)
Common Name
Cinnamoyl-CoA
Systematic Name
3-Phenyl-2E-propenoyl-CoA
Synonyms
- 3-phenylacryloyl-CoA
- 3-phenylacryloyl-coenzyme A
- 3-phenylprop-2-enoyl-coenzyme A
- benzylideneacetyl-CoA
- benzylideneacetyl-coenzyme A
- beta-phenylacryloyl-CoA
- beta-phenylacryloyl-coenzyme A
- cinnamoyl-coenzyme A
LM ID
LMFA07050294
Formula
Exact Mass
Calculate m/z
897.157084
Sum Composition
Status
Active
3D model of Cinnamoyl-CoA
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Reactions
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Reactions are shown if the E.C. number of the enzyme catalysing it is annotated in the UniProt database for a species belonging to the selected taxonomic class.
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String Representations
InChiKey (Click to copy)
JVNVHNHITFVWIX-FUEUKBNZSA-N
InChi (Click to copy)
InChI=1S/C30H42N7O17P3S/c1-30(2,25(41)28(42)33-11-10-20(38)32-12-13-58-21(39)9-8-18-6-4-3-5-7-18)15-51-57(48,49)54-56(46,47)50-14-19-24(53-55(43,44)45)23(40)29(52-19)37-17-36-22-26(31)34-16-35-27(22)37/h3-9,16-17,19,23-25,29,40-41H,10-15H2,1-2H3,(H,32,38)(H,33,42)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/t19-,23-,24-,25+,29-/m1/s1
SMILES (Click to copy)
[C@@H]1([C@H](O)[C@H](OP(=O)(O)O)[C@@H](COP(O)(=O)OP(O)(=O)OCC(C)([C@@H](O)C(=O)NCCC(=O)NCCSC(C=C([H])C2C=CC=CC=2)=O)C)O1)N1C=NC2C(N)=NC=NC1=2
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
58
Rings
4
Aromatic Rings
3
Rotatable Bonds
22
Van der Waals Molecular Volume
720.81
Topological Polar Surface Area
365.70
Hydrogen Bond Donors
9
Hydrogen Bond Acceptors
21
logP
3.63
Molar Refractivity
206.52
Admin
Created at
-
Updated at
25th Apr 2022