Structure Database (LMSD)
Common Name
trans-feruloyl-CoA
Systematic Name
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
Synonyms
- trans-4-hydroxy-3-methoxycinnamoyl-CoA
- trans-4-hydroxy-3-methoxycinnamoyl-coenzyme A
- trans-feruloyl-coenzyme A
LM ID
LMFA07050392
Status
Active
Exact Mass
Calculate m/z
943.162564
Formula
Abbrev
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
GBXZVJQQDAJGSO-NBXNMEGSSA-N
InChi (Click to copy)
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
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/C2C=C(OC)C(O)=CC=2)=O)C)O1)N1C=NC2C(N)=NC=NC1=2
References
Calculated Physicochemical Properties
Heavy Atoms
61
Rings
4
Aromatic Rings
3
Rotatable Bonds
23
Van der Waals Molecular Volume
755.69
Topological Polar Surface Area
395.16
Hydrogen Bond Donors
10
Hydrogen Bond Acceptors
23
logP
3.34
Molar Refractivity
214.74
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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Admin
Created at
-
Updated at
25th Apr 2022