Structure Database (LMSD)
Common Name
Butyryl-CoA
Systematic Name
3'-phosphoadenosine 5'-(3-{(3R)-4-[(3-{[2-(butanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl} dihydrogen diphosphate)
Synonyms
- 4:0-CoA
- Butyryl-CoA
- Butyryl-coa
- Butyryl-coenzyme A
- C4:0-CoA
- Coenzyme A, S-butanoate
- S-Butyryl-coenzym-A
- S-butanoyl-CoA
- S-butanoyl-coenzyme A
- S-butyryl-CoA
- S-butyryl-coenzyme A
- butanoyl-CoA
- butanoyl-coenzyme A
LM ID
LMFA07050292
Formula
Exact Mass
Calculate m/z
837.157084
Sum Composition
Status
Active
3D model of Butyryl-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)
CRFNGMNYKDXRTN-CITAKDKDSA-N
InChi (Click to copy)
InChI=1S/C25H42N7O17P3S/c1-4-5-16(34)53-9-8-27-15(33)6-7-28-23(37)20(36)25(2,3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h12-14,18-20,24,35-36H,4-11H2,1-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/t14-,18-,19-,20+,24-/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(CCC)=O)C)O1)N1C=NC2C(N)=NC=NC1=2
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
53
Rings
3
Aromatic Rings
2
Rotatable Bonds
22
Van der Waals Molecular Volume
668.13
Topological Polar Surface Area
365.70
Hydrogen Bond Donors
9
Hydrogen Bond Acceptors
21
logP
2.72
Molar Refractivity
185.95
Admin
Created at
-
Updated at
25th Apr 2022