Structure Database (LMSD)
Common Name
3-methylbut-2-enoyl-CoA
Systematic Name
3-methyl-2-butenoyl-CoA
Synonyms
- 3,3-dimethacrylyl-CoA
- 3,3-dimethacrylyl-coenzyme A
- DMA-CoA
- S-(3-Methyl-crotonoyl)-coenzym-A
- S-(3-methylcrotonoyl)-coenzyme-A
- beta,beta-dimethacrylyl-CoA
- beta,beta-dimethacrylyl-coenzyme A
LM ID
LMFA07050232
Formula
Exact Mass
Calculate m/z
849.157084
Sum Composition
Status
Active
3D model of 3-methylbut-2-enoyl-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)
BXIPALATIYNHJN-ZMHDXICWSA-N
InChi (Click to copy)
InChI=1S/C26H42N7O17P3S/c1-14(2)9-17(35)54-8-7-28-16(34)5-6-29-24(38)21(37)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-20(49-51(39,40)41)19(36)25(48-15)33-13-32-18-22(27)30-12-31-23(18)33/h9,12-13,15,19-21,25,36-37H,5-8,10-11H2,1-4H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t15-,19-,20-,21+,25-/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)[C@@H](O)C(=O)NCCC(=O)NCCSC(/C=C(\C)/C)=O)O1)N1C=NC2C(N)=NC=NC1=2
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
54
Rings
3
Aromatic Rings
2
Rotatable Bonds
21
Van der Waals Molecular Volume
682.79
Topological Polar Surface Area
365.70
Hydrogen Bond Donors
9
Hydrogen Bond Acceptors
21
logP
2.88
Molar Refractivity
190.48
Admin
Created at
-
Updated at
25th Apr 2022