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
No other lipid differing only in stereochemistry/bond geometry found
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
Main
Classification
Category
Main Class
Sub Class
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
References
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
Reactions
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Admin
Created at
-
Updated at
25th Apr 2022