Structure Database (LMSD)
Common Name
3-Isopropylbut-3-enoyl-CoA
Systematic Name
S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-2-hydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino]ethyl] 4-methyl-3-methylene-pentanethioate
Synonyms
- C0889
- C11949
LM ID
LMFA07050231
Formula
Exact Mass
Calculate m/z
877.188384
Sum Composition
Status
Active
3D model of 3-Isopropylbut-3-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)
WVYOQRLDVNRMEW-SVHODSNWSA-N
InChi (Click to copy)
InChI=1S/C28H46N7O17P3S/c1-15(2)16(3)10-19(37)56-9-8-30-18(36)6-7-31-26(40)23(39)28(4,5)12-49-55(46,47)52-54(44,45)48-11-17-22(51-53(41,42)43)21(38)27(50-17)35-14-34-20-24(29)32-13-33-25(20)35/h13-15,17,21-23,27,38-39H,3,6-12H2,1-2,4-5H3,(H,30,36)(H,31,40)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/t17-,21-,22-,23+,27-/m1/s1
SMILES (Click to copy)
S(C(CC(=C)C(C)C)=O)CCNC(CCNC([C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@H](N2C=NC3C(N)=NC=NC2=3)O1)O)OP(=O)(O)O)O)=O)=O
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
56
Rings
3
Aromatic Rings
2
Rotatable Bonds
23
Van der Waals Molecular Volume
717.39
Topological Polar Surface Area
365.70
Hydrogen Bond Donors
9
Hydrogen Bond Acceptors
21
logP
3.52
Molar Refractivity
199.64
Admin
Created at
-
Updated at
25th Apr 2022