Structure Database (LMSD)
Common Name
3-isopropenylpimeloyl-CoA
Systematic Name
3-isopropenyl-7-carboxy-heptanoyl-CoA
Synonyms
- 3-Isopropenylpimelyl-coenzyme A
- 3-isopropenylpimeloyl-coenzyme A
LM ID
LMFA07050229
Formula
Exact Mass
Calculate m/z
949.209514
Sum Composition
Status
Active
3D model of 3-isopropenylpimeloyl-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)
IUBHAICAISWSAN-IHEBCORQSA-N
InChi (Click to copy)
InChI=1S/C31H50N7O19P3S/c1-17(2)18(6-5-7-21(40)41)12-22(42)61-11-10-33-20(39)8-9-34-29(45)26(44)31(3,4)14-54-60(51,52)57-59(49,50)53-13-19-25(56-58(46,47)48)24(43)30(55-19)38-16-37-23-27(32)35-15-36-28(23)38/h15-16,18-19,24-26,30,43-44H,1,5-14H2,2-4H3,(H,33,39)(H,34,45)(H,40,41)(H,49,50)(H,51,52)(H2,32,35,36)(H2,46,47,48)/t18?,19-,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)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(C(=C)C)CCCC(=O)O)O1)N1C=NC2C(N)=NC=NC1=2
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
61
Rings
3
Aromatic Rings
2
Rotatable Bonds
27
Van der Waals Molecular Volume
784.23
Topological Polar Surface Area
403.00
Hydrogen Bond Donors
10
Hydrogen Bond Acceptors
23
logP
3.75
Molar Refractivity
215.45
Admin
Created at
-
Updated at
25th Apr 2022