Structure Database (LMSD)
Common Name
4,8-dimethylnonanoyl-CoA
Systematic Name
4,8-dimethylnonanoyl-CoA
Synonyms
- 4,8-dimethylnonanoyl-Coenzyme A
LM ID
LMFA07050260
Formula
Exact Mass
Calculate m/z
935.266634
Sum Composition
Status
Active
No other lipid differing only in stereochemistry/bond geometry found
3D model of 4,8-dimethylnonanoyl-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.
Click on an edge to display the reaction(s).
String Representations
InChiKey (Click to copy)
YGNKJFPEXQCWDB-ANHZDMDASA-N
InChi (Click to copy)
InChI=1S/C32H56N7O17P3S/c1-19(2)7-6-8-20(3)9-10-23(41)60-14-13-34-22(40)11-12-35-30(44)27(43)32(4,5)16-53-59(50,51)56-58(48,49)52-15-21-26(55-57(45,46)47)25(42)31(54-21)39-18-38-24-28(33)36-17-37-29(24)39/h17-21,25-27,31,42-43H,6-16H2,1-5H3,(H,34,40)(H,35,44)(H,48,49)(H,50,51)(H2,33,36,37)(H2,45,46,47)/t20?,21-,25-,26-,27+,31-/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(=O)CCC(C)CCCC(C)C)C)O1)N1C=NC2C(N)=NC=NC1=2
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
60
Rings
3
Aromatic Rings
2
Rotatable Bonds
27
Van der Waals Molecular Volume
789.23
Topological Polar Surface Area
365.70
Hydrogen Bond Donors
9
Hydrogen Bond Acceptors
21
logP
5.16
Molar Refractivity
218.13
Admin
Created at
-
Updated at
25th Apr 2022