Structure Database (LMSD)
Common Name
4,8,12-trimethyltridecanoyl-CoA
Systematic Name
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(4,8,12-trimethyltridecanoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}
Synonyms
- 4,8,12-TMTD-CoA
- 4,8,12-trimethyltridecanoyl-coenzyme A
- 4,8,12-trimethyltridecylyl-CoA
- 4,8,12-trimethyltridecylyl-coenzyme A
LM ID
LMFA07050259
Formula
Exact Mass
Calculate m/z
1005.344884
Sum Composition
Status
Active
3D model of 4,8,12-trimethyltridecanoyl-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)
ZYUOZFCHODHLHG-LEJRVOBCSA-N
InChi (Click to copy)
InChI=1S/C37H66N7O17P3S/c1-23(2)9-7-10-24(3)11-8-12-25(4)13-14-28(46)65-18-17-39-27(45)15-16-40-35(49)32(48)37(5,6)20-58-64(55,56)61-63(53,54)57-19-26-31(60-62(50,51)52)30(47)36(59-26)44-22-43-29-33(38)41-21-42-34(29)44/h21-26,30-32,36,47-48H,7-20H2,1-6H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/t24?,25?,26-,30-,31-,32+,36-/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(CCC(CCCC(CCCC(C)C)C)C)=O)C)O1)N1C=NC2C(N)=NC=NC1=2
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
65
Rings
3
Aromatic Rings
2
Rotatable Bonds
31
Van der Waals Molecular Volume
875.73
Topological Polar Surface Area
365.70
Hydrogen Bond Donors
9
Hydrogen Bond Acceptors
21
logP
6.97
Molar Refractivity
241.15
Admin
Created at
-
Updated at
25th Apr 2022