Structure Database (LMSD)
Common Name
isotridecanoyl-CoA
Systematic Name
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(11-methyldodecanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
Synonyms
- 11-methyldodecanoyl-CoA
- 11-methyldodecanoyl-coenzyme A
- isotridecanoyl-coenzyme A
LM ID
LMFA07050335
Formula
Exact Mass
Calculate m/z
963.297934
Sum Composition
Status
Active
3D model of isotridecanoyl-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)
SAZRNJMTRRCRJX-QYIUPXBKSA-N
InChi (Click to copy)
InChI=1S/C34H60N7O17P3S/c1-22(2)12-10-8-6-5-7-9-11-13-25(43)62-17-16-36-24(42)14-15-37-32(46)29(45)34(3,4)19-55-61(52,53)58-60(50,51)54-18-23-28(57-59(47,48)49)27(44)33(56-23)41-21-40-26-30(35)38-20-39-31(26)41/h20-23,27-29,33,44-45H,5-19H2,1-4H3,(H,36,42)(H,37,46)(H,50,51)(H,52,53)(H2,35,38,39)(H2,47,48,49)/t23-,27-,28-,29+,33-/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)CCCCCCCCCC(C)C)C)O1)N1C=NC2C(N)=NC=NC1=2
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
62
Rings
3
Aromatic Rings
2
Rotatable Bonds
30
Van der Waals Molecular Volume
823.83
Topological Polar Surface Area
365.70
Hydrogen Bond Donors
9
Hydrogen Bond Acceptors
21
logP
6.08
Molar Refractivity
227.44
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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Admin
Created at
-
Updated at
25th Apr 2022