Structure Database (LMSD)
Common Name
Tridecanoyl-CoA
Systematic Name
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy({3-hydroxy-2,2-dimethyl-3-[(2-{[2-(tridecanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propoxy})phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid
Synonyms
LM ID
LMFA07050397
Formula
Exact Mass
Calculate m/z
963.297934
Sum Composition
Status
Active
3D model of Tridecanoyl-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)
TZKUYUHMJHEXOQ-QYIUPXBKSA-N
InChi (Click to copy)
InChI=1S/C34H60N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-25(43)62-18-17-36-24(42)15-16-37-32(46)29(45)34(2,3)20-55-61(52,53)58-60(50,51)54-19-23-28(57-59(47,48)49)27(44)33(56-23)41-22-40-26-30(35)38-21-39-31(26)41/h21-23,27-29,33,44-45H,4-20H2,1-3H3,(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)
O=C(SCCNC(=O)CCNC([C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@H]1[C@@H](OP(=O)(O)O)[C@@H](O)[C@@H](O1)N1C=NC2C(N)=NC=NC1=2)=O)CCCCCCCCCCCC
References
Calculated Physicochemical Properties
Heavy Atoms
62
Rings
3
Aromatic Rings
2
Rotatable Bonds
31
Van der Waals Molecular Volume
823.83
Topological Polar Surface Area
365.70
Hydrogen Bond Donors
9
Hydrogen Bond Acceptors
24
logP
6.23
Molar Refractivity
227.51
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