Structure Database (LMSD)
Common Name
3-oxo-dodecanoyl-CoA
Systematic Name
3-oxo-dodecanoyl-CoA
Synonyms
- 3-Oxododecanoyl-CoA
- 3-ketododecanoyl-CoA
- 3-ketododecanoyl-coenzyme A
- 3-ketolauroyl-CoA
- 3-ketolauroyl-coenzyme A
- 3-oxododecanoyl-coenzyme A
- 3-oxolauroyl-coenzyme A
LM ID
LMFA07050013
Formula
Exact Mass
Calculate m/z
963.261549
Sum Composition
Status
Active
3D model of 3-oxo-dodecanoyl-CoA
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
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)
HQANBZHVWIDNQZ-GMHMEAMDSA-N
InChi (Click to copy)
InChI=1S/C33H56N7O18P3S/c1-4-5-6-7-8-9-10-11-21(41)16-24(43)62-15-14-35-23(42)12-13-36-31(46)28(45)33(2,3)18-55-61(52,53)58-60(50,51)54-17-22-27(57-59(47,48)49)26(44)32(56-22)40-20-39-25-29(34)37-19-38-30(25)40/h19-20,22,26-28,32,44-45H,4-18H2,1-3H3,(H,35,42)(H,36,46)(H,50,51)(H,52,53)(H2,34,37,38)(H2,47,48,49)/t22-,26-,27-,28+,32-/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)CC(=O)CCCCCCCCC)C)O1)N1C=NC2C(N)=NC=NC1=2
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
62
Rings
3
Aromatic Rings
2
Rotatable Bonds
30
Van der Waals Molecular Volume
812.68
Topological Polar Surface Area
382.77
Hydrogen Bond Donors
9
Hydrogen Bond Acceptors
25
logP
5.02
Molar Refractivity
223.28
Admin
Created at
-
Updated at
25th Apr 2022