Structure Database (LMSD)
Common Name
3-ketocerotoyl-CoA
Systematic Name
3-oxohexacosanoyl-CoA
Synonyms
- 3-ketohexacosanoyl-CoA
- 3-ketohexacosanoyl-coenzyme A
- 3-oxocerotoyl-CoA
- 3-oxohexacosanoyl-coenzyme A
LM ID
LMFA07050241
Formula
Exact Mass
Calculate m/z
1159.480649
Sum Composition
Status
Active
3D model of 3-ketocerotoyl-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)
VOMUIFOBQMYJPJ-CPIGOPAHSA-N
InChi (Click to copy)
InChI=1S/C47H84N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-35(55)30-38(57)76-29-28-49-37(56)26-27-50-45(60)42(59)47(2,3)32-69-75(66,67)72-74(64,65)68-31-36-41(71-73(61,62)63)40(58)46(70-36)54-34-53-39-43(48)51-33-52-44(39)54/h33-34,36,40-42,46,58-59H,4-32H2,1-3H3,(H,49,56)(H,50,60)(H,64,65)(H,66,67)(H2,48,51,52)(H2,61,62,63)/t36-,40-,41-,42+,46-/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(CC(CCCCCCCCCCCCCCCCCCCCCCC)=O)=O)C)O1)N1C=NC2C(N)=NC=NC1=2
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
76
Rings
3
Aromatic Rings
2
Rotatable Bonds
44
Van der Waals Molecular Volume
1054.88
Topological Polar Surface Area
382.77
Hydrogen Bond Donors
9
Hydrogen Bond Acceptors
22
logP
10.48
Molar Refractivity
287.92
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