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
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)
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
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
Admin
Created at
-
Updated at
25th Apr 2022