Structure Database (LMSD)
Common Name
3-ketoeicosanoyl-CoA
Systematic Name
3-oxoeicosanoyl-CoA
Synonyms
- 3-keto-C20-CoA
- 3-ketoeicosanoyl-CoA
- 3-ketoeicosanoyl-coenzyme A
- 3-ketoicosanoyl-CoA
- 3-ketoicosanoyl-coenzyme A
- 3-oxoeicosanoyl-CoA
- 3-oxoeicosanoyl-coenzyme A
- 3-oxoicosanoyl-coenzyme A
LM ID
LMFA07050243
Formula
Exact Mass
Calculate m/z
1075.386749
Sum Composition
Status
Active
3D model of 3-ketoeicosanoyl-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)
FYBVHNZJDVUVLJ-IBYUJNRCSA-N
InChi (Click to copy)
InChI=1S/C41H72N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h27-28,30,34-36,40,52-53H,4-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/t30-,34-,35-,36+,40-/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(CCCCCCCCCCCCCCCCC)=O)=O)C)O1)N1C=NC2C(N)=NC=NC1=2
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
70
Rings
3
Aromatic Rings
2
Rotatable Bonds
38
Van der Waals Molecular Volume
951.08
Topological Polar Surface Area
382.77
Hydrogen Bond Donors
9
Hydrogen Bond Acceptors
22
logP
8.14
Molar Refractivity
260.22
Admin
Created at
-
Updated at
25th Apr 2022