Structure Database (LMSD)
Common Name
(13Z)-3-oxodocosenoyl-CoA
Systematic Name
3-oxo-13Z-docosenoyl-CoA
Synonyms
- (13Z)-3-ketodocosenoyl-CoA
- (13Z)-3-ketodocosenoyl-coenzyme A
- (13Z)-3-oxodocosenoyl-coenzyme A
LM ID
LMFA07050096
Formula
Exact Mass
Calculate m/z
1101.402399
Sum Composition
Status
Active
3D model of (13Z)-3-oxodocosenoyl-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)
TWKFVJBYYSLPHE-SPZFTOIUSA-N
InChi (Click to copy)
InChI=1S/C43H74N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(51)26-34(53)72-25-24-45-33(52)22-23-46-41(56)38(55)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-37(67-69(57,58)59)36(54)42(66-32)50-30-49-35-39(44)47-29-48-40(35)50/h11-12,29-30,32,36-38,42,54-55H,4-10,13-28H2,1-3H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/b12-11-/t32-,36-,37-,38+,42-/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(=O)CCCCCCCCC/C=C\CCCCCCCC)=O)C)O1)N1C=NC2C(N)=NC=NC1=2
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
72
Rings
3
Aromatic Rings
2
Rotatable Bonds
39
Van der Waals Molecular Volume
983.04
Topological Polar Surface Area
382.77
Hydrogen Bond Donors
9
Hydrogen Bond Acceptors
22
logP
8.69
Molar Refractivity
269.36
Admin
Created at
-
Updated at
25th Apr 2022