Structure Database (LMSD)
Common Name
3,8-dioxooct-5-enoyl-CoA
Systematic Name
3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[3,8-dioxooct-5-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
Synonyms
- 3,8-dioxo-5,6-dehydrooctanoyl-CoA
- 3-oxo-5,6-dehydrosuberyl-CoA semialdehyde
LM ID
LMFA07050200
Formula
Exact Mass
Calculate m/z
919.162564
Sum Composition
Status
Curated
3D model of 3,8-dioxooct-5-enoyl-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)
XYGQIZWAZKPGNV-CECATXLMSA-N
InChi (Click to copy)
InChI=1S/C29H44N7O19P3S/c1-29(2,24(42)27(43)32-8-7-19(39)31-9-11-59-20(40)12-17(38)6-4-3-5-10-37)14-52-58(49,50)55-57(47,48)51-13-18-23(54-56(44,45)46)22(41)28(53-18)36-16-35-21-25(30)33-15-34-26(21)36/h3-4,10,15-16,18,22-24,28,41-42H,5-9,11-14H2,1-2H3,(H,31,39)(H,32,43)(H,47,48)(H,49,50)(H2,30,33,34)(H2,44,45,46)/t18-,22-,23-,24+,28-/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)CC([H])=C([H])CC(=O)[H])C)O1)N1C=NC2C(N)=NC=NC1=2
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
59
Rings
3
Aromatic Rings
2
Rotatable Bonds
26
Van der Waals Molecular Volume
746.99
Topological Polar Surface Area
399.84
Hydrogen Bond Donors
9
Hydrogen Bond Acceptors
23
logP
2.41
Molar Refractivity
205.11
Admin
Created at
-
Updated at
25th Apr 2022