Structure Database (LMSD)
Common Name
3-oxo-8-carboxy-5-octenoyl-CoA
Systematic Name
3-oxo-5,6-dehydrosuberyl-CoA
Synonyms
- 3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[3-oxo-5,6-dehydro-7-carboxyheptanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
LM ID
LMFA07050236
Formula
Exact Mass
Calculate m/z
935.157479
Sum Composition
Status
Active
3D model of 3-oxo-8-carboxy-5-octenoyl-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
Filter by species:
ⓘ
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.
Click on an edge to display the reaction(s).
String Representations
InChiKey (Click to copy)
IFFFDKYRRUVOFP-NOQDIWQESA-N
InChi (Click to copy)
InChI=1S/C29H44N7O20P3S/c1-29(2,24(43)27(44)32-8-7-18(38)31-9-10-60-20(41)11-16(37)5-3-4-6-19(39)40)13-53-59(50,51)56-58(48,49)52-12-17-23(55-57(45,46)47)22(42)28(54-17)36-15-35-21-25(30)33-14-34-26(21)36/h3-4,14-15,17,22-24,28,42-43H,5-13H2,1-2H3,(H,31,38)(H,32,44)(H,39,40)(H,48,49)(H,50,51)(H2,30,33,34)(H2,45,46,47)/t17-,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)O)C)O1)N1C=NC2C(N)=NC=NC1=2
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
60
Rings
3
Aromatic Rings
2
Rotatable Bonds
26
Van der Waals Molecular Volume
755.78
Topological Polar Surface Area
420.07
Hydrogen Bond Donors
10
Hydrogen Bond Acceptors
24
logP
2.30
Molar Refractivity
206.68
Admin
Created at
-
Updated at
25th Apr 2022