Structure Database (LMSD)
Common Name
7-methyl-3-oxooctanoyl-CoA
Systematic Name
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(7-methyl-3-oxooctanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl] dihydrogen diphosphate}
Synonyms
- 3-keto-7-methyloctanoyl-CoA
- 3-keto-7-methyloctanoyl-coenzyme A
- 7-methyl-3-oxooctanoyl-coenzyme A
- S-(7-methyl-3-oxooctanoyl)-coenzyme A
LM ID
LMFA07050277
Formula
Exact Mass
Calculate m/z
921.214599
Sum Composition
Status
Active
3D model of 7-methyl-3-oxooctanoyl-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)
VAMSVBPIVXQTFY-FUEUKBNZSA-N
InChi (Click to copy)
InChI=1S/C30H50N7O18P3S/c1-17(2)6-5-7-18(38)12-21(40)59-11-10-32-20(39)8-9-33-28(43)25(42)30(3,4)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h15-17,19,23-25,29,41-42H,5-14H2,1-4H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/t19-,23-,24-,25+,29-/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)CCCC(C)C)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
760.78
Topological Polar Surface Area
382.77
Hydrogen Bond Donors
9
Hydrogen Bond Acceptors
22
logP
3.70
Molar Refractivity
209.36
Admin
Created at
-
Updated at
25th Apr 2022