Structure Database (LMSD)
Common Name
3-oxopristanoyl-CoA
Systematic Name
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(2,6,10,14-tetramethyl-3-oxopentadecanoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}
Synonyms
- 2,6,10,14-3-oxotetramethylpentadecanoyl-CoA
- 2,6,10,14-3-oxotetramethylpentadecanoyl-coenzyme A
- 3-ketopristanoyl-CoA
- 3-ketopristanoyl-coenzyme A
- 3-oxopristanoyl-coenzyme A
LM ID
LMFA07050253
Formula
Exact Mass
Calculate m/z
1061.371099
Sum Composition
Status
Active
3D model of 3-oxopristanoyl-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)
NQFYRDGBRBDQQG-SVFBWJQPSA-N
InChi (Click to copy)
InChI=1S/C40H70N7O18P3S/c1-24(2)10-8-11-25(3)12-9-13-26(4)14-15-28(48)27(5)39(53)69-19-18-42-30(49)16-17-43-37(52)34(51)40(6,7)21-62-68(59,60)65-67(57,58)61-20-29-33(64-66(54,55)56)32(50)38(63-29)47-23-46-31-35(41)44-22-45-36(31)47/h22-27,29,32-34,38,50-51H,8-21H2,1-7H3,(H,42,49)(H,43,52)(H,57,58)(H,59,60)(H2,41,44,45)(H2,54,55,56)/t25?,26?,27?,29-,32-,33-,34+,38-/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(C(C)C(CCC(CCCC(CCCC(C)C)C)C)=O)=O)C)O1)N1C=NC2C(N)=NC=NC1=2
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
69
Rings
3
Aromatic Rings
2
Rotatable Bonds
33
Van der Waals Molecular Volume
933.78
Topological Polar Surface Area
382.77
Hydrogen Bond Donors
9
Hydrogen Bond Acceptors
22
logP
7.17
Molar Refractivity
255.32
Admin
Created at
-
Updated at
25th Apr 2022