Structure Database (LMSD)
Common Name
(9Z,12Z,15Z,18Z,21Z)-3-oxotetracosapentaenoyl-CoA
Systematic Name
3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(9Z,12Z,15Z,18Z,21Z)-3-oxotetracosa-7,10,13,16,19,21-pentaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
Synonyms
- (9Z,12Z,15Z,18Z,21Z)-3-oxotetracosapentaenoyl-coenzyme A
LM ID
LMFA07050140
Formula
Exact Mass
Calculate m/z
1121.371099
Sum Composition
Status
Active
3D model of (9Z,12Z,15Z,18Z,21Z)-3-oxotetracosapentaenoyl-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)
UQPANOGFYCZRAV-AFQBPCMKSA-N
InChi (Click to copy)
InChI=1S/C45H70N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h5-6,8-9,11-12,14-15,17-18,31-32,34,38-40,44,56-57H,4,7,10,13,16,19-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/b6-5-,9-8-,12-11-,15-14-,18-17-/t34-,38-,39-,40+,44-/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)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)C)O1)N1C=NC2C(N)=NC=NC1=2
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
74
Rings
3
Aromatic Rings
2
Rotatable Bonds
37
Van der Waals Molecular Volume
1007.08
Topological Polar Surface Area
382.77
Hydrogen Bond Donors
9
Hydrogen Bond Acceptors
22
logP
8.58
Molar Refractivity
278.21
Admin
Created at
-
Updated at
25th Apr 2022