Structure Database (LMSD)
Common Name
(9Z,12Z,15Z,18Z,21Z)-tetracosapentaenoyl-CoA
Systematic Name
9Z,12Z,15Z,18Z,21Z-tetracosapentaenoyl-CoA
Synonyms
- 24:5(n-3)
- 9Z,12Z,15Z,18Z,21Z-tetracosapentaenoyl-CoA
- CoA(24:5(9Z,12Z,15Z,18Z,21Z))
- all-cis-9,12,15,18,21-tetracosapentaenoyl-CoA
- tetracosapentaenoyl-CoA
LM ID
LMFA07050141
Formula
Exact Mass
Calculate m/z
1107.391834
Sum Composition
Status
Active
3D model of (9Z,12Z,15Z,18Z,21Z)-tetracosapentaenoyl-CoA
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
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)
BNAMTMVBOVNNSH-AFQBPCMKSA-N
InChi (Click to copy)
InChI=1S/C45H72N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h5-6,8-9,11-12,14-15,17-18,32-34,38-40,44,55-56H,4,7,10,13,16,19-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/b6-5-,9-8-,12-11-,15-14-,18-17-/t34-,38-,39-,40+,44-/m1/s1
SMILES (Click to copy)
C(CCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)CCC(=O)SCCNC(=O)CCNC([C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@H]1[C@@H](OP(=O)(O)O)[C@@H](O)[C@@H](O1)N1C=NC2C(N)=NC=NC1=2)=O
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
73
Rings
3
Aromatic Rings
2
Rotatable Bonds
37
Van der Waals Molecular Volume
1000.93
Topological Polar Surface Area
365.70
Hydrogen Bond Donors
9
Hydrogen Bond Acceptors
21
logP
9.40
Molar Refractivity
277.82
Admin
Created at
-
Updated at
25th Apr 2022