Structure Database (LMSD)

Common Name
CoA(24:5(6Z,9Z,12Z,15Z,18Z))
Systematic Name
6Z,9Z,12Z,15Z,18Z-tetracosapentaenoyl-CoA
Synonyms
LM ID
LMFA07050042
Formula
C45H72N7O17P3S
Exact Mass
Calculate m/z
1107.391834
Sum Composition
CoA 24:5
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty esters [FA07]
Fatty acyl CoAs [FA0705]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]
Branched fatty acids [FA0102]
Hydroxy fatty acids [FA0105]
Carbocyclic fatty acids [FA0114]

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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Reactions graph legend

String Representations

InChiKey (Click to copy)
XZYNVQDKYRHKFG-QOJZHLSOSA-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/h8-9,11-12,14-15,17-18,20-21,32-34,38-40,44,55-56H,4-7,10,13,16,19,22-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/b9-8-,12-11-,15-14-,18-17-,21-20-/t34-,38-,39-,40+,44-/m1/s1
SMILES (Click to copy)
C(C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)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

HMDB ID
HMDB0062240
CHEBI ID
63546
PubChem CID
52922030
SwissLipids ID
SLM:000000875

Calculated Physicochemical Properties

Heavy Atoms 20
Rings 1
Aromatic Rings 1
Rotatable Bonds 8
Van der Waals Molecular Volume 269.68
Topological Polar Surface Area 107.97
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP 2.29
Molar Refractivity 71.49

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Created at
-
Updated at
25th Apr 2022