Structure Database (LMSD)

Common Name
3Z-hexenoyl-CoA
Systematic Name
3Z-hexenoyl-CoA
Synonyms
LM ID
LMFA07050430
Formula
C27H44N7O17P3S
Exact Mass
Calculate m/z
863.172734
Sum Composition
CoA 6:1
Status
Active (generated by computational methods)
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty esters [FA07]
Fatty acyl CoAs [FA0705]

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)
SKDDJNFRAZIJIG-KEOONSNPSA-N
InChi (Click to copy)
InChI=1S/C27H44N7O17P3S/c1-4-5-6-7-18(36)55-11-10-29-17(35)8-9-30-25(39)22(38)27(2,3)13-48-54(45,46)51-53(43,44)47-12-16-21(50-52(40,41)42)20(37)26(49-16)34-15-33-19-23(28)31-14-32-24(19)34/h5-6,14-16,20-22,26,37-38H,4,7-13H2,1-3H3,(H,29,35)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/b6-5-/t16-,20-,21-,22+,26-/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\CC)=O)C)O1)N1C=NC2C(N)=NC=NC1=2

Other Databases

CHEBI ID
85889
PubChem CID
90657867

Calculated Physicochemical Properties

Heavy Atoms 55
Rings 3
Aromatic Rings 2
Rotatable Bonds 23
Van der Waals Molecular Volume 700.09
Topological Polar Surface Area 365.70
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 24
logP 3.27
Molar Refractivity 195.09

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Created at
15th Sep 2021
Updated at
25th Apr 2022