Structure Database (LMSD)

P O HO OH P O N N N P N NH 2 S O O OH N H O NH O HO O O O O OH O OH
Common Name
4Z,7Z-decadienoyl-CoA
Systematic Name
4Z,7Z-decadienoyl-CoA
Synonyms
LM ID
LMFA07050465
Formula
C31H50N7O17P3S
Exact Mass
Calculate m/z
917.219684
Sum Composition
CoA 10:2
Status
Active (generated by computational methods)
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
JOAASQDQFUATHD-UBZDSFGCSA-N
InChi (Click to copy)
InChI=1S/C31H50N7O17P3S/c1-4-5-6-7-8-9-10-11-22(40)59-15-14-33-21(39)12-13-34-29(43)26(42)31(2,3)17-52-58(49,50)55-57(47,48)51-16-20-25(54-56(44,45)46)24(41)30(53-20)38-19-37-23-27(32)35-18-36-28(23)38/h5-6,8-9,18-20,24-26,30,41-42H,4,7,10-17H2,1-3H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/b6-5-,9-8-/t20-,24-,25-,26+,30-/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(=O)CC/C=C\C/C=C\CC)C)O1)N1C=NC2C(N)=NC=NC1=2

References

Other Databases

PubChem CID
171119082

Calculated Physicochemical Properties

Heavy Atoms 59
Rings 3
Aromatic Rings 2
Rotatable Bonds 26
Van der Waals Molecular Volume 766.65
Topological Polar Surface Area 365.70
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 24
logP 4.61
Molar Refractivity 213.47

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

Admin

Created at
20th Sep 2021
Updated at
25th Apr 2022