Structure Database (LMSD)

N O HO OH P O N N N P NH 2 S O HO O OH N H O NH O HO O O O O OH O OH P
Common Name
3S-hydroxy-7Z-decenoyl-CoA
Systematic Name
3S-hydroxy-7Z-decenoyl-CoA
Synonyms
LM ID
LMFA07050436
Formula
C31H52N7O18P3S
Exact Mass
Calculate m/z
935.230249
Sum Composition
CoA 10:1;O
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)
AVANPBPOZZHOAU-DVZLJLELSA-N
InChi (Click to copy)
InChI=1S/C31H52N7O18P3S/c1-4-5-6-7-8-9-19(39)14-22(41)60-13-12-33-21(40)10-11-34-29(44)26(43)31(2,3)16-53-59(50,51)56-58(48,49)52-15-20-25(55-57(45,46)47)24(42)30(54-20)38-18-37-23-27(32)35-17-36-28(23)38/h5-6,17-20,24-26,30,39,42-43H,4,7-16H2,1-3H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/b6-5-/t19-,20+,24+,25+,26-,30+/m0/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@@H](O)CCC/C=C\CC)=O)C)O1)N1C=NC2C(N)=NC=NC1=2

References

Other Databases

PubChem CID
171119059

Calculated Physicochemical Properties

Heavy Atoms 60
Rings 3
Aromatic Rings 2
Rotatable Bonds 27
Van der Waals Molecular Volume 778.08
Topological Polar Surface Area 385.93
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 25
logP 4.09
Molar Refractivity 215.46

Reactions

Filter by species:
ⓘ 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.
Click on an edge to display the reaction(s).
Reactions graph legend

Admin

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