Structure Database (LMSD)

Systematic Name
3S-hydroxy-9Z,12Z-octadecadienoyl-CoA
Synonyms
LM ID
LMFA07050405
Formula
C39H66N7O18P3S
Exact Mass
Calculate m/z
1045.339799
Sum Composition
CoA 18:2;O
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

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.
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Reactions graph legend

String Representations

InChiKey (Click to copy)
ICMPOMMDSLXBOC-LLYFYEKVSA-N
InChi (Click to copy)
InChI=1S/C39H66N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(47)22-30(49)68-21-20-41-29(48)18-19-42-37(52)34(51)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-33(63-65(53,54)55)32(50)38(62-28)46-26-45-31-35(40)43-25-44-36(31)46/h8-9,11-12,25-28,32-34,38,47,50-51H,4-7,10,13-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/b9-8-,12-11-/t27-,28+,32+,33+,34-,38+/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)CCCCC/C=C\C/C=C\CCCCC)=O)C)O1)N1C=NC2C(N)=NC=NC1=2

Other Databases

PubChem CID
162393693

Calculated Physicochemical Properties

Heavy Atoms 68
Rings 3
Aromatic Rings 2
Rotatable Bonds 34
Van der Waals Molecular Volume 913.84
Topological Polar Surface Area 385.93
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 25
logP 6.99
Molar Refractivity 252.31

Admin

Created at
14th Sep 2021
Updated at
25th Apr 2022