Structure Database (LMSD)

N O S NH 2 N N N O P OH HO OH N H O NH O OH O HO O O O O OH O OH P P O
Common Name
3S-hydroxy-7Z-hexadecenoyl-CoA
Systematic Name
3S-hydroxy-7Z-hexadecenoyl-CoA
Synonyms
LM ID
LMFA07050419
Formula
C37H64N7O18P3S
Exact Mass
Calculate m/z
1019.324149
Sum Composition
CoA 16:1;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)
KZLHPKRIEDLQGG-SQUPIXLDSA-N
InChi (Click to copy)
InChI=1S/C37H64N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-25(45)20-28(47)66-19-18-39-27(46)16-17-40-35(50)32(49)37(2,3)22-59-65(56,57)62-64(54,55)58-21-26-31(61-63(51,52)53)30(48)36(60-26)44-24-43-29-33(38)41-23-42-34(29)44/h11-12,23-26,30-32,36,45,48-49H,4-10,13-22H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/b12-11-/t25-,26+,30+,31+,32-,36+/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\CCCCCCCC)=O)C)O1)N1C=NC2C(N)=NC=NC1=2

References

Other Databases

CHEBI ID
88087
PubChem CID
91828302

Calculated Physicochemical Properties

Heavy Atoms 66
Rings 3
Aromatic Rings 2
Rotatable Bonds 33
Van der Waals Molecular Volume 881.88
Topological Polar Surface Area 385.93
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 25
logP 6.43
Molar Refractivity 243.17

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
15th Sep 2021
Updated at
25th Apr 2022