Structure Database (LMSD)

N O S NH 2 N N N O P OH HO O N H O NH O OH O HO O O O O OH O OH P P O
Common Name
3-oxo-7Z-hexadecenoyl-CoA
Systematic Name
3-oxo-7Z-hexadecenoyl-CoA
Synonyms
LM ID
LMFA07050420
Formula
C37H62N7O18P3S
Exact Mass
Calculate m/z
1017.308499
Sum Composition
CoA 16:2;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)
BUCIFQOXNYHEOO-YDGGZUKGSA-N
InChi (Click to copy)
InChI=1S/C37H62N7O18P3S/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/h11-12,23-24,26,30-32,36,48-49H,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-/t26-,30-,31-,32+,36-/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(CC(=O)CCC/C=C\CCCCCCCC)=O)C)O1)N1C=NC2C(N)=NC=NC1=2

References

Other Databases

CHEBI ID
88090
PubChem CID
91828304

Calculated Physicochemical Properties

Heavy Atoms 66
Rings 3
Aromatic Rings 2
Rotatable Bonds 33
Van der Waals Molecular Volume 879.24
Topological Polar Surface Area 382.77
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 25
logP 6.35
Molar Refractivity 241.65

Reactions

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Reactions graph legend

Admin

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