Structure Database (LMSD)

O P P OH O OH O O O O HO HO OH P O N N N N NH 2 S O O OH N H O NH O
Common Name
2E,9Z-hexadecadienoyl-CoA
Systematic Name
2E,9Z-hexadecadienoyl-CoA
Synonyms
LM ID
LMFA07050473
Formula
C37H62N7O17P3S
Exact Mass
Calculate m/z
1001.313584
Sum Composition
CoA 16:2
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)
BEQWCBBSKHMRCA-HENMZMGOSA-N
InChi (Click to copy)
InChI=1S/C37H62N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h9-10,16-17,24-26,30-32,36,47-48H,4-8,11-15,18-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/b10-9-,17-16+/t26-,30-,31-,32+,36-/m1/s1
SMILES (Click to copy)
C(SCCNC(=O)CCNC([C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@H]1[C@@H](OP(=O)(O)O)[C@@H](O)[C@@H](O1)N1C=NC2C(N)=NC=NC1=2)=O)(/C=C/CCCCC/C=C\CCCCCC)=O

References

Other Databases

CHEBI ID
78178
PubChem CID
86289269

Calculated Physicochemical Properties

Heavy Atoms 65
Rings 3
Aromatic Rings 2
Rotatable Bonds 32
Van der Waals Molecular Volume 870.45
Topological Polar Surface Area 365.70
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 24
logP 6.95
Molar Refractivity 241.17

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
20th Sep 2021
Updated at
25th Apr 2022