Structure Database (LMSD)

Common Name
3-oxo-9Z-hexadecenoyl-CoA
Systematic Name
3-oxo-9Z-hexadecenoyl-CoA
Synonyms
LM ID
LMFA07050475
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

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty esters [FA07]
Fatty acyl CoAs [FA0705]

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

String Representations

InChiKey (Click to copy)
JDNARGYWMLYADA-MDMKAECGSA-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/h9-10,23-24,26,30-32,36,48-49H,4-8,11-22H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/b10-9-/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)(CC(=O)CCCCC/C=C\CCCCCC)=O

Other Databases

PubChem CID
122706184

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

Admin

Created at
20th Sep 2021
Updated at
25th Apr 2022