Structure Database (LMSD)
Common Name
Palmitelaidoyl-CoA
Systematic Name
9E-hexadecenoyl-CoA
Synonyms
LM ID
LMFA07050358
Formula
Exact Mass
Calculate m/z
1003.329234
Sum Composition
Status
Active
3D model of Palmitelaidoyl-CoA
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
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.
Click on an edge to display the reaction(s).
String Representations
InChiKey (Click to copy)
QBYOCCWNZAOZTL-HQCBLXLFSA-N
InChi (Click to copy)
InChI=1S/C37H64N7O17P3S/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/h9-10,24-26,30-32,36,47-48H,4-8,11-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/b10-9+/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(=O)CCCCCCC/C=C/CCCCCC)C)O1)N1C=NC2C(N)=NC=NC1=2
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
65
Rings
3
Aromatic Rings
2
Rotatable Bonds
33
Van der Waals Molecular Volume
873.09
Topological Polar Surface Area
365.70
Hydrogen Bond Donors
9
Hydrogen Bond Acceptors
21
logP
7.17
Molar Refractivity
241.26
Admin
Created at
-
Updated at
25th Apr 2022