Structure Database (LMSD)
Common Name
sapienoyl-CoA
Systematic Name
6Z-hexadecenoyl-CoA
Synonyms
- (Z)-6-hexadecenoyl-CoA
- cis-6-hexadecenoyl-CoA
- cis-6-hexadecenoyl-coenzyme A
- sapienoyl-Cenzyme AoA
LM ID
LMFA07050488
Formula
Exact Mass
Calculate m/z
1003.329234
Sum Composition
Status
Active (generated by computational methods)
3D model of sapienoyl-CoA
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
PVZUHJMOMJKUEF-HATLACBZSA-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/h12-13,24-26,30-32,36,47-48H,4-11,14-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/b13-12-/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(CCCC/C=C\CCCCCCCCC)=O)C)O1)N1C=NC2C(N)=NC=NC1=2
References
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
24
logP
7.17
Molar Refractivity
241.26
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).
Admin
Created at
11th Jan 2023
Updated at
11th Jan 2023