Structure Database (LMSD)
Common Name
2-hydroxypalmitoyl-CoA
Systematic Name
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(2-hydroxyhexadecanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
Synonyms
- 2-hydroxy-C16:0-CoA
- 2-hydroxyhexadecanoyl-CoA
- 2-hydroxyhexadecanoyl-coenzyme A
- 2-hydroxypalmitoyl-coenzyme A
LM ID
LMFA07050184
Formula
Exact Mass
Calculate m/z
1021.339799
Sum Composition
Status
Curated
3D model of 2-hydroxypalmitoyl-CoA
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Reactions
Filter by species:
ⓘ
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)
KCYAHSOGWAZYJF-QGGHQSAPSA-N
InChi (Click to copy)
InChI=1S/C37H66N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-25(45)36(50)66-20-19-39-27(46)17-18-40-34(49)31(48)37(2,3)22-59-65(56,57)62-64(54,55)58-21-26-30(61-63(51,52)53)29(47)35(60-26)44-24-43-28-32(38)41-23-42-33(28)44/h23-26,29-31,35,45,47-48H,4-22H2,1-3H3,(H,39,46)(H,40,49)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/t25?,26-,29-,30-,31+,35-/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(C(O)CCCCCCCCCCCCCC)=O)C)O1)N1C=NC2C(N)=NC=NC1=2
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
66
Rings
3
Aromatic Rings
2
Rotatable Bonds
34
Van der Waals Molecular Volume
884.52
Topological Polar Surface Area
385.93
Hydrogen Bond Donors
10
Hydrogen Bond Acceptors
22
logP
6.65
Molar Refractivity
243.26
Admin
Created at
-
Updated at
25th Apr 2022