Structure Database (LMSD)
Common Name
2-hydroxytetracosanoyl-CoA
Systematic Name
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(2-hydroxytetracosanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
Synonyms
- 2-hydroxy-C24:0-CoA
- 2-hydroxylignoceroyl-CoA
- 2-hydroxylignoceroyl-coenzyme A
- 2-hydroxytetracosanoyl-coenzyme A
LM ID
LMFA07050187
Formula
Exact Mass
Calculate m/z
1133.464999
Sum Composition
Status
Curated
3D model of 2-hydroxytetracosanoyl-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.
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String Representations
InChiKey (Click to copy)
RFMGUQJXIXHESC-YPMIVOHTSA-N
InChi (Click to copy)
InChI=1S/C45H82N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-33(53)44(58)74-28-27-47-35(54)25-26-48-42(57)39(56)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-38(69-71(59,60)61)37(55)43(68-34)52-32-51-36-40(46)49-31-50-41(36)52/h31-34,37-39,43,53,55-56H,4-30H2,1-3H3,(H,47,54)(H,48,57)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/t33?,34-,37-,38-,39+,43-/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(CCCCCCCCCCCCCCCCCCCCCC)O)=O)C)O1)N1C=NC2C(N)=NC=NC1=2
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
74
Rings
3
Aromatic Rings
2
Rotatable Bonds
42
Van der Waals Molecular Volume
1022.92
Topological Polar Surface Area
385.93
Hydrogen Bond Donors
10
Hydrogen Bond Acceptors
22
logP
9.78
Molar Refractivity
280.20
Admin
Created at
-
Updated at
25th Apr 2022