Structure Database (LMSD)
Common Name
3-hydroxyisopentadecanoyl-CoA
Systematic Name
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(3-hydroxy-13-methyltetradecanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
Synonyms
- 3-hydroxy-13-methylmyristoyl-CoA
- 3-hydroxy-13-methylmyristoyl-coenzyme A
- 3-hydroxy-13-methyltetradecanoyl-CoA
- 3-hydroxy-13-methyltetradecanoyl-coenzyme A
- 3-hydroxyisopentadecanoyl-coenzyme A
LM ID
LMFA07050220
Formula
Exact Mass
Calculate m/z
1007.324149
Sum Composition
Status
Curated
3D model of 3-hydroxyisopentadecanoyl-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)
LWXQJJYOZWNPDR-ZJHONPRDSA-N
InChi (Click to copy)
InChI=1S/C36H64N7O18P3S/c1-23(2)12-10-8-6-5-7-9-11-13-24(44)18-27(46)65-17-16-38-26(45)14-15-39-34(49)31(48)36(3,4)20-58-64(55,56)61-63(53,54)57-19-25-30(60-62(50,51)52)29(47)35(59-25)43-22-42-28-32(37)40-21-41-33(28)43/h21-25,29-31,35,44,47-48H,5-20H2,1-4H3,(H,38,45)(H,39,49)(H,53,54)(H,55,56)(H2,37,40,41)(H2,50,51,52)/t24?,25-,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(CC(O)CCCCCCCCCC(C)C)=O)C)O1)N1C=NC2C(N)=NC=NC1=2
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
65
Rings
3
Aromatic Rings
2
Rotatable Bonds
32
Van der Waals Molecular Volume
867.22
Topological Polar Surface Area
385.93
Hydrogen Bond Donors
10
Hydrogen Bond Acceptors
22
logP
6.12
Molar Refractivity
238.57
Admin
Created at
-
Updated at
25th Apr 2022