Structure Database (LMSD)
Common Name
isopentadecanoyl-CoA
Systematic Name
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(13-methyltetradecanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl] dihydrogen diphosphate}
Synonyms
- 13-methylmyristoyl-CoA
- 13-methyltetradecanoyl-CoA
LM ID
LMFA07050334
Formula
Exact Mass
Calculate m/z
991.329234
Sum Composition
Status
Active
3D model of isopentadecanoyl-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)
TZHWAJXXUMOTBV-VTINEICCSA-N
InChi (Click to copy)
InChI=1S/C36H64N7O17P3S/c1-24(2)14-12-10-8-6-5-7-9-11-13-15-27(45)64-19-18-38-26(44)16-17-39-34(48)31(47)36(3,4)21-57-63(54,55)60-62(52,53)56-20-25-30(59-61(49,50)51)29(46)35(58-25)43-23-42-28-32(37)40-22-41-33(28)43/h22-25,29-31,35,46-47H,5-21H2,1-4H3,(H,38,44)(H,39,48)(H,52,53)(H,54,55)(H2,37,40,41)(H2,49,50,51)/t25-,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(=O)CCCCCCCCCCCC(C)C)C)O1)N1C=NC2C(N)=NC=NC1=2
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
64
Rings
3
Aromatic Rings
2
Rotatable Bonds
32
Van der Waals Molecular Volume
858.43
Topological Polar Surface Area
365.70
Hydrogen Bond Donors
9
Hydrogen Bond Acceptors
21
logP
6.86
Molar Refractivity
236.67
Admin
Created at
-
Updated at
25th Apr 2022