Structure Database (LMSD)
Common Name
3-ketotetradecanoyl-CoA
Systematic Name
3-oxotetradecanoyl-CoA
Synonyms
- 3-oxomyristoyl-CoA
LM ID
LMFA07050256
Formula
Exact Mass
Calculate m/z
991.292849
Sum Composition
Status
Active
3D model of 3-ketotetradecanoyl-CoA
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
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)
IQNFBGHLIVBNOU-QSGBVPJFSA-N
InChi (Click to copy)
InChI=1S/C35H60N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-23(43)18-26(45)64-17-16-37-25(44)14-15-38-33(48)30(47)35(2,3)20-57-63(54,55)60-62(52,53)56-19-24-29(59-61(49,50)51)28(46)34(58-24)42-22-41-27-31(36)39-21-40-32(27)42/h21-22,24,28-30,34,46-47H,4-20H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/t24-,28-,29-,30+,34-/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)CC(=O)CCCCCCCCCCC)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
847.28
Topological Polar Surface Area
382.77
Hydrogen Bond Donors
9
Hydrogen Bond Acceptors
22
logP
5.80
Molar Refractivity
232.51
Admin
Created at
-
Updated at
25th Apr 2022