Structure Database (LMSD)
Common Name
5E-tetradecenoyl-CoA
Systematic Name
5E-tetradecenoyl-CoA
Synonyms
LM ID
LMFA07050493
Formula
Exact Mass
Calculate m/z
975.297934
Sum Composition
Status
Curated
3D model of 5E-tetradecenoyl-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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References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Rattus norvegicus
(#10116)
Mammalia
(#40674)
Leaky beta-oxidation of a trans-fatty acid: incomplete beta-oxidation of elaidic acid is due to the accumulation of 5-trans-tetradecenoyl-CoA and its hydrolysis and conversion to 5-trans-tetradecenoylcarnitine in the matrix of rat mitochondria.,
J Biol Chem, 2004
J Biol Chem, 2004
Pubmed ID:
15466478
String Representations
InChiKey (Click to copy)
MRVDZOHJMLTLHJ-MCZZQJTKSA-N
InChi (Click to copy)
InChI=1S/C35H60N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h11-12,22-24,28-30,34,45-46H,4-10,13-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/b12-11+/t24-,28-,29-,30+,34-/m1/s1
SMILES (Click to copy)
C(SCCNC(=O)CCNC([C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@H]1[C@@H](OP(=O)(O)O)[C@@H](O)[C@@H](O1)N1C=NC2C(N)=NC=NC1=2)=O)(CCC/C=C/CCCCCCCC)=O
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
63
Rings
3
Aromatic Rings
2
Rotatable Bonds
31
Van der Waals Molecular Volume
838.49
Topological Polar Surface Area
365.70
Hydrogen Bond Donors
9
Hydrogen Bond Acceptors
24
logP
6.39
Molar Refractivity
232.03
Admin
Created at
13th Nov 2023
Updated at
12th Sep 2024