Structure Database (LMSD)

Common Name
3S-hydroxy-5Z-tetradecenoyl-CoA
Systematic Name
3S-hydroxy-5Z-tetradecenoyl-CoA
Synonyms
LM ID
LMFA07050422
Formula
C35H60N7O18P3S
Exact Mass
Calculate m/z
991.292849
Sum Composition
CoA 14:1;O
Status
Active (generated by computational methods)
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty esters [FA07]
Fatty acyl CoAs [FA0705]

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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Reactions graph legend

String Representations

InChiKey (Click to copy)
KJJPUIFALMAQPF-SUAKZGBESA-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/h11-12,21-24,28-30,34,43,46-47H,4-10,13-20H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/b12-11-/t23-,24+,28+,29+,30-,34+/m0/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)C[C@@H](O)C/C=C\CCCCCCCC)C)O1)N1C=NC2C(N)=NC=NC1=2

Other Databases

CHEBI ID
88072
PubChem CID
91828295

Calculated Physicochemical Properties

Heavy Atoms 64
Rings 3
Aromatic Rings 2
Rotatable Bonds 31
Van der Waals Molecular Volume 847.28
Topological Polar Surface Area 385.93
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 25
logP 5.65
Molar Refractivity 233.93

Admin

Created at
15th Sep 2021
Updated at
25th Apr 2022