Structure Database (LMSD)
Common Name
3S-Hydroxytetradecanoyl-CoA
Systematic Name
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3S)-3-hydroxytetradecanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
Synonyms
LM ID
LMFA07050257
Formula
Exact Mass
Calculate m/z
993.308499
Sum Composition
Status
Active
3D model of 3S-Hydroxytetradecanoyl-CoA
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
OXBHKMHNDGRDCZ-STLSENOWSA-N
InChi (Click to copy)
InChI=1S/C35H62N7O18P3S/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/h21-24,28-30,34,43,46-47H,4-20H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/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(C[C@H](CCCCCCCCCCC)O)=O)C)O1)N1C=NC2C(N)=NC=NC1=2
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
64
Rings
3
Aromatic Rings
2
Rotatable Bonds
32
Van der Waals Molecular Volume
849.92
Topological Polar Surface Area
385.93
Hydrogen Bond Donors
10
Hydrogen Bond Acceptors
22
logP
5.87
Molar Refractivity
234.03
Reactions
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Admin
Created at
-
Updated at
25th Apr 2022