Structure Database (LMSD)
Common Name
Escherichia coli lipid A
Systematic Name
Synonyms
3D model of Escherichia coli lipid A
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)
GZQKNULLWNGMCW-PWQABINMSA-N
InChi (Click to copy)
InChI=1S/C94H178N2O25P2/c1-7-13-19-25-31-37-38-44-50-56-62-68-84(103)115-78(66-60-54-48-42-35-29-23-17-11-5)72-86(105)119-92-88(96-82(101)71-77(65-59-53-47-41-34-28-22-16-10-4)114-83(102)67-61-55-49-43-36-30-24-18-12-6)93(116-79(73-97)90(92)120-122(107,108)109)113-74-80-89(106)91(118-85(104)70-76(99)64-58-52-46-40-33-27-21-15-9-3)87(94(117-80)121-123(110,111)112)95-81(100)69-75(98)63-57-51-45-39-32-26-20-14-8-2/h75-80,87-94,97-99,106H,7-74H2,1-6H3,(H,95,100)(H,96,101)(H2,107,108,109)(H2,110,111,112)/t75-,76-,77-,78-,79-,80-,87-,88-,89-,90-,91-,92-,93-,94-/m1/s1
SMILES (Click to copy)
O(P(O)(=O)O)[C@@H]1[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H](O)[C@@H](CO[C@H]2[C@H](NC(=O)C[C@H](OC(=O)CCCCCCCCCCC)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](OC(=O)CCCCCCCCCCCCC)CCCCCCCCCCC)[C@H](OP(O)(O)=O)[C@@H](CO)O2)O1
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Escherichia coli
(#562)
Gammaproteobacteria
(#1236)
The Role of Carbohydrates in the Lipopolysaccharide (LPS)/Toll-Like Receptor 4 (TLR4) Signalling.,
Int J Mol Sci, 2017
Int J Mol Sci, 2017
Pubmed ID:
29099761
DOI:
10.3390/ijms18112318
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
123
Rings
2
Aromatic Rings
0
Rotatable Bonds
88
Van der Waals Molecular Volume
1875.61
Topological Polar Surface Area
409.67
Hydrogen Bond Donors
10
Hydrogen Bond Acceptors
27
logP
25.86
Molar Refractivity
488.17
Admin
Created at
8th Jun 2020
Updated at
8th Jun 2020