Structure Database (LMSD)
Common Name
Salmonella typhimuriam lipid A
Systematic Name
Synonyms
3D model of Salmonella typhimuriam 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)
VOXDTCSXQHOYKC-XGEOUJBZSA-N
InChi (Click to copy)
InChI=1S/C110H208N2O26P2/c1-8-15-22-29-36-43-45-46-48-55-62-68-75-82-98(117)130-91(78-71-64-57-50-39-32-25-18-11-4)85-96(115)111-103-107(135-101(120)84-90(114)77-70-63-56-49-38-31-24-17-10-3)105(122)95(134-110(103)138-140(126,127)128)89-129-109-104(112-97(116)86-92(79-72-65-58-51-40-33-26-19-12-5)131-99(118)81-74-67-60-53-42-35-28-21-14-7)108(106(94(88-113)133-109)137-139(123,124)125)136-102(121)87-93(80-73-66-59-52-41-34-27-20-13-6)132-100(119)83-76-69-61-54-47-44-37-30-23-16-9-2/h90-95,103-110,113-114,122H,8-89H2,1-7H3,(H,111,115)(H,112,116)(H2,123,124,125)(H2,126,127,128)/t90-,91-,92-,93-,94-,95-,103-,104-,105-,106-,107-,108-,109-,110-/m1/s1
SMILES (Click to copy)
O(P(O)(=O)O)[C@@H]1[C@H](NC(=O)C[C@H](OC(=O)CCCCCCCCCCCCCCC)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
Salmonella enterica subsp. enterica serovar Typhimurium
(#90371)
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
140
Rings
2
Aromatic Rings
0
Rotatable Bonds
104
Van der Waals Molecular Volume
2158.56
Topological Polar Surface Area
415.74
Hydrogen Bond Donors
9
Hydrogen Bond Acceptors
28
logP
31.89
Molar Refractivity
562.36
Admin
Created at
8th Jun 2020
Updated at
8th Jun 2020