Structure Database (LMSD)
Common Name
Bordetella parapertussis lipid A
Systematic Name
Synonyms
3D model of Bordetella parapertussis 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)
DNOZLVHRWQIAIZ-KJGMJXOXSA-N
InChi (Click to copy)
InChI=1S/C96H182N2O24P2/c1-7-13-19-25-30-35-38-40-43-48-53-59-64-70-85(102)115-78(67-62-56-50-45-33-28-22-16-10-4)73-83(100)97-89-92(107)91(106)82(119-96(89)122-124(111,112)113)77-114-95-90(98-84(101)74-79(68-63-57-51-46-34-29-23-17-11-5)116-86(103)71-65-58-52-47-42-37-32-27-21-15-9-3)94(93(81(76-99)118-95)121-123(108,109)110)120-88(105)75-80(69-61-55-24-18-12-6)117-87(104)72-66-60-54-49-44-41-39-36-31-26-20-14-8-2/h78-82,89-96,99,106-107H,7-77H2,1-6H3,(H,97,100)(H,98,101)(H2,108,109,110)(H2,111,112,113)/t78?,79?,80?,81-,82-,89-,90-,91-,92-,93-,94-,95-,96-/m1/s1
SMILES (Click to copy)
O(P(O)(=O)O)[C@@H]1[C@H](NC(=O)CC(OC(=O)CCCCCCCCCCCCCCC)CCCCCCCCCCC)[C@@H](O)[C@H](O)[C@@H](CO[C@H]2[C@H](NC(=O)CC(OC(=O)CCCCCCCCCCCCC)CCCCCCCCCCC)[C@@H](OC(=O)CC(OC(=O)CCCCCCCCCCCCCCC)CCCCCCC)[C@H](OP(=O)(O)O)[C@@H](CO)O2)O1
References
Calculated Physicochemical Properties
Heavy Atoms
124
Rings
2
Aromatic Rings
0
Rotatable Bonds
90
Van der Waals Molecular Volume
1901.42
Topological Polar Surface Area
389.44
Hydrogen Bond Donors
9
Hydrogen Bond Acceptors
26
logP
27.38
Molar Refractivity
495.50
Admin
Created at
-
Updated at
18th Nov 2021