Structure database (LMSD)

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LM IDLMSL01070002
Common NameAlkalimonas delamerensis Lipid A Hepta-acyl form
Systematic Name-
Synonyms-
Exact Mass
1867.2613 (neutral)    Calculate m/z:
FormulaC98H184N2O26P2
CategorySaccharolipids [SL]
Main ClassAcylaminosugars [SL01]
Sub ClassHeptaacylaminosugars [SL0107]
PubChem CID-
InChIKeyJQIOIQPEZLEUHY-JLKCGWFUSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C98H184N2O26P2/c1-8-15-22-29-36-38-39-40-41-43-50-57-64-71-88(107)120-81(68-61-54-47-34-27-20-13-6)75-90(109)124-96-92(100-85(104)74-80(67-60-53-46-33-26-19-12-5)119-87(106)70-63-56-49-42-37-30-23-16-9-2)97(121-82(76-101)94(96)125-127(111,112)113)117-77-83-93(110)95(123-89(108)72-78(102)65-58-51-44-31-24-17-10-3)91(98(122-83)126-128(114,115)116)99-84(103)73-79(66-59-52-45-32-25-18-11-4)118-86(105)69-62-55-48-35-28-21-14-7/h78-83,91-98,101-102,110H,8-77H2,1-7H3,(H,99,103)(H,100,104)(H2,111,112,113)(H2,114,115,116)/t78-,79-,80-,81-,82-,83-,91-,92-,93-,94-,95-,96-,97-,98-/m1/s1
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SMILES
O(P(O)(=O)O)[C@@H]1[C@H](NC(=O)C[C@H](OC(CCCCCCCCC)=O)CCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCC)[C@H](O)[C@@H](CO[C@H]2[C@H](NC(=O)C[C@H](OC(=O)CCCCCCCCCCC)CCCCCCCCC)[C@@H](OC(=O)C[C@H](OC(=O)CCCCCCCCCCCCCCC)CCCCCCCCC)[C@H](OP(O)(O)=O)[C@@H](CO)O2)O1
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StatusActive
ReferencesStructure and Immunological Activity of the Lipopolysaccharide Isolated from the Species Alkalimonas delamerensis.
Eur.J.Org.Chem. 2013
DOI: 10.1002/ejoc.201201702
Calculated physicochemical properties (?):
 Heavy Atoms128Rings2Aromatic Rings0Rotatable Bonds92
 van der Waals
Molecular Volume
1950.96Topological Polar
Surface Area
415.74Hydrogen
Bond Donors
9Hydrogen
Bond Acceptors
28
 logP27.21Molar
Refractivity
506.95