Structure database (LMSD)

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LM IDLMSL01050002
Common NameAlkalimonas delamerensis Lipid A Penta-acyl form
Systematic Name-
Synonyms-
Exact Mass
1430.8696 (neutral)    Calculate m/z:
FormulaC70H132N2O23P2
CategorySaccharolipids [SL]
Main ClassAcylaminosugars [SL01]
Sub ClassPentaacylaminosugars [SL0105]
PubChem CID139583276
InChIKeyMUSMANHMXROOTP-XMHDWVHVSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C70H132N2O23P2/c1-6-11-16-21-26-27-32-37-42-47-61(78)90-55(45-40-35-30-24-19-14-9-4)50-59(76)72-64-68(93-62(79)48-53(74)43-38-33-28-22-17-12-7-2)67(94-96(82,83)84)56(51-73)91-69(64)88-52-57-65(80)66(81)63(70(92-57)95-97(85,86)87)71-58(75)49-54(44-39-34-29-23-18-13-8-3)89-60(77)46-41-36-31-25-20-15-10-5/h53-57,63-70,73-74,80-81H,6-52H2,1-5H3,(H,71,75)(H,72,76)(H2,82,83,84)(H2,85,86,87)/t53-,54-,55-,56-,57-,63-,64-,65-,66-,67-,68-,69-,70-/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](O)[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](O)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 Atoms97Rings2Aromatic Rings0Rotatable Bonds64
 van der Waals
Molecular Volume
1445.47Topological Polar
Surface Area
383.37Hydrogen
Bond Donors
10Hydrogen
Bond Acceptors
25
 logP17.45Molar
Refractivity
375.15