Structure Database (LMSD)

Common Name
Alkalimonas delamerensis Lipid A Penta-acyl form
Systematic Name
Synonyms
LM ID
LMSL01050002
Status
Active
Exact Mass
Calculate m/z
1430.869619
Formula
C70H132N2O23P2
Show lipids differing only in stereochemistry/bond geometry
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MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

Category
Main Class
Sub Class
Saccharolipids [SL]
Acylaminosugars [SL01]
Pentaacylaminosugars [SL0105]

String Representations

InChiKey (Click to copy)
MUSMANHMXROOTP-XMHDWVHVSA-N
InChi (Click to copy)
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
SMILES (Click to copy)
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

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Alkalimonas delamerensis (#265981)
Gammaproteobacteria (#1236)
Structure and Immunological Activity of the Lipopolysaccharide Isolated from the Species Alkalimonas delamerensis.,
Eur.J.Org.Chem, 2013

Other Databases

PubChem CID
139583276

Calculated Physicochemical Properties

Heavy Atoms 97
Rings 2
Aromatic Rings 0
Rotatable Bonds 64
Van der Waals Molecular Volume 1445.47
Topological Polar Surface Area 383.37
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 25
logP 17.45
Molar Refractivity 375.15

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Created at
24th Jun 2020
Updated at
24th Jun 2020