Structure Database (LMSD)

Common Name
Alkalimonas delamerensis Lipid A Penta-acyl form
Systematic Name
Synonyms
LM ID
LMSL01050002
Formula
C70H132N2O23P2
Exact Mass
Calculate m/z
1430.869619
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

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

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

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

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

Admin

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