Structure Database (LMSD)

Common Name
Lipid A -disaccharide-1-P
Systematic Name
Lipid A -disaccharide-1-phosphate
Synonyms
LM ID
LMSL01040002
Status
Active
Exact Mass
Calculate m/z
1324.887636
Formula
C68H129N2O20P
Show lipids differing only in stereochemistry/bond geometry
Download as...
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]
Tetraacylaminosugars [SL0104]

String Representations

InChiKey (Click to copy)
HLDJGHAAKRKPAV-QDORLFPLSA-N
InChi (Click to copy)
InChI=1S/C68H129N2O20P/c1-5-9-13-17-21-25-29-33-37-41-51(72)45-57(76)69-61-65(88-59(78)47-53(74)43-39-35-31-27-23-19-15-11-7-3)63(80)55(49-71)86-67(61)85-50-56-64(81)66(89-60(79)48-54(75)44-40-36-32-28-24-20-16-12-8-4)62(68(87-56)90-91(82,83)84)70-58(77)46-52(73)42-38-34-30-26-22-18-14-10-6-2/h51-56,61-68,71-75,80-81H,5-50H2,1-4H3,(H,69,76)(H,70,77)(H2,82,83,84)/t51-,52-,53-,54-,55-,56-,61-,62-,63-,64-,65-,66-,67-,68-/m1/s1
SMILES (Click to copy)
O(P(O)(=O)O)[C@@H]1[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H](O)[C@@H](CO[C@H]2[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H](O)[C@@H](CO)O2)O1

References

Other Databases

CHEBI ID
18380
PubChem CID
9776847

Calculated Physicochemical Properties

Heavy Atoms 91
Rings 2
Aromatic Rings 0
Rotatable Bonds 60
Van der Waals Molecular Volume 1367.31
Topological Polar Surface Area 351.00
Hydrogen Bond Donors 11
Hydrogen Bond Acceptors 22
logP 15.68
Molar Refractivity 356.87

Admin

Created at
-
Updated at
22nd Nov 2021