Structure Database (LMSD)

Common Name
Kdo2-Lipid IVA
Systematic Name
Kdo2-Lipid IVA
Synonyms
LM ID
LMSL02000003
Status
Active
Exact Mass
Calculate m/z
1844.970579
Formula
C84H154N2O37P2
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]
Acylaminosugar glycans [SL02]

String Representations

InChiKey (Click to copy)
XAOLJGCZESYRFT-ICVWGWAISA-N
InChi (Click to copy)
InChI=1S/C84H154N2O37P2/c1-5-9-13-17-21-25-29-33-37-41-55(89)45-65(96)85-69-77(117-67(98)47-57(91)43-39-35-31-27-23-19-15-11-7-3)73(102)63(115-80(69)123-125(110,111)112)53-113-79-70(86-66(97)46-56(90)42-38-34-30-26-22-18-14-10-6-2)78(118-68(99)48-58(92)44-40-36-32-28-24-20-16-12-8-4)76(122-124(107,108)109)64(116-79)54-114-83(81(103)104)50-62(72(101)75(120-83)61(95)52-88)119-84(82(105)106)49-59(93)71(100)74(121-84)60(94)51-87/h55-64,69-80,87-95,100-102H,5-54H2,1-4H3,(H,85,96)(H,86,97)(H,103,104)(H,105,106)(H2,107,108,109)(H2,110,111,112)/t55-,56-,57-,58-,59?,60-,61-,62-,63?,64?,69+,70+,71-,72-,73-,74?,75?,76-,77?,78?,79-,80-,83-,84-/m1/s1
SMILES (Click to copy)

References

Other Databases

PubChem CID
9776849

Calculated Physicochemical Properties

Heavy Atoms 125
Rings 4
Aromatic Rings 0
Rotatable Bonds 72
Van der Waals Molecular Volume 1783.37
Topological Polar Surface Area 634.57
Hydrogen Bond Donors 20
Hydrogen Bond Acceptors 37
logP 14.91
Molar Refractivity 461.26

Admin

Created at
-
Updated at
-