Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMSL02000002
Common NameLauroyl-Kdo2-Lipid IVA
Systematic NameDodecanoyl-Kdo2-Lipid IVA
Synonyms-
Exact Mass
2027.1375 (neutral)    Calculate m/z:
FormulaC96H176N2O38P2
CategorySaccharolipids [SL]
Main ClassAcylaminosugar glycans [SL02]
Sub Class-
PubChem CID9776848
InChIKeyJVUUYJGQIVCMIU-BKRVPYRZSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C96H176N2O38P2/c1-6-11-16-21-26-31-36-41-46-51-66(101)56-76(107)97-81-8
9(130-79(110)57-67(102)52-47-42-37-32-27-22-17-12-7-2)85(114)74(128-92(81)136-13
8(122,123)124)64-125-91-82(98-77(108)59-69(54-49-44-39-34-29-24-19-14-9-4)127-78
(109)55-50-45-40-35-30-25-20-15-10-5)90(131-80(111)58-68(103)53-48-43-38-33-28-2
3-18-13-8-3)88(135-137(119,120)121)75(129-91)65-126-95(93(115)116)61-73(84(113)8
7(133-95)72(106)63-100)132-96(94(117)118)60-70(104)83(112)86(134-96)71(105)62-99
/h66-75,81-92,99-106,112-114H,6-65H2,1-5H3,(H,97,107)(H,98,108)(H,115,116)(H,117
,118)(H2,119,120,121)(H2,122,123,124)/t66-,67-,68-,69-,70?,71-,72-,73-,74?,75?,8
1+,82+,83-,84-,85-,86?,87?,88-,89?,90?,91-,92-,95-,96-/m1/s1
SMILES-
MS Spectra-     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms138Rings4Aromatic Rings0Rotatable Bonds84
 van der Waals
Molecular Volume
1997.12Topological Polar
Surface Area
640.64Hydrogen
Bond Donors
19Hydrogen
Bond Acceptors
38
 logP19.38Molar
Refractivity
516.98