Structure database (LMSD)

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LM IDLMSL02000003
Common NameKdo2-Lipid IVA
Systematic NameKdo2-Lipid IVA
Synonyms-
Exact Mass
1844.9706 (neutral)    Calculate m/z:
FormulaC84H154N2O37P2
CategorySaccharolipids [SL]
Main ClassAcylaminosugar glycans [SL02]
Sub Class-
PubChem Compound ID (CID)9776849
METABOLOMICS ID-
KEGG ID-
HMDB ID-
YMDB ID-
CHEBI ID-
InChIKeyXAOLJGCZESYRFT-ICVWGWAISA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C84H154N2O37P2/c1-5-9-13-17-21-25-29-33-37-41-55(89)45-65(96)85-69-77(1
17-67(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-
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms125Rings4Aromatic Rings0Rotatable Bonds72
 van der Waals
Molecular Volume
1783.37Topological Polar
Surface Area
634.57Hydrogen
Bond Donors
20Hydrogen
Bond Acceptors
37
 logP14.91Molar
Refractivity
461.26    
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