Structure database (LMSD)

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LM IDLMSP0601AD02
Common Name-
Systematic NameNeuAcα2-6(NeuAcα2-3)Galβ1-3GalNAcβ1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/18:0)
Synonyms-
Exact Mass
1999.0249 (neutral)    Calculate m/z:
FormulaC90H158N4O44
CategorySphingolipids [SP]
Main ClassAcidic glycosphingolipids [SP06]
Sub ClassGangliosides [SP0601]
PubChem CID44261989
InChIKeyPHAVVITWCXWTMO-YOGLILKCSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C90H158N4O44/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-60(109)94
-49(50(104)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2)44-125-83-71(117)69(115)75(
57(42-99)129-83)132-84-72(118)70(116)76(58(43-100)130-84)133-85-73(119)80(67(113
)56(41-98)128-85)135-82-63(93-48(5)103)77(66(112)55(40-97)127-82)134-86-74(120)8
1(138-90(88(123)124)37-52(106)62(92-47(4)102)79(137-90)65(111)54(108)39-96)68(11
4)59(131-86)45-126-89(87(121)122)36-51(105)61(91-46(3)101)78(136-89)64(110)53(10
7)38-95/h32,34,49-59,61-86,95-100,104-108,110-120H,6-31,33,35-45H2,1-5H3,(H,91,1
01)(H,92,102)(H,93,103)(H,94,109)(H,121,122)(H,123,124)/b34-32+/t49-,50+,51?,52?
,53+,54+,55?,56?,57?,58?,59?,61+,62+,63?,64+,65+,66-,67-,68-,69+,70+,71?,72?,73?
,74?,75+,76-,77+,78?,79?,80-,81-,82-,83+,84-,85?,86-,89+,90-/m0/s1
SMILES-
StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms138Rings7Aromatic Rings0Rotatable Bonds62
 van der Waals
Molecular Volume
1891.32Topological Polar
Surface Area
779.77Hydrogen
Bond Donors
28Hydrogen
Bond Acceptors
44
 logP7.40Molar
Refractivity
496.31