Structure database (LMSD)

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LM IDLMSP0506AH06
Common Name-
Systematic NameGalNAcα1-3GalNAcβ1-3Galα1-3(GalNAcβ1-4Galβ1-4GlcNAcβ1-6)Galβ1-4Glcβ-
Cer(d18:1/26:0)
Synonyms-
Exact Mass
2138.1974 (neutral)    Calculate m/z:
FormulaC100H179N5O43
CategorySphingolipids [SP]
Main ClassNeutral glycosphingolipids [SP05]
Sub ClassGalα1-3Galβ1-4Glc- (Isoglobo series) [SP0506]
PubChem CID44261873
InChIKeyPEJBPQMLIGJGCQ-LOUUUSEISA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C100H179N5O43/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34
-36-38-40-42-44-68(118)105-58(59(117)43-41-39-37-35-33-31-20-18-16-14-12-10-8-2)
52-133-97-83(129)81(127)89(65(50-111)140-97)145-100-86(132)92(148-99-85(131)91(7
6(122)63(48-109)138-99)147-96-72(104-57(6)116)90(75(121)62(47-108)137-96)146-95-
70(102-55(4)114)79(125)74(120)61(46-107)136-95)77(123)67(142-100)53-134-93-71(10
3-56(5)115)80(126)87(64(49-110)139-93)144-98-84(130)82(128)88(66(51-112)141-98)1
43-94-69(101-54(3)113)78(124)73(119)60(45-106)135-94/h41,43,58-67,69-100,106-112
,117,119-132H,7-40,42,44-53H2,1-6H3,(H,101,113)(H,102,114)(H,103,115)(H,104,116)
(H,105,118)/b43-41+/t58-,59+,60?,61?,62?,63?,64?,65?,66?,67?,69?,70?,71?,72?,73-
,74-,75-,76-,77-,78+,79+,80+,81+,82+,83?,84?,85?,86?,87+,88-,89+,90+,91-,92-,93+
,94-,95?,96-,97+,98-,99?,100-/m0/s1
SMILES[C@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](
O[C@@H]5OC(CO)[C@H](O)[C@H](O)C5NC(=O)C)[C@H](O)C4O)[C@H](O)C3NC(=O)C)[C@H](O)[C
@H](O[C@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@H](O)
[C@H](O)C5NC(=O)C)C4NC(=O)C)C3O)C2O)[C@H](O)C1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCC
CC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms148Rings8Aromatic Rings0Rotatable Bonds68
 van der Waals
Molecular Volume
2056.81Topological Polar
Surface Area
754.80Hydrogen
Bond Donors
27Hydrogen
Bond Acceptors
43
 logP11.22Molar
Refractivity
545.10