Structure database (LMSD)

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LM IDLMSP0506AH03
Common Name-
Systematic NameGalNAcα1-3GalNAcβ1-3Galα1-3(GalNAcβ1-4Galβ1-4GlcNAcβ1-6)Galβ1-4Glcβ-
Cer(d18:1/20:0)
Synonyms-
Exact Mass
2054.1035 (neutral)    Calculate m/z:
FormulaC94H167N5O43
CategorySphingolipids [SP]
Main ClassNeutral glycosphingolipids [SP05]
Sub ClassGalα1-3Galβ1-4Glc- (Isoglobo series) [SP0506]
PubChem CID44261870
InChIKeyRSZTYQFXONQPMJ-XXSOGYNJSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C94H167N5O43/c1-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-62(
112)99-52(53(111)37-35-33-31-29-27-25-20-18-16-14-12-10-8-2)46-127-91-77(123)75(
121)83(59(44-105)134-91)139-94-80(126)86(142-93-79(125)85(70(116)57(42-103)132-9
3)141-90-66(98-51(6)110)84(69(115)56(41-102)131-90)140-89-64(96-49(4)108)73(119)
68(114)55(40-101)130-89)71(117)61(136-94)47-128-87-65(97-50(5)109)74(120)81(58(4
3-104)133-87)138-92-78(124)76(122)82(60(45-106)135-92)137-88-63(95-48(3)107)72(1
18)67(113)54(39-100)129-88/h35,37,52-61,63-94,100-106,111,113-126H,7-34,36,38-47
H2,1-6H3,(H,95,107)(H,96,108)(H,97,109)(H,98,110)(H,99,112)/b37-35+/t52-,53+,54?
,55?,56?,57?,58?,59?,60?,61?,63?,64?,65?,66?,67-,68-,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-/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(CCCCCCCCCCCCCCCCCCC)=O)
[C@]([H])(O)/C=C/CCCCCCCCCCCCC
StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms142Rings8Aromatic Rings0Rotatable Bonds62
 van der Waals
Molecular Volume
1953.01Topological Polar
Surface Area
754.80Hydrogen
Bond Donors
27Hydrogen
Bond Acceptors
43
 logP8.88Molar
Refractivity
517.39