Structure database (LMSD)

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LM IDLMSP0506AH01
Common Name-
Systematic NameGalNAcα1-3GalNAcβ1-3Galα1-3(GalNAcβ1-4Galβ1-4GlcNAcβ1-6)Galβ1-4Glcβ-
Cer(d18:1/16:0)
Synonyms-
Exact Mass
1998.0409 (neutral)    Calculate m/z:
FormulaC90H159N5O43
CategorySphingolipids [SP]
Main ClassNeutral glycosphingolipids [SP05]
Sub ClassGalα1-3Galβ1-4Glc- (Isoglobo series) [SP0506]
PubChem CID44261868
InChIKeyKLWPHAAYLGNDLS-PODFLKALSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C90H159N5O43/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-49(107)48(95-58
(108)34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)42-123-87-73(119)71(117)79(55(40
-101)130-87)135-90-76(122)82(138-89-75(121)81(66(112)53(38-99)128-89)137-86-62(9
4-47(6)106)80(65(111)52(37-98)127-86)136-85-60(92-45(4)104)69(115)64(110)51(36-9
7)126-85)67(113)57(132-90)43-124-83-61(93-46(5)105)70(116)77(54(39-100)129-83)13
4-88-74(120)72(118)78(56(41-102)131-88)133-84-59(91-44(3)103)68(114)63(109)50(35
-96)125-84/h31,33,48-57,59-90,96-102,107,109-122H,7-30,32,34-43H2,1-6H3,(H,91,10
3)(H,92,104)(H,93,105)(H,94,106)(H,95,108)/b33-31+/t48-,49+,50?,51?,52?,53?,54?,
55?,56?,57?,59?,60?,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-,87+,88-,89?,90-/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(CCCCCCCCCCCCCCC)=O)[C@]
([H])(O)/C=C/CCCCCCCCCCCCC
StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms138Rings8Aromatic Rings0Rotatable Bonds58
 van der Waals
Molecular Volume
1883.81Topological Polar
Surface Area
754.80Hydrogen
Bond Donors
27Hydrogen
Bond Acceptors
43
 logP7.32Molar
Refractivity
498.93