Structure database (LMSD)

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LM IDLMSP0506AH04
Common Name-
Systematic NameGalNAcα1-3GalNAcβ1-3Galα1-3(GalNAcβ1-4Galβ1-4GlcNAcβ1-6)Galβ1-4Glcβ-
Cer(d18:1/22:0)
Synonyms-
Exact Mass
2082.1348 (neutral)    Calculate m/z:
FormulaC96H171N5O43
CategorySphingolipids [SP]
Main ClassNeutral glycosphingolipids [SP05]
Sub ClassGalα1-3Galβ1-4Glc- (Isoglobo series) [SP0506]
PubChem CID44261871
InChIKeyUJZVLDHQKHVFIX-WQDVFLKHSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C96H171N5O43/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-
40-64(114)101-54(55(113)39-37-35-33-31-29-27-20-18-16-14-12-10-8-2)48-129-93-79(
125)77(123)85(61(46-107)136-93)141-96-82(128)88(144-95-81(127)87(72(118)59(44-10
5)134-95)143-92-68(100-53(6)112)86(71(117)58(43-104)133-92)142-91-66(98-51(4)110
)75(121)70(116)57(42-103)132-91)73(119)63(138-96)49-130-89-67(99-52(5)111)76(122
)83(60(45-106)135-89)140-94-80(126)78(124)84(62(47-108)137-94)139-90-65(97-50(3)
109)74(120)69(115)56(41-102)131-90/h37,39,54-63,65-96,102-108,113,115-128H,7-36,
38,40-49H2,1-6H3,(H,97,109)(H,98,110)(H,99,111)(H,100,112)(H,101,114)/b39-37+/t5
4-,55+,56?,57?,58?,59?,60?,61?,62?,63?,65?,66?,67?,68?,69-,70-,71-,72-,73-,74+,7
5+,76+,77+,78+,79?,80?,81?,82?,83+,84-,85+,86+,87-,88-,89+,90-,91?,92-,93+,94-,9
5?,96-/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(CCCCCCCCCCCCCCCCCCCCC)=
O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms144Rings8Aromatic Rings0Rotatable Bonds64
 van der Waals
Molecular Volume
1987.61Topological Polar
Surface Area
754.80Hydrogen
Bond Donors
27Hydrogen
Bond Acceptors
43
 logP9.66Molar
Refractivity
526.63