Structure database (LMSD)

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LM IDLMSP0506AJ07
Common Name-
Systematic NameGalNAcβ1-3Galα1-3(GalNAcβ1-4Galβ1-4GlcNAcβ1-6)Galβ1-4Glcβ-
Cer(d18:1/24:1(15Z))
Synonyms-
Exact Mass
1905.0711 (neutral)    Calculate m/z:
FormulaC90H160N4O38
CategorySphingolipids [SP]
Main ClassNeutral glycosphingolipids [SP05]
Sub ClassGalα1-3Galβ1-4Glc- (Isoglobo series) [SP0506]
PubChem CID44261890
InChIKeyZJHKCBXHBYMCJZ-PSXGLHPNSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C90H160N4O38/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-
37-39-41-62(105)94-53(54(104)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)48-119-87
-75(115)73(113)81(59(46-99)125-87)130-90-78(118)83(132-89-77(117)82(68(108)57(44
-97)123-89)131-86-64(92-51(4)102)71(111)67(107)56(43-96)122-86)69(109)61(127-90)
49-120-84-65(93-52(5)103)72(112)79(58(45-98)124-84)129-88-76(116)74(114)80(60(47
-100)126-88)128-85-63(91-50(3)101)70(110)66(106)55(42-95)121-85/h20-21,38,40,53-
61,63-90,95-100,104,106-118H,6-19,22-37,39,41-49H2,1-5H3,(H,91,101)(H,92,102)(H,
93,103)(H,94,105)/b21-20-,40-38+/t53-,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-/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)C4NC(=O)C)C3O)C2O)[
C@H](O)C1O)([H])(NC(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms132Rings7Aromatic Rings0Rotatable Bonds61
 van der Waals
Molecular Volume
1841.22Topological Polar
Surface Area
664.71Hydrogen
Bond Donors
24Hydrogen
Bond Acceptors
38
 logP10.54Molar
Refractivity
488.49