In-Silico Structure database (LMISSD)

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LM IDLMSP0506AI05
Common Name-
Systematic NameGalNAcα1-3GalNAcβ1-3Galα1-3(Galβ1-4GlcNAcβ1-6)Galβ1-4Glcβ-Cer(d18:1/24:0)
Synonyms-
Exact Mass
1907.0867 (neutral)    Calculate m/z:
FormulaC90H162N4O38
CategorySphingolipids [SP]
Main ClassNeutral glycosphingolipids [SP05]
Sub ClassGalα1-3Galβ1-4Glc- (Isoglobo series) [SP0506]
PubChem Compound ID (CID)44261880
InChIKeyKIEAOTNFAABVPM-FGKXOSCKSA-N
InChIInChI=1S/C90H162N4O38/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
-76(116)74(114)80(60(47-100)126-87)129-90-78(118)83(70(110)61(127-90)49-120-84-6
4(92-51(4)102)72(112)79(59(46-99)125-84)128-88-75(115)73(113)67(107)56(43-96)123
-88)132-89-77(117)82(69(109)58(45-98)124-89)131-86-65(93-52(5)103)81(68(108)57(4
4-97)122-86)130-85-63(91-50(3)101)71(111)66(106)55(42-95)121-85/h38,40,53-61,63-
90,95-100,104,106-118H,6-37,39,41-49H2,1-5H3,(H,91,101)(H,92,102)(H,93,103)(H,94
,105)/b40-38+/t53-,54+,55?,56?,57?,58?,59?,60?,61?,63?,64?,65?,66-,67-,68-,69-,7
0-,71+,72+,73-,74+,75?,76?,77?,78?,79+,80+,81+,82-,83-,84+,85?,86-,87+,88-,89?,9
0-/m0/s1
SMILESCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](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](O)C4O)[C@H](O)C3NC(C)=O)[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(C)=O)C4NC(C)=O)C3O)C2O)[C@H](O)C1O)[C@H](O)/C=C/CCCCCCCCCCCCC
MS Spectra-     
StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms132Rings7Aromatic Rings0Rotatable Bonds62
 van der Waals
Molecular Volume
1843.86Topological Polar
Surface Area
664.71Hydrogen
Bond Donors
24Hydrogen
Bond Acceptors
38
 logP10.76Molar
Refractivity
488.58