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Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMSP0506AH05
Common Name-
Systematic NameGalNAcα1-3GalNAcβ1-3Galα1-3(GalNAcβ1-4Galβ1-4GlcNAcβ1-6)Galβ1-4Glcβ-
Cer(d18:1/24:0)
Synonyms-
Exact Mass
2110.1661 (neutral)    Calculate m/z:
FormulaC98H175N5O43
CategorySphingolipids [SP]
Main ClassNeutral glycosphingolipids [SP05]
Sub ClassGalα1-3Galβ1-4Glc- (Isoglobo series) [SP0506]
AbbrevHex(4)-HexNAc(4)-Cer 42:1;O2
PubChem CID44261872
InChIKeyXOMJCBOHCAXVEI-PWAGLUAUSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C98H175N5O43/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-66(116)103-56(57(115)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)50-131-95-81(127)79(125)87(63(48-109)138-95)143-98-84(130)90(146-97-83(129)89(74(120)61(46-107)136-97)145-94-70(102-55(6)114)88(73(119)60(45-106)135-94)144-93-68(100-53(4)112)77(123)72(118)59(44-105)134-93)75(121)65(140-98)51-132-91-69(101-54(5)113)78(124)85(62(47-108)137-91)142-96-82(128)80(126)86(64(49-110)139-96)141-92-67(99-52(3)111)76(122)71(117)58(43-104)133-92/h39,41,56-65,67-98,104-110,115,117-130H,7-38,40,42-51H2,1-6H3,(H,99,111)(H,100,112)(H,101,113)(H,102,114)(H,103,116)/b41-39+/t56-,57+,58?,59?,60?,61?,62?,63?,64?,65?,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-,95+,96-,97?,98-/m0/s1
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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(CCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
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StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms146Rings8Aromatic Rings0Rotatable Bonds66
 van der Waals
Molecular Volume
2022.21Topological Polar
Surface Area
754.80Hydrogen
Bond Donors
27Hydrogen
Bond Acceptors
43
 logP10.44Molar
Refractivity
535.86