LIPID MAPS

Structure Database (LMSD)

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Systematic Name

NeuGcα2-8NeuGcα2-3Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/22:0)

Synonyms

LM ID

LMSP0601FG04

Formula

C₈₈H₁₅₆N₄O₄₁

Exact Mass

Calculate m/z

1925.024511

Sum Composition

Hex(3)-HexNAc-NeuGc(2)-Cer 40:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

No other lipid differing only in stereochemistry/bond geometry found

Classification

String Representations

InChiKey (Click to copy)

VEMXJHGIOGOEBV-YSZMDGQUSA-N

InChi (Click to copy)

InChI=1S/C88H156N4O41/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-37-60(106)90-50(51(102)36-34-32-30-28-26-24-17-15-13-11-9-7-5-2)48-122-82-72(115)71(114)76(59(45-98)126-82)128-83-73(116)79(67(110)55(41-94)123-83)129-81-65(89-49(3)101)70(113)75(58(44-97)125-81)127-84-74(117)80(68(111)56(42-95)124-84)133-88(86(120)121)39-53(104)64(92-62(108)47-100)78(132-88)69(112)57(43-96)130-87(85(118)119)38-52(103)63(91-61(107)46-99)77(131-87)66(109)54(105)40-93/h34,36,50-59,63-84,93-100,102-105,109-117H,4-33,35,37-48H2,1-3H3,(H,89,101)(H,90,106)(H,91,107)(H,92,108)(H,118,119)(H,120,121)/b36-34+/t50-,51+,52-,53-,54+,55+,56+,57+,58+,59+,63+,64+,65+,66+,67-,68-,69+,70+,71+,72+,73+,74+,75-,76+,77+,78+,79-,80-,81-,82+,83-,84-,87+,88-/m0/s1

SMILES (Click to copy)

[C@](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@@H](CO)O1)O)O[C@H]1[C@H](NC(C)=O)[C@@H](O)[C@H]([C@@H](CO)O1)O[C@@H]1O[C@@H]([C@@H]([C@@H]([C@H]1O)O[C@]1(C(=O)O)C[C@@H]([C@H]([C@]([C@@H]([C@@H](CO)O[C@]2(C(=O)O)C[C@@H]([C@H]([C@]([C@@H]([C@@H](CO)O)O)(O2)[H])NC(CO)=O)O)O)(O1)[H])NC(CO)=O)O)O)CO)O)O)O)([H])(NC(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC