LIPID MAPS

Structure Database (LMSD)

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Common Name

GD1a (NeuGc/NeuGc)(d18:1/22:0)

Systematic Name

NeuGcα2-3Galβ1-3GalNAcβ1-4(NeuGcα2-3)Galβ1-4Glcβ-Cer(d18:1/22:0)

Synonyms

LM ID

LMSP0601CQ04

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

Main

Classification

String Representations

InChiKey (Click to copy)

JVVGDDNRCTUEPC-OFGYRSQJSA-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(107)90-50(51(102)36-34-32-30-28-26-24-17-15-13-11-9-7-5-2)48-122-82-71(115)70(114)74(58(44-97)125-82)127-84-73(117)80(133-88(86(120)121)39-53(104)64(92-62(109)47-100)78(131-88)67(111)55(106)41-94)75(59(45-98)126-84)128-81-65(89-49(3)101)76(68(112)56(42-95)123-81)129-83-72(116)79(69(113)57(43-96)124-83)132-87(85(118)119)38-52(103)63(91-61(108)46-99)77(130-87)66(110)54(105)40-93/h34,36,50-59,63-84,93-100,102-106,110-117H,4-33,35,37-48H2,1-3H3,(H,89,101)(H,90,107)(H,91,108)(H,92,109)(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]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@]5(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)CO)[C@@H](O)C5)C(O)=O)[C@H]4O)[C@H]3NC(=O)C)[C@H](O[C@]3(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)CO)[C@@H](O)C3)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC