LIPID MAPS

Structure Database (LMSD)

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Common Name

GD1a (NeuGc/NeuGc)(d18:1/20:0)

Systematic Name

NeuGcα2-3Galβ1-3GalNAcβ1-4(NeuGcα2-3)Galβ1-4Glcβ-Cer(d18:1/20:0)

Synonyms

LM ID

LMSP0601CQ03

Formula

C₈₆H₁₅₂N₄O₄₁

Exact Mass

Calculate m/z

1896.993211

Sum Composition

Hex(3)-HexNAc-NeuGc(2)-Cer 38:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

WRLBWBJWCKRPHJ-KMENKKMWSA-N

InChi (Click to copy)

InChI=1S/C86H152N4O41/c1-4-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-33-35-58(105)88-48(49(100)34-32-30-28-26-24-22-17-15-13-11-9-7-5-2)46-120-80-69(113)68(112)72(56(42-95)123-80)125-82-71(115)78(131-86(84(118)119)37-51(102)62(90-60(107)45-98)76(129-86)65(109)53(104)39-92)73(57(43-96)124-82)126-79-63(87-47(3)99)74(66(110)54(40-93)121-79)127-81-70(114)77(67(111)55(41-94)122-81)130-85(83(116)117)36-50(101)61(89-59(106)44-97)75(128-85)64(108)52(103)38-91/h32,34,48-57,61-82,91-98,100-104,108-115H,4-31,33,35-46H2,1-3H3,(H,87,99)(H,88,105)(H,89,106)(H,90,107)(H,116,117)(H,118,119)/b34-32+/t48-,49+,50-,51-,52+,53+,54+,55+,56+,57+,61+,62+,63+,64+,65+,66-,67-,68+,69+,70+,71+,72+,73-,74+,75+,76+,77-,78+,79-,80+,81-,82-,85-,86-/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(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC