LIPID MAPS

Structure Database (LMSD)

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Common Name

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

Systematic Name

NeuAcα2-3Galβ1-3GalNAcβ1-4(NeuGcα2-3)Galβ1-4Glcβ-Cer(d18:1/20:0)

Synonyms

LM ID

LMSP0601BV03

Formula

C₈₆H₁₅₂N₄O₄₀

Exact Mass

Calculate m/z

1880.998296

Sum Composition

Hex(3)-HexNAc-NeuAc-NeuGc-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)

QIQZGJQTMAKLII-DPSVQACOSA-N

InChi (Click to copy)

InChI=1S/C86H152N4O40/c1-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-59(105)89-49(50(100)35-33-31-29-27-25-23-18-16-14-12-10-8-6-2)46-119-80-69(112)68(111)72(57(43-95)122-80)124-82-71(114)78(130-86(84(117)118)38-52(102)62(90-60(106)45-97)76(128-86)65(108)54(104)40-92)73(58(44-96)123-82)125-79-63(88-48(4)99)74(66(109)55(41-93)120-79)126-81-70(113)77(67(110)56(42-94)121-81)129-85(83(115)116)37-51(101)61(87-47(3)98)75(127-85)64(107)53(103)39-91/h33,35,49-58,61-82,91-97,100-104,107-114H,5-32,34,36-46H2,1-4H3,(H,87,98)(H,88,99)(H,89,105)(H,90,106)(H,115,116)(H,117,118)/b35-33+/t49-,50+,51-,52-,53+,54+,55+,56+,57+,58+,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)C)[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