LIPID MAPS

Structure Database (LMSD)

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Common Name

GD1a (NeuAc/NeuGc)(d18:1/26:1(17Z))

Systematic Name

NeuAcα2-3Galβ1-3GalNAcβ1-4(NeuGcα2-3)Galβ1-4Glcβ-Cer(d18:1/26:1(17Z))

Synonyms

LM ID

LMSP0601BV08

Formula

C₉₂H₁₆₂N₄O₄₀

Exact Mass

Calculate m/z

1963.076546

Sum Composition

Hex(3)-HexNAc-NeuAc-NeuGc-Cer 44:2;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)

BRECGCWCPYRJTR-KZSCXJDGSA-N

InChi (Click to copy)

InChI=1S/C92H162N4O40/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-65(111)95-55(56(106)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)52-125-86-75(118)74(117)78(63(49-101)128-86)130-88-77(120)84(136-92(90(123)124)44-58(108)68(96-66(112)51-103)82(134-92)71(114)60(110)46-98)79(64(50-102)129-88)131-85-69(94-54(4)105)80(72(115)61(47-99)126-85)132-87-76(119)83(73(116)62(48-100)127-87)135-91(89(121)122)43-57(107)67(93-53(3)104)81(133-91)70(113)59(109)45-97/h19-20,39,41,55-64,67-88,97-103,106-110,113-120H,5-18,21-38,40,42-52H2,1-4H3,(H,93,104)(H,94,105)(H,95,111)(H,96,112)(H,121,122)(H,123,124)/b20-19-,41-39+/t55-,56+,57-,58-,59+,60+,61+,62+,63+,64+,67+,68+,69+,70+,71+,72-,73-,74+,75+,76+,77+,78+,79-,80+,81+,82+,83-,84+,85-,86+,87-,88-,91-,92-/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(CCCCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC