LIPID MAPS

Structure Database (LMSD)

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Common Name

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

Systematic Name

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

Synonyms

LM ID

LMSP0601CQ08

Formula

C₉₂H₁₆₂N₄O₄₁

Exact Mass

Calculate m/z

1979.071461

Sum Composition

Hex(3)-HexNAc-NeuGc(2)-Cer 44:2;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

MSBAKWLPRSIXTI-JQQVOWDWSA-N

InChi (Click to copy)

InChI=1S/C92H162N4O41/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-64(111)94-54(55(106)40-38-36-34-32-30-28-17-15-13-11-9-7-5-2)52-126-86-75(119)74(118)78(62(48-101)129-86)131-88-77(121)84(137-92(90(124)125)43-57(108)68(96-66(113)51-104)82(135-92)71(115)59(110)45-98)79(63(49-102)130-88)132-85-69(93-53(3)105)80(72(116)60(46-99)127-85)133-87-76(120)83(73(117)61(47-100)128-87)136-91(89(122)123)42-56(107)67(95-65(112)50-103)81(134-91)70(114)58(109)44-97/h18-19,38,40,54-63,67-88,97-104,106-110,114-121H,4-17,20-37,39,41-52H2,1-3H3,(H,93,105)(H,94,111)(H,95,112)(H,96,113)(H,122,123)(H,124,125)/b19-18-,40-38+/t54-,55+,56-,57-,58+,59+,60+,61+,62+,63+,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)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(CCCCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC