LIPID MAPS

Structure Database (LMSD)

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Common Name

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

Systematic Name

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

Synonyms

LM ID

LMSP0601AS08

Formula

C₉₂H₁₆₂N₄O₃₉

Exact Mass

Calculate m/z

1947.081631

Sum Composition

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

Status

Active (generated by computational methods)

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Classification

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String Representations

InChiKey (Click to copy)

WSELRPPDZDNVAB-AEQVDOIHSA-N

InChi (Click to copy)

InChI=1S/C92H162N4O39/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-66(111)96-56(57(106)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)52-124-86-75(117)74(116)78(64(50-101)127-86)129-88-77(119)84(135-92(90(122)123)45-59(108)68(94-54(4)104)82(133-92)71(113)61(110)47-98)79(65(51-102)128-88)130-85-69(95-55(5)105)80(72(114)62(48-99)125-85)131-87-76(118)83(73(115)63(49-100)126-87)134-91(89(120)121)44-58(107)67(93-53(3)103)81(132-91)70(112)60(109)46-97/h20-21,40,42,56-65,67-88,97-102,106-110,112-119H,6-19,22-39,41,43-52H2,1-5H3,(H,93,103)(H,94,104)(H,95,105)(H,96,111)(H,120,121)(H,122,123)/b21-20-,42-40+/t56-,57+,58-,59-,60+,61+,62+,63+,64+,65+,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)C)[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