LIPID MAPS

Structure Database (LMSD)

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Common Name

GD1a(d18:1/22:0)

Systematic Name

NeuAcα2-3Galβ1-3GalNAcβ1-4(NeuAcα2-3)Galβ1-4Glcβ-Cer(d18:1/22:0)

Synonyms

LM ID

LMSP0601AS04

Formula

C₈₈H₁₅₆N₄O₃₉

Exact Mass

Calculate m/z

1893.034681

Sum Composition

Hex(3)-HexNAc-NeuAc(2)-Cer 40:1;O2

Status

Active (generated by computational methods)

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Classification

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String Representations

InChiKey (Click to copy)

BFLPUKRPRZRARE-ALVQOSIFSA-N

InChi (Click to copy)

InChI=1S/C88H156N4O39/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-62(107)92-52(53(102)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2)48-120-82-71(113)70(112)74(60(46-97)123-82)125-84-73(115)80(131-88(86(118)119)41-55(104)64(90-50(4)100)78(129-88)67(109)57(106)43-94)75(61(47-98)124-84)126-81-65(91-51(5)101)76(68(110)58(44-95)121-81)127-83-72(114)79(69(111)59(45-96)122-83)130-87(85(116)117)40-54(103)63(89-49(3)99)77(128-87)66(108)56(105)42-93/h36,38,52-61,63-84,93-98,102-106,108-115H,6-35,37,39-48H2,1-5H3,(H,89,99)(H,90,100)(H,91,101)(H,92,107)(H,116,117)(H,118,119)/b38-36+/t52-,53+,54-,55-,56+,57+,58+,59+,60+,61+,63+,64+,65+,66+,67+,68-,69-,70+,71+,72+,73+,74+,75-,76+,77+,78+,79-,80+,81-,82+,83-,84-,87-,88-/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(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC