LIPID MAPS

Structure Database (LMSD)

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Common Name

GD1a(d18:1/20:0)

Systematic Name

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

Synonyms

LM ID

LMSP0601AS03

Formula

C₈₆H₁₅₂N₄O₃₉

Exact Mass

Calculate m/z

1865.003381

Sum Composition

Hex(3)-HexNAc-NeuAc(2)-Cer 38:1;O2

Status

Active (generated by computational methods)

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Classification

Reactions

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String Representations

InChiKey (Click to copy)

UPMLUBZFFWELOX-SDHUSZPQSA-N

InChi (Click to copy)

InChI=1S/C86H152N4O39/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-60(105)90-50(51(100)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2)46-118-80-69(111)68(110)72(58(44-95)121-80)123-82-71(113)78(129-86(84(116)117)39-53(102)62(88-48(4)98)76(127-86)65(107)55(104)41-92)73(59(45-96)122-82)124-79-63(89-49(5)99)74(66(108)56(42-93)119-79)125-81-70(112)77(67(109)57(43-94)120-81)128-85(83(114)115)38-52(101)61(87-47(3)97)75(126-85)64(106)54(103)40-91/h34,36,50-59,61-82,91-96,100-104,106-113H,6-33,35,37-46H2,1-5H3,(H,87,97)(H,88,98)(H,89,99)(H,90,105)(H,114,115)(H,116,117)/b36-34+/t50-,51+,52-,53-,54+,55+,56+,57+,58+,59+,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)C)[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