LIPID MAPS

Structure Database (LMSD)

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Systematic Name

NeuAcα2-3Galβ1-4GlcNAcβ1-3Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/16:0)

Synonyms

LM ID

LMSP0601ES01

Formula

C₁₀₅H₁₈₃N₅O₅₅

Exact Mass

Calculate m/z

2394.16767

Sum Composition

Hex(5)-HexNAc(3)-Fuc-NeuAc-Cer 34:1;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)

TXWPMRVSPFKKOY-DWOOGPDYSA-N

InChi (Click to copy)

InChI=1S/C105H183N5O55/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-34-53(124)52(110-64(127)35-33-31-29-27-25-23-21-19-17-15-13-11-9-2)46-146-98-80(139)78(137)87(62(44-118)155-98)158-101-81(140)91(71(130)56(38-112)149-101)161-95-66(107-49(5)121)75(134)85(60(42-116)152-95)156-100-82(141)93(73(132)57(39-113)148-100)163-97-68(109-51(7)123)90(160-99-79(138)77(136)69(128)47(3)147-99)88(63(45-119)154-97)159-102-83(142)92(72(131)58(40-114)150-102)162-96-67(108-50(6)122)76(135)86(61(43-117)153-96)157-103-84(143)94(74(133)59(41-115)151-103)165-105(104(144)145)36-54(125)65(106-48(4)120)89(164-105)70(129)55(126)37-111/h32,34,47,52-63,65-103,111-119,124-126,128-143H,8-31,33,35-46H2,1-7H3,(H,106,120)(H,107,121)(H,108,122)(H,109,123)(H,110,127)(H,144,145)/b34-32+/t47-,52+,53-,54+,55-,56-,57-,58-,59-,60-,61-,62-,63-,65-,66-,67-,68-,69-,70-,71+,72+,73+,74+,75-,76-,77-,78-,79+,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91+,92+,93+,94+,95+,96+,97+,98-,99-,100+,101+,102+,103+,105+/m1/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](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O[C@]9(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C9)C(O)=O)[C@H]8O)[C@H](O)[C@H]7NC(=O)C)[C@H]6O)[C@H](O[C@H]6O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H]5NC(=O)C)[C@H]4O)[C@H](O)[C@H]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC