LIPID MAPS

Structure Database (LMSD)

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Systematic Name

NeuAcα2-3Galβ1-4GlcNAcβ1-3(Galα1-3Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/16:0)

Synonyms

LM ID

LMSP0601FR01

Formula

C₁₀₅H₁₈₃N₅O₅₆

Exact Mass

Calculate m/z

2410.162585

Sum Composition

Hex(6)-HexNAc(3)-NeuAc-Cer 34:1;O2

Status

Computationally Generated

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

VHJHCSAOVGUADY-YDFROJQZSA-N

InChi (Click to copy)

InChI=1S/C105H183N5O56/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-52(124)51(110-64(127)34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)45-147-98-81(140)79(138)89(62(44-119)156-98)161-101-82(141)91(71(130)56(38-113)151-101)162-96-67(108-49(5)122)76(135)87(60(42-117)154-96)159-102-84(143)93(74(133)63(157-102)46-148-95-66(107-48(4)121)75(134)86(59(41-116)153-95)158-100-83(142)92(72(131)57(39-114)150-100)164-99-80(139)78(137)70(129)55(37-112)149-99)163-97-68(109-50(6)123)77(136)88(61(43-118)155-97)160-103-85(144)94(73(132)58(40-115)152-103)166-105(104(145)146)35-53(125)65(106-47(3)120)90(165-105)69(128)54(126)36-111/h31,33,51-63,65-103,111-119,124-126,128-144H,7-30,32,34-46H2,1-6H3,(H,106,120)(H,107,121)(H,108,122)(H,109,123)(H,110,127)(H,145,146)/b33-31+/t51-,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-/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](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO[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](O)[C@H]7O)[C@H]6O)[C@H](O)[C@H]5NC(=O)C)[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@]7(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C7)C(O)=O)[C@H]6O)[C@H](O)[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