LIPID MAPS

Structure Database (LMSD)

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Systematic Name

NeuGcα2-3Galβ1-4GlcNAcβ1-3Galβ1-3GalNAcβ1-4(NeuGcα2-3)Galβ1-4Glcβ-Cer(d18:1/26:0)

Synonyms

LM ID

LMSP0601BQ06

Formula

C₁₀₆H₁₈₇N₅O₅₁

Exact Mass

Calculate m/z

2346.21931

Sum Composition

Hex(4)-HexNAc(2)-NeuGc(2)-Cer 44:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

IKTRNAQWBKHNEK-XSFASGEYSA-N

InChi (Click to copy)

InChI=1S/C106H187N5O51/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-70(129)109-58(59(124)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)55-147-99-84(139)83(138)89(68(51-118)152-99)155-102-87(142)96(162-106(104(145)146)44-61(126)74(111-72(131)54-121)93(160-106)78(133)63(128)46-113)90(69(52-119)153-102)156-98-76(108-57(4)123)91(79(134)64(47-114)148-98)157-100-85(140)94(80(135)65(48-115)149-100)158-97-75(107-56(3)122)82(137)88(67(50-117)151-97)154-101-86(141)95(81(136)66(49-116)150-101)161-105(103(143)144)43-60(125)73(110-71(130)53-120)92(159-105)77(132)62(127)45-112/h39,41,58-69,73-102,112-121,124-128,132-142H,5-38,40,42-55H2,1-4H3,(H,107,122)(H,108,123)(H,109,129)(H,110,130)(H,111,131)(H,143,144)(H,145,146)/b41-39+/t58-,59+,60-,61-,62+,63+,64+,65+,66+,67+,68+,69+,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-,105-,106-/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@@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)CO)[C@@H](O)C7)C(O)=O)[C@H]6O)[C@H](O)[C@H]5NC(=O)C)[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)CO)[C@@H](O)C3)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC