LIPID MAPS

Structure Database (LMSD)

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Systematic Name

NeuAcα2-3Galβ1-4GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/26:0)

Synonyms

LM ID

LMSP0601FK06

Formula

C₁₀₉H₁₉₃N₅O₅₁

Exact Mass

Calculate m/z

2388.26626

Sum Composition

Hex(5)-HexNAc(3)-NeuAc-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)

BLKMTSRLQBUPEB-WBJCSJMBSA-N

InChi (Click to copy)

InChI=1S/C109H193N5O51/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-72(131)114-60(61(128)43-41-39-37-35-33-31-20-18-16-14-12-10-8-2)55-148-103-86(141)85(140)94(71(54-123)156-103)160-106-89(144)98(80(135)66(49-118)151-106)163-101-75(112-58(5)126)83(138)92(69(52-121)154-101)158-104-87(142)96(78(133)64(47-116)149-104)161-100-74(111-57(4)125)82(137)91(68(51-120)153-100)157-105-88(143)97(79(134)65(48-117)150-105)162-102-76(113-59(6)127)84(139)93(70(53-122)155-102)159-107-90(145)99(81(136)67(50-119)152-107)165-109(108(146)147)45-62(129)73(110-56(3)124)95(164-109)77(132)63(130)46-115/h41,43,60-71,73-107,115-123,128-130,132-145H,7-40,42,44-55H2,1-6H3,(H,110,124)(H,111,125)(H,112,126)(H,113,127)(H,114,131)(H,146,147)/b43-41+/t60-,61+,62-,63+,64+,65+,66+,67+,68+,69+,70+,71+,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+,104-,105-,106-,107-,109-/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](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]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(CCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC