LIPID MAPS

Structure Database (LMSD)

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Systematic Name

Galα1-3Galβ1-4GlcNAcβ1-3(Galα1-3Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3(GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/18:0)

Synonyms

LM ID

LMSP0505BZ02

Formula

C₁₂₄H₂₁₆N₆O₆₈

Exact Mass

Calculate m/z

2877.362864

Sum Composition

Hex(8)-HexNAc(5)-Cer 36:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

JSTOINALYCMQJQ-HORROLRXSA-N

InChi (Click to copy)

InChI=1S/C124H216N6O68/c1-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-72(148)130-57(58(147)36-34-32-30-28-26-24-21-19-17-15-13-11-9-2)49-173-117-96(167)93(164)106(69(48-141)186-117)193-122-97(168)107(81(152)62(41-134)181-122)194-114-75(127-54(5)144)89(160)104(67(46-139)183-114)191-123-100(171)110(84(155)70(187-123)50-174-112-73(125-52(3)142)86(157)78(149)59(38-131)176-112)195-116-77(129-56(7)146)90(161)105(68(47-140)185-116)192-124-101(172)111(196-115-76(128-55(6)145)88(159)103(66(45-138)184-115)190-121-99(170)109(83(154)64(43-136)180-121)198-119-95(166)92(163)80(151)61(40-133)178-119)85(156)71(188-124)51-175-113-74(126-53(4)143)87(158)102(65(44-137)182-113)189-120-98(169)108(82(153)63(42-135)179-120)197-118-94(165)91(162)79(150)60(39-132)177-118/h34,36,57-71,73-124,131-141,147,149-172H,8-33,35,37-51H2,1-7H3,(H,125,142)(H,126,143)(H,127,144)(H,128,145)(H,129,146)(H,130,148)/b36-34+/t57-,58+,59+,60+,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-,108-,109-,110-,111-,112+,113+,114-,115-,116-,117+,118+,119+,120-,121-,122-,123-,124-/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](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]7O[C@H](CO)[C@@H](O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O[C@H]9O[C@H](CO)[C@H](O)[C@H](O)[C@H]9O)[C@H]8O)[C@H](O)[C@H]7NC(=O)C)[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@H]9O[C@H](CO)[C@H](O)[C@H](O)[C@H]9O)[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(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC