LIPID MAPS

Structure Database (LMSD)

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Systematic Name

Galβ1-4GlcNAcβ1-3Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/24:1(15Z))

Synonyms

LM ID

LMSP0505CD07

Formula

C₁₁₆H₂₀₃N₅O₅₇

Exact Mass

Calculate m/z

2578.314

Sum Composition

Hex(6)-HexNAc(4)-Fuc-Cer 42:2;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

VDDPGSISNXDMGH-BQNICRKZSA-N

InChi (Click to copy)

InChI=1S/C116H203N5O57/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-72(137)121-60(61(136)42-40-38-36-34-32-30-21-19-17-15-13-11-9-2)54-157-110-91(152)88(149)99(70(52-130)168-110)172-115-93(154)103(80(141)64(46-124)162-115)176-108-75(119-58(6)134)84(145)97(68(50-128)166-108)170-113-92(153)102(79(140)63(45-123)160-113)175-107-74(118-57(5)133)85(146)98(69(51-129)165-107)171-114-94(155)105(82(143)65(47-125)161-114)178-109-76(120-59(7)135)101(174-111-89(150)86(147)77(138)55(3)158-111)100(71(53-131)167-109)173-116-95(156)104(81(142)66(48-126)163-116)177-106-73(117-56(4)132)83(144)96(67(49-127)164-106)169-112-90(151)87(148)78(139)62(44-122)159-112/h22-23,40,42,55,60-71,73-116,122-131,136,138-156H,8-21,24-39,41,43-54H2,1-7H3,(H,117,132)(H,118,133)(H,119,134)(H,120,135)(H,121,137)/b23-22-,42-40+/t55-,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+/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@@H]9O[C@H](CO)[C@@H](O[C@@H]%10O[C@H](CO)[C@H](O)[C@H](O)[C@H]%10O)[C@H](O)[C@H]9NC(=O)C)[C@H]8O)[C@H](O[C@H]8O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]8O)[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(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC