LIPID MAPS

Systematic Name

NeuAcα2-3Galβ1-4GlcNAcβ1-3(GlcNAcα1-3(Fucα1-2)Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/20:0)

Synonyms

LM ID

LMSP0601GA03

Formula

C₁₁₇H₂₀₄N₆O₆₀

Exact Mass

Calculate m/z

2653.309644

Sum Composition

Hex(4)-HexNAc(3)-Fuc-NeuAc-Cer 38:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

JDGVZIWQQZXCBK-SGESWWDRSA-N

InChi (Click to copy)

InChI=1S/C117H204N6O60/c1-9-11-13-15-17-19-21-23-24-25-26-28-30-32-34-36-38-40-72(141)123-59(60(138)39-37-35-33-31-29-27-22-20-18-16-14-12-10-2)51-162-110-92(156)90(154)99(70(50-132)172-110)176-112-93(157)101(81(145)64(44-126)166-112)178-108-76(121-57(7)136)87(151)96(68(48-130)170-108)174-113-94(158)102(179-109-77(122-58(8)137)88(152)97(69(49-131)171-109)175-114-95(159)103(82(146)65(45-127)167-114)183-117(116(160)161)41-61(139)73(118-54(4)133)100(182-117)79(143)62(140)42-124)84(148)71(173-113)52-163-106-75(120-56(6)135)86(150)98(67(47-129)169-106)177-115-105(181-111-91(155)89(153)78(142)53(3)164-111)104(83(147)66(46-128)168-115)180-107-74(119-55(5)134)85(149)80(144)63(43-125)165-107/h37,39,53,59-71,73-115,124-132,138-140,142-159H,9-36,38,40-52H2,1-8H3,(H,118,133)(H,119,134)(H,120,135)(H,121,136)(H,122,137)(H,123,141)(H,160,161)/b39-37+/t53-,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+,117+/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]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]7NC(=O)C)[C@H]6O[C@H]6O[C@H](C)[C@@H](O)[C@@H](O)[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(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC