LIPID MAPS

Systematic Name

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

Synonyms

LM ID

LMSP0505CD03

Formula

C₁₁₂H₁₉₇N₅O₅₇

Exact Mass

Calculate m/z

2524.26705

Sum Composition

Hex(6)-HexNAc(4)-Fuc-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)

WPJCNRJFQUNRNB-ZNXSXWJCSA-N

InChi (Click to copy)

InChI=1S/C112H197N5O57/c1-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-68(133)117-56(57(132)38-36-34-32-30-28-26-21-19-17-15-13-11-9-2)50-153-106-87(148)84(145)95(66(48-126)164-106)168-111-89(150)99(76(137)60(42-120)158-111)172-104-71(115-54(6)130)80(141)93(64(46-124)162-104)166-109-88(149)98(75(136)59(41-119)156-109)171-103-70(114-53(5)129)81(142)94(65(47-125)161-103)167-110-90(151)101(78(139)61(43-121)157-110)174-105-72(116-55(7)131)97(170-107-85(146)82(143)73(134)51(3)154-107)96(67(49-127)163-105)169-112-91(152)100(77(138)62(44-122)159-112)173-102-69(113-52(4)128)79(140)92(63(45-123)160-102)165-108-86(147)83(144)74(135)58(40-118)155-108/h36,38,51,56-67,69-112,118-127,132,134-152H,8-35,37,39-50H2,1-7H3,(H,113,128)(H,114,129)(H,115,130)(H,116,131)(H,117,133)/b38-36+/t51-,56+,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,69-,70-,71-,72-,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+/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(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC