LIPID MAPS

Structure Database (LMSD)

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Systematic Name

GalNAcα1-3(Fucα1-2)Galβ1-3GalNAcα1-3(Fucα1-2)Galβ1-4GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/20:0)

Synonyms

LM ID

LMSP0505AY03

Formula

C₁₁₂H₁₉₇N₅O₅₆

Exact Mass

Calculate m/z

2508.272135

Sum Composition

Hex(5)-HexNAc(4)-Fuc(2)-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)

JJXDVRVSRVRJNV-GKPTYEKKSA-N

InChi (Click to copy)

InChI=1S/C112H197N5O56/c1-9-11-13-15-17-19-21-23-24-25-26-28-30-32-34-36-38-40-68(132)117-57(58(131)39-37-35-33-31-29-27-22-20-18-16-14-12-10-2)50-152-106-89(149)86(146)94(67(49-126)163-106)165-110-91(151)97(78(138)62(44-121)158-110)169-103-70(114-54(6)128)82(142)92(65(47-124)161-103)164-109-90(150)96(77(137)61(43-120)157-109)168-104-71(115-55(7)129)83(143)93(66(48-125)162-104)166-111-100(172-107-87(147)84(144)73(133)51(3)153-107)99(80(140)63(45-122)159-111)171-105-72(116-56(8)130)95(76(136)60(42-119)156-105)167-112-101(173-108-88(148)85(145)74(134)52(4)154-108)98(79(139)64(46-123)160-112)170-102-69(113-53(5)127)81(141)75(135)59(41-118)155-102/h37,39,51-52,57-67,69-112,118-126,131,133-151H,9-36,38,40-50H2,1-8H3,(H,113,127)(H,114,128)(H,115,129)(H,116,130)(H,117,132)/b39-37+/t51-,52-,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](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]9NC(=O)C)[C@H]8O[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]6O[C@H](C)[C@@H](O)[C@@H](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