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(d18:1/22:0)

Synonyms

LM ID

LMSP0505AY04

Formula

C₁₁₄H₂₀₁N₅O₅₆

Exact Mass

Calculate m/z

2536.303435

Sum Composition

Hex(5)-HexNAc(4)-Fuc(2)-Cer 40:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

GMCGCVPTYXCMJY-YYHAGGCMSA-N

InChi (Click to copy)

InChI=1S/C114H201N5O56/c1-9-11-13-15-17-19-21-23-24-25-26-27-28-30-32-34-36-38-40-42-70(134)119-59(60(133)41-39-37-35-33-31-29-22-20-18-16-14-12-10-2)52-154-108-91(151)88(148)96(69(51-128)165-108)167-112-93(153)99(80(140)64(46-123)160-112)171-105-72(116-56(6)130)84(144)94(67(49-126)163-105)166-111-92(152)98(79(139)63(45-122)159-111)170-106-73(117-57(7)131)85(145)95(68(50-127)164-106)168-113-102(174-109-89(149)86(146)75(135)53(3)155-109)101(82(142)65(47-124)161-113)173-107-74(118-58(8)132)97(78(138)62(44-121)158-107)169-114-103(175-110-90(150)87(147)76(136)54(4)156-110)100(81(141)66(48-125)162-114)172-104-71(115-55(5)129)83(143)77(137)61(43-120)157-104/h39,41,53-54,59-69,71-114,120-128,133,135-153H,9-38,40,42-52H2,1-8H3,(H,115,129)(H,116,130)(H,117,131)(H,118,132)(H,119,134)/b41-39+/t53-,54-,59+,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,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+,113+,114+/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(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC