LIPID MAPS

Structure Database (LMSD)

View 3D

Download as... MDLMOL SDF CSV TSV PNG

Systematic Name

GalNAcα1-3(Fucα1-2)Galβ1-3GlcNAcβ1-3(GalNAcα1-3(Fucα1-2)Galβ1-4GlcNAcβ1-6)Galβ1-3GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/18:0)

Synonyms

LM ID

LMSP0504BQ02

Formula

C₁₁₈H₂₀₆N₆O₆₁

Exact Mass

Calculate m/z

2683.320209

Sum Composition

Hex(5)-HexNAc(5)-Fuc(2)-Cer 36:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

XHVFFZFEFQXKLC-VUWUTMDKSA-N

InChi (Click to copy)

InChI=1S/C118H206N6O61/c1-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-70(140)124-58(59(139)38-36-34-32-30-28-26-23-21-19-17-15-13-11-2)49-162-112-94(159)91(156)98(68(48-133)174-112)176-115-95(160)101(82(147)64(44-129)170-115)180-110-74(122-56(8)137)99(80(145)62(42-127)168-110)178-116-96(161)102(181-111-75(123-57(9)138)100(81(146)63(43-128)169-111)179-118-106(185-114-93(158)90(155)77(142)52(4)165-114)104(84(149)66(46-131)172-118)183-109-72(120-54(6)135)87(152)79(144)61(41-126)167-109)85(150)69(175-116)50-163-107-73(121-55(7)136)88(153)97(67(47-132)173-107)177-117-105(184-113-92(157)89(154)76(141)51(3)164-113)103(83(148)65(45-130)171-117)182-108-71(119-53(5)134)86(151)78(143)60(40-125)166-108/h36,38,51-52,58-69,71-118,125-133,139,141-161H,10-35,37,39-50H2,1-9H3,(H,119,134)(H,120,135)(H,121,136)(H,122,137)(H,123,138)(H,124,140)/b38-36+/t51-,52-,58+,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-,115+,116+,117+,118+/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](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](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]5NC(=O)C)[C@H]4O)[C@H]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC