LIPID MAPS

Structure Database (LMSD)

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Systematic Name

Galβ1-4GlcNAcβ1-3Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/16:0)

Synonyms

LM ID

LMSP0505CD01

Formula

C₁₀₈H₁₈₉N₅O₅₇

Exact Mass

Calculate m/z

2468.20445

Sum Composition

Hex(6)-HexNAc(4)-Fuc-Cer 34:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

QSVJOTQJVFDFSU-QXODGWHGSA-N

InChi (Click to copy)

InChI=1S/C108H189N5O57/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-34-53(128)52(113-64(129)35-33-31-29-27-25-23-21-19-17-15-13-11-9-2)46-149-102-83(144)80(141)91(62(44-122)160-102)164-107-85(146)95(72(133)56(38-116)154-107)168-100-67(111-50(6)126)76(137)89(60(42-120)158-100)162-105-84(145)94(71(132)55(37-115)152-105)167-99-66(110-49(5)125)77(138)90(61(43-121)157-99)163-106-86(147)97(74(135)57(39-117)153-106)170-101-68(112-51(7)127)93(166-103-81(142)78(139)69(130)47(3)150-103)92(63(45-123)159-101)165-108-87(148)96(73(134)58(40-118)155-108)169-98-65(109-48(4)124)75(136)88(59(41-119)156-98)161-104-82(143)79(140)70(131)54(36-114)151-104/h32,34,47,52-63,65-108,114-123,128,130-148H,8-31,33,35-46H2,1-7H3,(H,109,124)(H,110,125)(H,111,126)(H,112,127)(H,113,129)/b34-32+/t47-,52+,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,65-,66-,67-,68-,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+/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(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC