LIPID MAPS

Structure Database (LMSD)

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Systematic Name

GalNAcα1-3(Fucα1-2)Galβ1-4GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/22:0)

Synonyms

LM ID

LMSP0505CT04

Formula

C₁₀₈H₁₉₁N₅O₅₂

Exact Mass

Calculate m/z

2390.245525

Sum Composition

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

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

No other lipid differing only in stereochemistry/bond geometry found

Classification

String Representations

InChiKey (Click to copy)

PTDDJIHNHDOGMT-OJBHUBRESA-N

InChi (Click to copy)

InChI=1S/C108H191N5O52/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-41-68(128)113-57(58(127)40-38-36-34-32-30-28-21-19-17-15-13-11-9-2)51-146-103-86(142)84(140)93(67(50-122)156-103)159-107-89(145)96(77(133)62(45-117)151-107)163-101-71(111-55(6)125)81(137)91(65(48-120)154-101)157-105-87(143)94(75(131)60(43-115)149-105)161-100-70(110-54(5)124)80(136)90(64(47-119)153-100)158-106-88(144)95(76(132)61(44-116)150-106)162-102-72(112-56(7)126)82(138)92(66(49-121)155-102)160-108-98(165-104-85(141)83(139)73(129)52(3)147-104)97(78(134)63(46-118)152-108)164-99-69(109-53(4)123)79(135)74(130)59(42-114)148-99/h38,40,52,57-67,69-108,114-122,127,129-145H,8-37,39,41-51H2,1-7H3,(H,109,123)(H,110,124)(H,111,125)(H,112,126)(H,113,128)/b40-38+/t52-,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+/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](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](O)[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(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC