LIPID MAPS

Structure Database (LMSD)

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Systematic Name

Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/24:0)

Synonyms

LM ID

LMSP0505CH05

Formula

C₁₀₈H₁₉₂N₄O₅₁

Exact Mass

Calculate m/z

2361.255361

Sum Composition

Hex(5)-HexNAc(3)-Fuc(2)-Cer 42:1;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)

YPNVLMJXPAVTEC-SOJUHJHXSA-N

InChi (Click to copy)

InChI=1S/C108H192N4O51/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-68(125)112-58(59(124)42-40-38-36-34-32-30-21-19-17-15-13-11-9-2)52-144-102-86(140)82(136)91(65(49-118)154-102)156-107-88(142)98(77(131)62(46-115)149-107)163-101-71(111-57(7)123)95(160-104-84(138)80(134)73(127)54(4)146-104)93(67(51-120)153-101)158-108-89(143)96(75(129)63(47-116)150-108)161-99-69(109-55(5)121)78(132)90(64(48-117)151-99)155-106-87(141)97(76(130)61(45-114)148-106)162-100-70(110-56(6)122)94(159-103-83(137)79(133)72(126)53(3)145-103)92(66(50-119)152-100)157-105-85(139)81(135)74(128)60(44-113)147-105/h40,42,53-54,58-67,69-108,113-120,124,126-143H,8-39,41,43-52H2,1-7H3,(H,109,121)(H,110,122)(H,111,123)(H,112,125)/b42-40+/t53-,54-,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]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]4O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC