LIPID MAPS

Systematic Name

GlcNAcβ1-3Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/20:0)

LM ID

LMSP0505CC03

Status

Active (generated by computational methods)

Exact Mass

Calculate m/z

2362.214225

Formula

C₁₀₆H₁₈₇N₅O₅₂

Download as...

MDLMOL SDF CSV TSV PNG

MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Classification

String Representations

InChiKey (Click to copy)

IYJDVFWGBWUHME-XVVTUCAWSA-N

InChi (Click to copy)

InChI=1S/C106H187N5O52/c1-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-66(126)111-55(56(125)38-36-34-32-30-28-26-21-19-17-15-13-11-9-2)49-144-101-83(139)81(137)90(64(47-119)154-101)157-105-85(141)94(74(130)59(42-114)149-105)162-99-69(109-53(6)123)78(134)88(62(45-117)152-99)155-103-84(140)93(73(129)58(41-113)147-103)161-98-68(108-52(5)122)79(135)89(63(46-118)151-98)156-104-86(142)96(76(132)60(43-115)148-104)163-100-70(110-54(7)124)92(159-102-82(138)80(136)71(127)50(3)145-102)91(65(48-120)153-100)158-106-87(143)95(75(131)61(44-116)150-106)160-97-67(107-51(4)121)77(133)72(128)57(40-112)146-97/h36,38,50,55-65,67-106,112-120,125,127-143H,8-35,37,39-49H2,1-7H3,(H,107,121)(H,108,122)(H,109,123)(H,110,124)(H,111,126)/b38-36+/t50?,55-,56+,57?,58?,59?,60?,61?,62?,63?,64?,65?,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-/m0/s1

SMILES (Click to copy)

CC1O[C@@H](O[C@@H]2[C@@H](O[C@H]3OC(CO)[C@@H](O)[C@@H](O[C@H]4OC(CO)[C@H](O)[C@@H](O)C4NC(C)=O)C3O)C(CO)O[C@H](O[C@@H]3[C@H](O)C(CO)O[C@H](O[C@H]4C(CO)O[C@H](O[C@@H]5[C@H](O)C(CO)O[C@H](O[C@H]6C(CO)O[C@H](O[C@@H]7[C@H](O)C(CO)O[C@H](O[C@H]8C(CO)O[C@H](OC[C@@H](NC(=O)CCCCCCCCCCCCCCCCCCC)[C@@H](O)/C=C/CCCCCCCCCCCCC)C(O)[C@@H]8O)C7O)C(NC(C)=O)[C@@H]6O)C5O)C(NC(C)=O)[C@@H]4O)C3O)C2NC(C)=O)[C@H](O)C(O)[C@H]1O