LIPID MAPS

Systematic Name

Fucα1-2(GalNAcα1-3)Galβ1-4GlcNAcβ1-6(Galβ1-4GlcNAcβ1-3)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/22:0)

LM ID

LMSP0505EI04

Status

Active (generated by computational methods)

Exact Mass

Calculate m/z

2390.245525

Formula

C₁₀₈H₁₉₁N₅O₅₂

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)

FGHOPOCPJSELCS-OBOCTGSESA-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(127)113-57(58(126)40-38-36-34-32-30-28-21-19-17-15-13-11-9-2)50-146-103-88(143)85(140)94(66(49-121)156-103)160-106-89(144)95(76(131)61(44-116)151-106)162-101-72(112-56(7)125)82(137)92(65(48-120)155-101)159-107-90(145)96(163-102-71(111-55(6)124)81(136)91(64(47-119)154-102)158-105-87(142)84(139)75(130)60(43-115)150-105)78(133)67(157-107)51-147-99-70(110-54(5)123)80(135)93(63(46-118)153-99)161-108-98(165-104-86(141)83(138)73(128)52(3)148-104)97(77(132)62(45-117)152-108)164-100-69(109-53(4)122)79(134)74(129)59(42-114)149-100/h38,40,52,57-67,69-108,114-121,126,128-145H,8-37,39,41-51H2,1-7H3,(H,109,122)(H,110,123)(H,111,124)(H,112,125)(H,113,127)/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-/m0/s1

SMILES (Click to copy)

CC1O[C@@H](OC2[C@H](O[C@H]3OC(CO)[C@@H](O)[C@@H](O)C3NC(C)=O)[C@H](O)C(CO)O[C@@H]2O[C@H]2C(CO)O[C@H](OCC3O[C@H](O[C@H]4C(CO)O[C@H](O[C@H]5C(O)[C@@H](O[C@H]6C(CO)O[C@H](OC[C@@H](NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@@H](O)/C=C/CCCCCCCCCCCCC)C(O)[C@@H]6O)OC(CO)[C@H]5O)C(NC(C)=O)[C@@H]4O)C(O)[C@H](O[C@H]4OC(CO)[C@H](O[C@H]5OC(CO)[C@@H](O)[C@@H](O)C5O)[C@@H](O)C4NC(C)=O)[C@@H]3O)C(NC(C)=O)[C@@H]2O)[C@H](O)C(O)[C@H]1O