LIPID MAPS

Systematic Name

Fucα1-2(GalNAcα1-3)Galβ1-4GlcNAcβ1-6(Galβ1-4GlcNAcβ1-3)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/26:0)

LM ID

LMSP0505EI06

Status

Active (generated by computational methods)

Exact Mass

Calculate m/z

2446.308125

Formula

C₁₁₂H₁₉₉N₅O₅₂

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)

CKOSJTYXKOOOOB-CXISXPLFSA-N

InChi (Click to copy)

InChI=1S/C112H199N5O52/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-45-72(131)117-61(62(130)44-42-40-38-36-34-32-21-19-17-15-13-11-9-2)54-150-107-92(147)89(144)98(70(53-125)160-107)164-110-93(148)99(80(135)65(48-120)155-110)166-105-76(116-60(7)129)86(141)96(69(52-124)159-105)163-111-94(149)100(167-106-75(115-59(6)128)85(140)95(68(51-123)158-106)162-109-91(146)88(143)79(134)64(47-119)154-109)82(137)71(161-111)55-151-103-74(114-58(5)127)84(139)97(67(50-122)157-103)165-112-102(169-108-90(145)87(142)77(132)56(3)152-108)101(81(136)66(49-121)156-112)168-104-73(113-57(4)126)83(138)78(133)63(46-118)153-104/h42,44,56,61-71,73-112,118-125,130,132-149H,8-41,43,45-55H2,1-7H3,(H,113,126)(H,114,127)(H,115,128)(H,116,129)(H,117,131)/b44-42+/t56?,61-,62+,63?,64?,65?,66?,67?,68?,69?,70?,71?,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+,109-,110-,111-,112-/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)CCCCCCCCCCCCCCCCCCCCCCCCC)[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