LIPID MAPS

Systematic Name

GlcNAcβ1-3Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/26:1(17Z))

LM ID

LMSP0505CC08

Status

Active (generated by computational methods)

Exact Mass

Calculate m/z

2444.292475

Formula

C₁₁₂H₁₉₇N₅O₅₂

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)

NWHPFDIHXRDPFF-MSGDBSAWSA-N

InChi (Click to copy)

InChI=1S/C112H197N5O52/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(132)117-61(62(131)44-42-40-38-36-34-32-21-19-17-15-13-11-9-2)55-150-107-89(145)87(143)96(70(53-125)160-107)163-111-91(147)100(80(136)65(48-120)155-111)168-105-75(115-59(6)129)84(140)94(68(51-123)158-105)161-109-90(146)99(79(135)64(47-119)153-109)167-104-74(114-58(5)128)85(141)95(69(52-124)157-104)162-110-92(148)102(82(138)66(49-121)154-110)169-106-76(116-60(7)130)98(165-108-88(144)86(142)77(133)56(3)151-108)97(71(54-126)159-106)164-112-93(149)101(81(137)67(50-122)156-112)166-103-73(113-57(4)127)83(139)78(134)63(46-118)152-103/h22-23,42,44,56,61-71,73-112,118-126,131,133-149H,8-21,24-41,43,45-55H2,1-7H3,(H,113,127)(H,114,128)(H,115,129)(H,116,130)(H,117,132)/b23-22-,44-42+/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](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)CCCCCCCCCCCCCCC/C=C\CCCCCCCC)[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