LIPID MAPS

Systematic Name

GalNAcα1-3(Fucα1-2)Galβ1-3GalNAcα1-3(Fucα1-2)Galβ1-4GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/20:0)

LM ID

LMSP0505AY03

Status

Active (generated by computational methods)

Exact Mass

Calculate m/z

2508.272135

Formula

C₁₁₂H₁₉₇N₅O₅₆

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)

JJXDVRVSRVRJNV-BNDIYOHKSA-N

InChi (Click to copy)

InChI=1S/C112H197N5O56/c1-9-11-13-15-17-19-21-23-24-25-26-28-30-32-34-36-38-40-68(132)117-57(58(131)39-37-35-33-31-29-27-22-20-18-16-14-12-10-2)50-152-106-89(149)86(146)94(67(49-126)163-106)165-110-91(151)97(78(138)62(44-121)158-110)169-103-70(114-54(6)128)82(142)92(65(47-124)161-103)164-109-90(150)96(77(137)61(43-120)157-109)168-104-71(115-55(7)129)83(143)93(66(48-125)162-104)166-111-100(172-107-87(147)84(144)73(133)51(3)153-107)99(80(140)63(45-122)159-111)171-105-72(116-56(8)130)95(76(136)60(42-119)156-105)167-112-101(173-108-88(148)85(145)74(134)52(4)154-108)98(79(139)64(46-123)160-112)170-102-69(113-53(5)127)81(141)75(135)59(41-118)155-102/h37,39,51-52,57-67,69-112,118-126,131,133-151H,9-36,38,40-50H2,1-8H3,(H,113,127)(H,114,128)(H,115,129)(H,116,130)(H,117,132)/b39-37+/t51?,52?,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+,109-,110-,111-,112-/m0/s1

SMILES (Click to copy)

CC(=O)NC1[C@@H](OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@H](O)[C@H](O)C5NC(C)=O)C4O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)C3NC(C)=O)C2O[C@H]2OC(C)[C@@H](O)C(O)[C@@H]2O)[C@@H]1O)O[C@H]1[C@@H](O)C(CO)O[C@@H](O[C@@H]2C(CO)O[C@@H](O[C@H]3[C@@H](O)C(CO)O[C@@H](O[C@@H]4C(CO)O[C@@H](OC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)C(O)[C@H]4O)C3O)C(NC(C)=O)[C@H]2O)C1O