LIPID MAPS

Systematic Name

GalNAcα1-3(Fucα1-2)Galβ1-3GalNAcα1-3(Fucα1-2)Galβ1-4GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/16:0)

LM ID

LMSP0505AY01

Status

Active (generated by computational methods)

Exact Mass

Calculate m/z

2452.209535

Formula

C₁₀₈H₁₈₉N₅O₅₆

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)

JITGEDFWMYQIBH-PPQPTKDFSA-N

InChi (Click to copy)

InChI=1S/C108H189N5O56/c1-9-11-13-15-17-19-21-23-25-27-29-31-33-35-54(127)53(113-64(128)36-34-32-30-28-26-24-22-20-18-16-14-12-10-2)46-148-102-85(145)82(142)90(63(45-122)159-102)161-106-87(147)93(74(134)58(40-117)154-106)165-99-66(110-50(6)124)78(138)88(61(43-120)157-99)160-105-86(146)92(73(133)57(39-116)153-105)164-100-67(111-51(7)125)79(139)89(62(44-121)158-100)162-107-96(168-103-83(143)80(140)69(129)47(3)149-103)95(76(136)59(41-118)155-107)167-101-68(112-52(8)126)91(72(132)56(38-115)152-101)163-108-97(169-104-84(144)81(141)70(130)48(4)150-104)94(75(135)60(42-119)156-108)166-98-65(109-49(5)123)77(137)71(131)55(37-114)151-98/h33,35,47-48,53-63,65-108,114-122,127,129-147H,9-32,34,36-46H2,1-8H3,(H,109,123)(H,110,124)(H,111,125)(H,112,126)(H,113,128)/b35-33+/t47?,48?,53-,54+,55?,56?,57?,58?,59?,60?,61?,62?,63?,65?,66?,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-,107-,108-/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)CCCCCCCCCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)C(O)[C@H]4O)C3O)C(NC(C)=O)[C@H]2O)C1O