LIPID MAPS

Systematic Name

Galα1-3Galβ1-4GlcNAcβ1-3(Galα1-3Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3(GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/16:0)

LM ID

LMSP0505BZ01

Status

Active (generated by computational methods)

Exact Mass

Calculate m/z

2849.331564

Formula

C₁₂₂H₂₁₂N₆O₆₈

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)

NQPBJQMZOBASPK-JULOHKDCSA-N

InChi (Click to copy)

InChI=1S/C122H212N6O68/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-34-56(145)55(128-70(146)35-33-31-29-27-25-23-21-19-17-15-13-11-9-2)47-171-115-94(165)91(162)104(67(46-139)184-115)191-120-95(166)105(79(150)60(39-132)179-120)192-112-73(125-52(5)142)87(158)102(65(44-137)181-112)189-121-98(169)108(82(153)68(185-121)48-172-110-71(123-50(3)140)84(155)76(147)57(36-129)174-110)193-114-75(127-54(7)144)88(159)103(66(45-138)183-114)190-122-99(170)109(194-113-74(126-53(6)143)86(157)101(64(43-136)182-113)188-119-97(168)107(81(152)62(41-134)178-119)196-117-93(164)90(161)78(149)59(38-131)176-117)83(154)69(186-122)49-173-111-72(124-51(4)141)85(156)100(63(42-135)180-111)187-118-96(167)106(80(151)61(40-133)177-118)195-116-92(163)89(160)77(148)58(37-130)175-116/h32,34,55-69,71-122,129-139,145,147-170H,8-31,33,35-49H2,1-7H3,(H,123,140)(H,124,141)(H,125,142)(H,126,143)(H,127,144)(H,128,146)/b34-32+/t55-,56+,57?,58?,59?,60?,61?,62?,63?,64?,65?,66?,67?,68?,69?,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-,113-,114-,115+,116-,117?,118-,119-,120-,121-,122-/m0/s1

SMILES (Click to copy)

CC(=O)NC1[C@@H](O[C@@H]2[C@H](O)C(CO[C@H]3OC(CO)[C@H](O)[C@@H](O)C3NC(C)=O)O[C@H](O[C@H]3C(CO)O[C@H](O[C@H]4C(O)[C@H](OC(CO)[C@H]4O)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)C(NC(C)=O)[C@@H]3O)C2O)OC(CO)[C@H](O[C@H]2OC(CO[C@H]3OC(CO)[C@H](O[C@H]4OC(CO)[C@@H](O)[C@@H](O[C@H]5OC(CO)[C@@H](O)[C@@H](O)C5O)C4O)[C@@H](O)C3NC(C)=O)[C@@H](O)[C@@H](O[C@H]3OC(CO)[C@H](O[C@H]4OC(CO)[C@@H](O)[C@@H](O[C@@H]5OC(CO)[C@@H](O)[C@@H](O)C5O)C4O)[C@@H](O)C3NC(C)=O)C2O)[C@H]1O