LIPID MAPS

Systematic Name

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

LM ID

LMSP0505BY01

Status

Active (generated by computational methods)

Exact Mass

Calculate m/z

2646.252190

Formula

C₁₁₄H₁₉₉N₅O₆₃

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)

XXSTZRRITACQGG-BSXMAEETSA-N

InChi (Click to copy)

InChI=1S/C114H199N5O63/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-53(135)52(119-66(136)34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)46-159-107-87(153)84(150)97(64(45-130)171-107)177-113-89(155)99(74(140)57(38-123)166-113)179-104-68(116-49(4)132)79(145)94(61(42-127)168-104)174-110-88(154)98(73(139)56(37-122)163-110)178-105-69(117-50(5)133)81(147)96(63(44-129)169-105)176-114-92(158)102(180-106-70(118-51(6)134)80(146)95(62(43-128)170-106)175-112-91(157)101(76(142)59(40-125)165-112)182-109-86(152)83(149)72(138)55(36-121)162-109)77(143)65(172-114)47-160-103-67(115-48(3)131)78(144)93(60(41-126)167-103)173-111-90(156)100(75(141)58(39-124)164-111)181-108-85(151)82(148)71(137)54(35-120)161-108/h31,33,52-65,67-114,120-130,135,137-158H,7-30,32,34-47H2,1-6H3,(H,115,131)(H,116,132)(H,117,133)(H,118,134)(H,119,136)/b33-31+/t52-,53+,54?,55?,56?,57?,58?,59?,60?,61?,62?,63?,64?,65?,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-,109?,110-,111-,112-,113-,114-/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]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)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](O[C@H]5C(O)[C@H](OC(CO)[C@H]5O)O[C@H]5C(CO)O[C@H](OC[C@@H](NC(=O)CCCCCCCCCCCCCCC)[C@@H](O)/C=C/CCCCCCCCCCCCC)C(O)[C@@H]5O)C(NC(C)=O)[C@@H]4O)C(NC(C)=O)[C@@H]3O)C2O)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)C3O)C2O)[C@H]1O