LIPID MAPS

Systematic Name

Galα1-3Galβ1-4GlcNAcβ1-3(Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/20:0)

LM ID

LMSP0505BX03

Status

Active (generated by computational methods)

Exact Mass

Calculate m/z

2540.261965

Formula

C₁₁₂H₁₉₇N₅O₅₈

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)

IAFRWOJCQPEAGI-QVFRZLPHSA-N

InChi (Click to copy)

InChI=1S/C112H197N5O58/c1-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-68(133)117-55(56(132)37-35-33-31-29-27-25-20-18-16-14-12-10-8-2)49-154-106-88(149)85(146)97(66(48-127)165-106)171-111-90(151)99(76(137)60(42-121)160-111)173-103-70(114-52(4)129)80(141)94(63(45-124)162-103)168-109-89(150)98(75(136)59(41-120)158-109)172-104-71(115-53(5)130)82(143)96(65(47-126)163-104)170-112-92(153)101(78(139)67(166-112)50-155-102-69(113-51(3)128)79(140)93(62(44-123)161-102)167-107-86(147)83(144)73(134)57(39-118)156-107)174-105-72(116-54(6)131)81(142)95(64(46-125)164-105)169-110-91(152)100(77(138)61(43-122)159-110)175-108-87(148)84(145)74(135)58(40-119)157-108/h35,37,55-67,69-112,118-127,132,134-153H,7-34,36,38-50H2,1-6H3,(H,113,128)(H,114,129)(H,115,130)(H,116,131)(H,117,133)/b37-35+/t55-,56+,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]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)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)O[C@@H]1C(O)[C@H](O[C@@H]2C(CO)O[C@@H](O[C@@H]3C(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)OC(CO)[C@@H]3O)C(NC(C)=O)[C@H]2O)OC(CO)[C@@H]1O