LIPID MAPS

Structure Database (LMSD)

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Systematic Name

NeuAcα2-3Galβ1-4GlcNAcβ1-3(Galx1-3(Fucα1-2)Galβ1-4GlcNAcβ1-6}Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/26:0)

Synonyms

LM ID

LMSP0601FC06

Formula

C₁₁₅H₂₀₃N₅O₅₅

Exact Mass

Calculate m/z

2534.32417

Sum Composition

Hex(4)-HexNAc(3)-Fuc-NeuAc-Cer 44:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

BHEBTJVRDIPIGY-WZLUDGDFSA-N

InChi (Click to copy)

InChI=1S/C115H203N5O55/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-45-74(136)120-62(63(133)44-42-40-38-36-34-32-21-19-17-15-13-11-9-2)55-156-108-93(151)90(148)99(72(54-128)165-108)169-111-94(152)101(82(140)66(48-122)159-111)171-106-77(118-60(6)131)86(144)96(70(52-126)163-106)167-110-92(150)89(147)81(139)73(166-110)56-157-105-76(117-59(5)130)85(143)98(69(51-125)162-105)170-113-104(173-109-91(149)88(146)79(137)57(3)158-109)103(84(142)68(50-124)161-113)172-107-78(119-61(7)132)87(145)97(71(53-127)164-107)168-112-95(153)102(83(141)67(49-123)160-112)175-115(114(154)155)46-64(134)75(116-58(4)129)100(174-115)80(138)65(135)47-121/h42,44,57,62-73,75-113,121-128,133-135,137-153H,8-41,43,45-56H2,1-7H3,(H,116,129)(H,117,130)(H,118,131)(H,119,132)(H,120,136)(H,154,155)/b44-42+/t57-,62-,63+,64-,65+,66+,67+,68+,69+,70+,71+,72+,73+,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-,115-/m0/s1

SMILES (Click to copy)

[C@](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O[C@]9(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C9)C(O)=O)[C@H]8O)[C@H](O)[C@H]7NC(C)=O)[C@H]6O[C@H]6O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H](O)[C@H]5NC(=O)C)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC