LIPID MAPS

Structure Database (LMSD)

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Systematic Name

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

Synonyms

LM ID

LMSP0601FY06

Formula

C₁₁₅H₂₀₃N₅O₅₅

Exact Mass

Calculate m/z

2534.32417

Sum Composition

Hex(5)-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)

BHVSGYMDZQCYMS-NKZQWFIBSA-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)55-156-108-92(150)90(148)99(72(54-128)165-108)169-110-93(151)101(82(140)67(49-123)159-110)171-106-77(118-60(6)131)86(144)96(70(52-126)163-106)167-111-94(152)102(84(142)73(166-111)56-157-105-76(117-59(5)130)85(143)98(69(51-125)162-105)170-113-104(89(147)81(139)66(48-122)161-113)173-109-91(149)88(146)79(137)57(3)158-109)172-107-78(119-61(7)132)87(145)97(71(53-127)164-107)168-112-95(153)103(83(141)68(50-124)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+/m1/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]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]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@]7(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C7)C(O)=O)[C@H]6O)[C@H](O)[C@H]5NC(=O)C)[C@H]4O)[C@H](O)[C@H]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC