LIPID MAPS

Structure Database (LMSD)

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Systematic Name

GalNAcα1-3GalNAcβ1-3Galα1-3(NeuAcα2-3(GalNAcβ1-4)Galβ1-4GlcNAcβ1-6)Galβ1-4Glcβ-Cer(d18:1/26:0)

Synonyms

LM ID

LMSP0601GO06

Formula

C₁₁₁H₁₉₆N₆O₅₁

Exact Mass

Calculate m/z

2429.292809

Sum Composition

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

Status

Computationally Generated

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

GZUPYZSQWJTCTB-WOGXYOQTSA-N

InChi (Click to copy)

InChI=1S/C111H196N6O51/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(134)117-62(63(131)44-42-40-38-36-34-32-21-19-17-15-13-11-9-2)55-151-106-90(145)89(144)95(71(53-124)158-106)162-108-92(147)100(166-107-91(146)99(84(139)69(51-122)156-107)165-105-79(116-61(7)130)97(83(138)68(50-121)155-105)164-104-77(114-59(5)128)87(142)82(137)67(49-120)154-104)85(140)73(160-108)56-152-102-78(115-60(6)129)88(143)94(70(52-123)157-102)161-109-93(148)101(96(72(54-125)159-109)163-103-76(113-58(4)127)86(141)81(136)66(48-119)153-103)168-111(110(149)150)46-64(132)75(112-57(3)126)98(167-111)80(135)65(133)47-118/h42,44,62-73,75-109,118-125,131-133,135-148H,8-41,43,45-56H2,1-7H3,(H,112,126)(H,113,127)(H,114,128)(H,115,129)(H,116,130)(H,117,134)(H,149,150)/b44-42+/t62-,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-,111-/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]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(=O)C)[C@H](O[C@]5(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C5)C(O)=O)[C@H]4O)[C@H](O)[C@H]3NC(=O)C)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(=O)C)[C@H]4NC(=O)C)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC