LIPID MAPS

Structure Database (LMSD)

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Systematic Name

NeuAcα2-3Galβ1-4GlcNAcα1-3(Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/26:0)

Synonyms

LM ID

LMSP0601GC06

Formula

C₁₀₉H₁₉₃N₅O₅₁

Exact Mass

Calculate m/z

2388.26626

Sum Composition

Hex(5)-HexNAc(3)-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)

MMMBWPFUSCSPQO-IDZIGJIKSA-N

InChi (Click to copy)

InChI=1S/C109H193N5O51/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-72(130)114-60(61(127)43-41-39-37-35-33-31-20-18-16-14-12-10-8-2)54-148-103-88(142)86(140)95(70(53-122)156-103)161-105-89(143)97(79(133)65(48-117)151-105)162-101-75(112-58(5)125)83(137)93(68(51-120)154-101)159-106-90(144)98(81(135)71(157-106)55-149-100-74(111-57(4)124)82(136)92(67(50-119)153-100)158-104-87(141)85(139)78(132)64(47-116)150-104)163-102-76(113-59(6)126)84(138)94(69(52-121)155-102)160-107-91(145)99(80(134)66(49-118)152-107)165-109(108(146)147)45-62(128)73(110-56(3)123)96(164-109)77(131)63(129)46-115/h41,43,60-71,73-107,115-122,127-129,131-145H,7-40,42,44-55H2,1-6H3,(H,110,123)(H,111,124)(H,112,125)(H,113,126)(H,114,130)(H,146,147)/b43-41+/t60-,61+,62-,63+,64+,65+,66+,67+,68+,69+,70+,71+,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-,109-/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]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