LIPID MAPS

Systematic Name

NeuAcα2-6Galβ1-4GlcNAcβ1-3(Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/26:1(17Z))

Synonyms

LM ID

LMSP0601ER08

Formula

C₁₀₉H₁₉₁N₅O₅₁

Exact Mass

Calculate m/z

2386.25061

Sum Composition

Hex(5)-HexNAc(3)-NeuAc-Cer 44:2;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

VHIJMPHYBXCHCV-PGROXKNNSA-N

InChi (Click to copy)

InChI=1S/C109H191N5O51/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(129)114-60(61(126)43-41-39-37-35-33-31-20-18-16-14-12-10-8-2)53-148-103-90(143)87(140)96(69(52-121)156-103)162-106-91(144)98(80(133)65(48-117)152-106)163-101-76(113-59(6)125)84(137)95(68(51-120)155-101)161-107-92(145)99(81(134)70(157-107)54-149-100-74(111-57(4)123)82(135)93(66(49-118)153-100)159-104-88(141)85(138)78(131)64(47-116)151-104)164-102-75(112-58(5)124)83(136)94(67(50-119)154-102)160-105-89(142)86(139)79(132)71(158-105)55-150-109(108(146)147)45-62(127)73(110-56(3)122)97(165-109)77(130)63(128)46-115/h21-22,41,43,60-71,73-107,115-121,126-128,130-145H,7-20,23-40,42,44-55H2,1-6H3,(H,110,122)(H,111,123)(H,112,124)(H,113,125)(H,114,129)(H,146,147)/b22-21-,43-41+/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@]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](O)[C@H](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(CCCCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC