LIPID MAPS

Systematic Name

NeuAcα2-3Galβ1-4GlcNAcβ1-3Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/18:0)

Synonyms

LM ID

LMSP0601ES02

Formula

C₁₀₇H₁₈₇N₅O₅₅

Exact Mass

Calculate m/z

2422.19897

Sum Composition

Hex(5)-HexNAc(3)-Fuc-NeuAc-Cer 36:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

QDEFRRZJFYIDRK-MSTTYGQASA-N

InChi (Click to copy)

InChI=1S/C107H187N5O55/c1-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-66(129)112-54(55(126)36-34-32-30-28-26-24-21-19-17-15-13-11-9-2)48-148-100-82(141)80(139)89(64(46-120)157-100)160-103-83(142)93(73(132)58(40-114)151-103)163-97-68(109-51(5)123)77(136)87(62(44-118)154-97)158-102-84(143)95(75(134)59(41-115)150-102)165-99-70(111-53(7)125)92(162-101-81(140)79(138)71(130)49(3)149-101)90(65(47-121)156-99)161-104-85(144)94(74(133)60(42-116)152-104)164-98-69(110-52(6)124)78(137)88(63(45-119)155-98)159-105-86(145)96(76(135)61(43-117)153-105)167-107(106(146)147)38-56(127)67(108-50(4)122)91(166-107)72(131)57(128)39-113/h34,36,49,54-65,67-105,113-121,126-128,130-145H,8-33,35,37-48H2,1-7H3,(H,108,122)(H,109,123)(H,110,124)(H,111,125)(H,112,129)(H,146,147)/b36-34+/t49-,54+,55-,56+,57-,58-,59-,60-,61-,62-,63-,64-,65-,67-,68-,69-,70-,71-,72-,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+,107+/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](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@@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(=O)C)[C@H]6O)[C@H](O[C@H]6O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[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(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC