LIPID MAPS

Structure Database (LMSD)

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Systematic Name

NeuAcα2-3Galβ1-4GlcNAcβ1-3Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/16:0)

Synonyms

LM ID

LMSP0601FL01

Formula

C₁₁₉H₂₀₆N₆O₆₅

Exact Mass

Calculate m/z

2759.299869

Sum Composition

Hex(6)-HexNAc(4)-Fuc-NeuAc-Cer 34:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

JOZCWGVXQADOMC-PLVFMAJFSA-N

InChi (Click to copy)

InChI=1S/C119H206N6O65/c1-9-11-13-15-17-19-21-23-25-27-29-31-33-35-57(142)56(125-70(145)36-34-32-30-28-26-24-22-20-18-16-14-12-10-2)49-167-111-89(159)87(157)98(68(47-135)178-111)182-115-91(161)103(79(149)61(40-128)171-115)186-108-73(122-53(6)139)83(153)95(65(44-132)175-108)179-113-90(160)102(78(148)60(39-127)169-113)185-107-72(121-52(5)138)84(154)96(66(45-133)174-107)180-114-92(162)105(81(151)62(41-129)170-114)188-110-75(124-55(8)141)101(184-112-88(158)86(156)76(146)50(3)168-112)99(69(48-136)177-110)183-116-93(163)104(80(150)63(42-130)172-116)187-109-74(123-54(7)140)85(155)97(67(46-134)176-109)181-117-94(164)106(82(152)64(43-131)173-117)190-119(118(165)166)37-58(143)71(120-51(4)137)100(189-119)77(147)59(144)38-126/h33,35,50,56-69,71-117,126-136,142-144,146-164H,9-32,34,36-49H2,1-8H3,(H,120,137)(H,121,138)(H,122,139)(H,123,140)(H,124,141)(H,125,145)(H,165,166)/b35-33+/t50-,56+,57-,58+,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,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+,106+,107+,108+,109+,110+,111-,112-,113+,114+,115+,116+,117+,119+/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@@H]9O[C@H](CO)[C@@H](O[C@@H]%10O[C@H](CO)[C@H](O)[C@H](O[C@]%11(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C%11)C(O)=O)[C@H]%10O)[C@H](O)[C@H]9NC(=O)C)[C@H]8O)[C@H](O[C@H]8O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]8O)[C@H]7NC(=O)C)[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)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC