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(d18:1/18:0)

Synonyms

LM ID

LMSP0601FL02

Formula

C₁₂₁H₂₁₀N₆O₆₅

Exact Mass

Calculate m/z

2787.331169

Sum Composition

Hex(6)-HexNAc(4)-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)

PWYJOSPRQUWEAE-CNPYGCNGSA-N

InChi (Click to copy)

InChI=1S/C121H210N6O65/c1-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-72(147)127-58(59(144)37-35-33-31-29-27-25-22-20-18-16-14-12-10-2)51-169-113-91(161)89(159)100(70(49-137)180-113)184-117-93(163)105(81(151)63(42-130)173-117)188-110-75(124-55(6)141)85(155)97(67(46-134)177-110)181-115-92(162)104(80(150)62(41-129)171-115)187-109-74(123-54(5)140)86(156)98(68(47-135)176-109)182-116-94(164)107(83(153)64(43-131)172-116)190-112-77(126-57(8)143)103(186-114-90(160)88(158)78(148)52(3)170-114)101(71(50-138)179-112)185-118-95(165)106(82(152)65(44-132)174-118)189-111-76(125-56(7)142)87(157)99(69(48-136)178-111)183-119-96(166)108(84(154)66(45-133)175-119)192-121(120(167)168)39-60(145)73(122-53(4)139)102(191-121)79(149)61(146)40-128/h35,37,52,58-71,73-119,128-138,144-146,148-166H,9-34,36,38-51H2,1-8H3,(H,122,139)(H,123,140)(H,124,141)(H,125,142)(H,126,143)(H,127,147)(H,167,168)/b37-35+/t52-,58+,59-,60+,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+,108+,109+,110+,111+,112+,113-,114-,115+,116+,117+,118+,119+,121+/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(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC