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(d18:1/20:0)

Synonyms

LM ID

LMSP0601FL03

Formula

C₁₂₃H₂₁₄N₆O₆₅

Exact Mass

Calculate m/z

2815.362469

Sum Composition

Hex(6)-HexNAc(4)-Fuc-NeuAc-Cer 38:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

PVJLWHLJMPCWAP-VWIWAZGXSA-N

InChi (Click to copy)

InChI=1S/C123H214N6O65/c1-9-11-13-15-17-19-21-23-24-25-26-28-30-32-34-36-38-40-74(149)129-60(61(146)39-37-35-33-31-29-27-22-20-18-16-14-12-10-2)53-171-115-93(163)91(161)102(72(51-139)182-115)186-119-95(165)107(83(153)65(44-132)175-119)190-112-77(126-57(6)143)87(157)99(69(48-136)179-112)183-117-94(164)106(82(152)64(43-131)173-117)189-111-76(125-56(5)142)88(158)100(70(49-137)178-111)184-118-96(166)109(85(155)66(45-133)174-118)192-114-79(128-59(8)145)105(188-116-92(162)90(160)80(150)54(3)172-116)103(73(52-140)181-114)187-120-97(167)108(84(154)67(46-134)176-120)191-113-78(127-58(7)144)89(159)101(71(50-138)180-113)185-121-98(168)110(86(156)68(47-135)177-121)194-123(122(169)170)41-62(147)75(124-55(4)141)104(193-123)81(151)63(148)42-130/h37,39,54,60-73,75-121,130-140,146-148,150-168H,9-36,38,40-53H2,1-8H3,(H,124,141)(H,125,142)(H,126,143)(H,127,144)(H,128,145)(H,129,149)(H,169,170)/b39-37+/t54-,60+,61-,62+,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,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+,120+,121+,123+/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(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC