LIPID MAPS

Structure Database (LMSD)

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Systematic Name

NeuAcα2-3Galβ1-4GlcNAcβ1-3(GlcNAcα1-3(Fucα1-2)Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/22:0)

Synonyms

LM ID

LMSP0601GA04

Formula

C₁₁₉H₂₀₈N₆O₆₀

Exact Mass

Calculate m/z

2681.340944

Sum Composition

Hex(4)-HexNAc(3)-Fuc-NeuAc-Cer 40:1;O2

Status

Computationally Generated

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

JYGNKTGULGUKJC-QKQIPRIISA-N

InChi (Click to copy)

InChI=1S/C119H208N6O60/c1-9-11-13-15-17-19-21-23-24-25-26-27-28-30-32-34-36-38-40-42-74(143)125-61(62(140)41-39-37-35-33-31-29-22-20-18-16-14-12-10-2)53-164-112-94(158)92(156)101(72(52-134)174-112)178-114-95(159)103(83(147)66(46-128)168-114)180-110-78(123-59(7)138)89(153)98(70(50-132)172-110)176-115-96(160)104(181-111-79(124-60(8)139)90(154)99(71(51-133)173-111)177-116-97(161)105(84(148)67(47-129)169-116)185-119(118(162)163)43-63(141)75(120-56(4)135)102(184-119)81(145)64(142)44-126)86(150)73(175-115)54-165-108-77(122-58(6)137)88(152)100(69(49-131)171-108)179-117-107(183-113-93(157)91(155)80(144)55(3)166-113)106(85(149)68(48-130)170-117)182-109-76(121-57(5)136)87(151)82(146)65(45-127)167-109/h39,41,55,61-73,75-117,126-134,140-142,144-161H,9-38,40,42-54H2,1-8H3,(H,120,135)(H,121,136)(H,122,137)(H,123,138)(H,124,139)(H,125,143)(H,162,163)/b41-39+/t55-,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+,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]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](O)[C@H]7NC(=O)C)[C@H]6O[C@H]6O[C@H](C)[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@H](O)[C@H](O[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]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(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC