LIPID MAPS

Structure Database (LMSD)

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Common Name

dimeric Lex(d18:1/20:0)

Systematic Name

Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/20:0)

Synonyms

LM ID

LMSP0505BC03

Formula

C₁₀₄H₁₈₄N₄O₅₁

Exact Mass

Calculate m/z

2305.192761

Sum Composition

Hex(5)-HexNAc(3)-Fuc(2)-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)

GFUUOHPEIXVHEO-ZFBPTFFLSA-N

InChi (Click to copy)

InChI=1S/C104H184N4O51/c1-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-64(121)108-54(55(120)38-36-34-32-30-28-26-21-19-17-15-13-11-9-2)48-140-98-82(136)78(132)87(61(45-114)150-98)152-103-83(137)92(71(125)57(41-110)145-103)157-95-65(105-51(5)117)74(128)86(60(44-113)147-95)151-102-84(138)93(72(126)58(42-111)144-102)158-97-67(107-53(7)119)91(156-100-80(134)76(130)69(123)50(4)142-100)89(63(47-116)149-97)154-104-85(139)94(73(127)59(43-112)146-104)159-96-66(106-52(6)118)90(155-99-79(133)75(129)68(122)49(3)141-99)88(62(46-115)148-96)153-101-81(135)77(131)70(124)56(40-109)143-101/h36,38,49-50,54-63,65-104,109-116,120,122-139H,8-35,37,39-48H2,1-7H3,(H,105,117)(H,106,118)(H,107,119)(H,108,121)/b38-36+/t49-,50-,54+,55-,56-,57-,58-,59-,60-,61-,62-,63-,65-,66-,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+/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]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]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(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC