LIPID MAPS

Structure Database (LMSD)

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Systematic Name

Galβ1-3GalNAcα1-3(Fucα1-2)Galβ1-4GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/26:0)

Synonyms

LM ID

LMSP0505AW06

Formula

C₁₀₄H₁₈₆N₄O₄₇

Exact Mass

Calculate m/z

2243.228751

Sum Composition

Hex(5)-HexNAc(3)-Fuc-Cer 44:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

NENFGHQXDSAQEM-HLQSIFNOSA-N

InChi (Click to copy)

InChI=1S/C104H186N4O47/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-68(121)108-58(59(120)43-41-39-37-35-33-31-20-18-16-14-12-10-8-2)53-138-99-85(135)82(132)90(67(52-116)147-99)149-103-87(137)93(76(126)63(48-112)143-103)153-96-69(105-55(4)117)78(128)88(65(50-114)145-96)148-102-86(136)92(75(125)62(47-111)142-102)152-97-70(106-56(5)118)79(129)89(66(51-115)146-97)150-104-95(155-100-83(133)80(130)72(122)54(3)139-100)94(77(127)64(49-113)144-104)154-98-71(107-57(6)119)91(74(124)61(46-110)140-98)151-101-84(134)81(131)73(123)60(45-109)141-101/h41,43,54,58-67,69-104,109-116,120,122-137H,7-40,42,44-53H2,1-6H3,(H,105,117)(H,106,118)(H,107,119)(H,108,121)/b43-41+/t54-,58+,59-,60-,61-,62-,63-,64-,65-,66-,67-,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](O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O)[C@H]8O)[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]4O)[C@H](O)[C@H]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC