LIPID MAPS

Structure Database (LMSD)

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Systematic Name

Fucα1-2Galβ1-3GlcNAcβ1-3(Galβ1-4GlcNAcβ1-6)Galβ1-3GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/26:1(17Z))

Synonyms

LM ID

LMSP0504BA08

Formula

C₁₀₄H₁₈₄N₄O₄₇

Exact Mass

Calculate m/z

2241.213101

Sum Composition

Hex(5)-HexNAc(3)-Fuc-Cer 44:2;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

PYCCQKBRXKRTIM-YXSKPFGMSA-N

InChi (Click to copy)

InChI=1S/C104H184N4O47/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(120)108-58(59(119)43-41-39-37-35-33-31-20-18-16-14-12-10-8-2)52-138-99-86(135)83(132)90(66(51-115)147-99)150-102-87(136)93(77(126)64(49-113)144-102)153-97-70(106-56(5)117)91(75(124)62(47-111)141-97)151-103-88(137)94(78(127)67(148-103)53-139-96-69(105-55(4)116)79(128)89(65(50-114)146-96)149-101-85(134)81(130)73(122)60(45-109)143-101)154-98-71(107-57(6)118)92(76(125)63(48-112)142-98)152-104-95(82(131)74(123)61(46-110)145-104)155-100-84(133)80(129)72(121)54(3)140-100/h21-22,41,43,54,58-67,69-104,109-115,119,121-137H,7-20,23-40,42,44-53H2,1-6H3,(H,105,116)(H,106,117)(H,107,118)(H,108,120)/b22-21-,43-41+/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](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]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](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[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]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC