LIPID MAPS

Structure Database (LMSD)

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Systematic Name

Galβ1-4GlcNAcβ1-3Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/24:1(15Z))

Synonyms

LM ID

LMSP0505BI07

Formula

C₁₀₂H₁₈₀N₄O₄₇

Exact Mass

Calculate m/z

2213.181801

Sum Composition

Hex(5)-HexNAc(3)-Fuc-Cer 42:2;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

YJDFZHHRVALYLS-ANFYVRFXSA-N

InChi (Click to copy)

InChI=1S/C102H180N4O47/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-66(119)106-56(57(118)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)51-136-97-82(132)79(129)88(64(49-113)145-97)148-101-83(133)91(72(122)59(44-108)140-101)151-95-68(104-54(5)116)76(126)87(63(48-112)143-95)147-100-84(134)93(74(124)60(45-109)139-100)153-96-69(105-55(6)117)90(150-98-80(130)77(127)70(120)52(3)137-98)89(65(50-114)144-96)149-102-85(135)92(73(123)61(46-110)141-102)152-94-67(103-53(4)115)75(125)86(62(47-111)142-94)146-99-81(131)78(128)71(121)58(43-107)138-99/h21-22,39,41,52,56-65,67-102,107-114,118,120-135H,7-20,23-38,40,42-51H2,1-6H3,(H,103,115)(H,104,116)(H,105,117)(H,106,119)/b22-21-,41-39+/t52-,56+,57-,58-,59-,60-,61-,62-,63-,64-,65-,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+/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]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(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC