LIPID MAPS

Structure Database (LMSD)

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Systematic Name

Galα1-3Galβ1-4GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/24:1(15Z))

Synonyms

LM ID

LMSP0505BV07

Formula

C₁₀₂H₁₈₀N₄O₄₈

Exact Mass

Calculate m/z

2229.176716

Sum Composition

Hex(6)-HexNAc(3)-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)

LVJJTISWXKQAMK-GLJRHXCZSA-N

InChi (Click to copy)

InChI=1S/C102H180N4O48/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-66(120)106-55(56(119)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)51-137-97-81(132)79(130)89(65(50-115)146-97)150-102-84(135)92(73(124)60(45-110)142-102)153-96-68(104-53(4)117)76(127)87(63(48-113)144-96)148-100-82(133)90(71(122)58(43-108)140-100)151-94-67(103-52(3)116)75(126)86(62(47-112)143-94)147-99-83(134)91(72(123)59(44-109)139-99)152-95-69(105-54(5)118)77(128)88(64(49-114)145-95)149-101-85(136)93(74(125)61(46-111)141-101)154-98-80(131)78(129)70(121)57(42-107)138-98/h20-21,38,40,55-65,67-102,107-115,119,121-136H,6-19,22-37,39,41-51H2,1-5H3,(H,103,116)(H,104,117)(H,105,118)(H,106,120)/b21-20-,40-38+/t55-,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-/m0/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]9O[C@H](CO)[C@H](O)[C@H](O)[C@H]9O)[C@H]8O)[C@H](O)[C@H]7NC(=O)C)[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(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC