LIPID MAPS

Structure Database (LMSD)

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Systematic Name

NeuGcα2-3Galβ1-4GlcNAcβ1-3Galβ1-3GalNAcβ1-4(NeuGcα2-3)Galβ1-4Glcβ-Cer(d18:1/20:0)

Synonyms

LM ID

LMSP0601BQ03

Formula

C₁₀₀H₁₇₅N₅O₅₁

Exact Mass

Calculate m/z

2262.12541

Sum Composition

Hex(4)-HexNAc(2)-NeuGc(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)

WBEKNBKROGWGLI-NUQXEQMMSA-N

InChi (Click to copy)

InChI=1S/C100H175N5O51/c1-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-64(123)103-52(53(118)35-33-31-29-27-25-23-18-16-14-12-10-8-6-2)49-141-93-78(133)77(132)83(62(45-112)146-93)149-96-81(136)90(156-100(98(139)140)38-55(120)68(105-66(125)48-115)87(154-100)72(127)57(122)40-107)84(63(46-113)147-96)150-92-70(102-51(4)117)85(73(128)58(41-108)142-92)151-94-79(134)88(74(129)59(42-109)143-94)152-91-69(101-50(3)116)76(131)82(61(44-111)145-91)148-95-80(135)89(75(130)60(43-110)144-95)155-99(97(137)138)37-54(119)67(104-65(124)47-114)86(153-99)71(126)56(121)39-106/h33,35,52-63,67-96,106-115,118-122,126-136H,5-32,34,36-49H2,1-4H3,(H,101,116)(H,102,117)(H,103,123)(H,104,124)(H,105,125)(H,137,138)(H,139,140)/b35-33+/t52-,53+,54-,55-,56+,57+,58+,59+,60+,61+,62+,63+,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-,99-,100-/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]3O[C@H](CO)[C@H](O)[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@]7(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)CO)[C@@H](O)C7)C(O)=O)[C@H]6O)[C@H](O)[C@H]5NC(=O)C)[C@H]4O)[C@H]3NC(=O)C)[C@H](O[C@]3(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)CO)[C@@H](O)C3)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC