LIPID MAPS

Structure Database (LMSD)

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Systematic Name

GalNAcα1-3GalNAcβ1-3Galα1-3(NeuAcα2-3(GalNAcβ1-4)Galβ1-4GlcNAcβ1-6)Galβ1-4Glcβ-Cer(d18:1/16:0)

Synonyms

LM ID

LMSP0601GO01

Formula

C₁₀₁H₁₇₆N₆O₅₁

Exact Mass

Calculate m/z

2289.136309

Sum Composition

Hex(4)-HexNAc(4)-NeuAc-Cer 34:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

BNUTXBSHJVXBEJ-NJYHLCBTSA-N

InChi (Click to copy)

InChI=1S/C101H176N6O51/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-34-53(121)52(107-64(124)35-33-31-29-27-25-23-21-19-17-15-13-11-9-2)45-141-96-80(135)79(134)85(61(43-114)148-96)152-98-82(137)90(156-97-81(136)89(74(129)59(41-112)146-97)155-95-69(106-51(7)120)87(73(128)58(40-111)145-95)154-94-67(104-49(5)118)77(132)72(127)57(39-110)144-94)75(130)63(150-98)46-142-92-68(105-50(6)119)78(133)84(60(42-113)147-92)151-99-83(138)91(86(62(44-115)149-99)153-93-66(103-48(4)117)76(131)71(126)56(38-109)143-93)158-101(100(139)140)36-54(122)65(102-47(3)116)88(157-101)70(125)55(123)37-108/h32,34,52-63,65-99,108-115,121-123,125-138H,8-31,33,35-46H2,1-7H3,(H,102,116)(H,103,117)(H,104,118)(H,105,119)(H,106,120)(H,107,124)(H,139,140)/b34-32+/t52-,53+,54-,55+,56+,57+,58+,59+,60+,61+,62+,63+,65+,66+,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-,101-/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]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(=O)C)[C@H](O[C@]5(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C5)C(O)=O)[C@H]4O)[C@H](O)[C@H]3NC(=O)C)[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](O)[C@H](O[C@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(=O)C)[C@H]4NC(=O)C)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC