LIPID MAPS

Structure Database (LMSD)

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Systematic Name

GalNAcβ1-4(NeuAcα2-3)Galβ1-3GlcNAcβ1-3(Galβ1-3GalNAcβ1-4)Galβ1-4Glcβ-Cer(d18:1/24:0)

Synonyms

LM ID

LMSP0601DR05

Formula

C₁₀₁H₁₇₉N₅O₄₆

Exact Mass

Calculate m/z

2198.182135

Sum Composition

Hex(4)-HexNAc(3)-NeuAc-Cer 42:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

AJKQJMOBIRFNPQ-OMDKDDRUSA-N

InChi (Click to copy)

InChI=1S/C101H179N5O46/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-68(122)106-57(58(119)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)52-137-96-82(132)80(130)85(65(49-112)142-96)145-98-83(133)91(86(66(50-113)143-98)146-94-71(104-55(5)117)88(76(126)63(47-110)139-94)148-97-81(131)79(129)75(125)62(46-109)141-97)150-95-72(105-56(6)118)89(77(127)64(48-111)140-95)149-99-84(134)92(87(67(51-114)144-99)147-93-70(103-54(4)116)78(128)74(124)61(45-108)138-93)152-101(100(135)136)43-59(120)69(102-53(3)115)90(151-101)73(123)60(121)44-107/h39,41,57-67,69-99,107-114,119-121,123-134H,7-38,40,42-52H2,1-6H3,(H,102,115)(H,103,116)(H,104,117)(H,105,118)(H,106,122)(H,135,136)/b41-39+/t57-,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-,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](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]4O)[C@H]3NC(=O)C)[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]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]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC